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 2b4g_1_D DATA FIRST_RESID 2 DATA SEQUENCE SLKVNILGHE FSNPFMNAAG VLCTTEEDLR RMTESESGSL IGKSCTLAPR DATA SEQUENCE TGNPEPRYFG LPLGSINSMG LPNLGVDFYL SYAAQTHDYS RKPLFLSMSG DATA SEQUENCE LSVEESVEMV KKLVPITKEK GTILELNLSC PNVPGKPQVG YDFDTTRTYL DATA SEQUENCE QKVSEAYGLP FGVKMPPYFD IAHFDMAAAV LNDFPLVKFI TCVNSIGNGL DATA SEQUENCE VIDPANETVV IKPKQGFGGL GGKYVLPTAL ANVNAFFRRC PDKLVFGCGG DATA SEQUENCE VYSGEEAFLH ILAGASMVQV GTALHDEGPI IFARLNKELQ EIMTNKGYKT DATA SEQUENCE LDEFRGRVKT MD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.662 174.600 0.103 0.000 1.055 2 S CA 0.000 58.257 58.200 0.094 0.000 1.107 2 S CB 0.000 63.258 63.200 0.097 0.000 0.593 3 L N 1.851 123.134 121.223 0.099 0.000 2.592 3 L HA 0.309 4.649 4.340 -0.000 0.000 0.227 3 L C 0.232 177.134 176.870 0.053 0.000 1.127 3 L CA 0.329 55.222 54.840 0.089 0.000 0.884 3 L CB -0.179 41.953 42.059 0.122 0.000 1.065 3 L HN 0.088 nan 8.230 nan 0.000 0.457 4 K N 0.814 121.251 120.400 0.062 0.000 2.319 4 K HA 0.296 4.616 4.320 -0.000 0.000 0.265 4 K C -0.562 176.069 176.600 0.051 0.000 1.000 4 K CA -0.045 56.284 56.287 0.071 0.000 0.943 4 K CB 1.410 33.953 32.500 0.073 0.000 0.950 4 K HN -0.159 nan 8.250 nan 0.000 0.485 5 V N 2.888 122.863 119.914 0.102 0.000 2.531 5 V HA 0.191 4.310 4.120 -0.000 0.000 0.301 5 V C -0.583 175.646 176.094 0.225 0.000 1.034 5 V CA -0.976 61.380 62.300 0.093 0.000 0.865 5 V CB 1.677 33.481 31.823 -0.031 0.000 0.995 5 V HN 0.752 nan 8.190 nan 0.000 0.424 6 N N 6.123 124.917 118.700 0.158 0.000 2.800 6 N HA 0.566 5.305 4.740 -0.000 0.000 0.240 6 N C -0.834 174.784 175.510 0.181 0.000 1.096 6 N CA -0.053 53.101 53.050 0.173 0.000 0.877 6 N CB 1.977 40.522 38.487 0.098 0.000 1.138 6 N HN 0.804 nan 8.380 nan 0.000 0.509 7 I N -2.376 118.367 120.570 0.287 0.000 3.074 7 I HA 0.453 4.622 4.170 -0.000 0.000 0.310 7 I C 0.398 176.729 176.117 0.356 0.000 1.153 7 I CA -1.013 60.447 61.300 0.266 0.000 0.993 7 I CB 1.902 40.043 38.000 0.236 0.000 1.237 7 I HN 0.217 nan 8.210 nan 0.000 0.443 8 L N 2.770 124.167 121.223 0.290 0.000 3.843 8 L HA -0.234 4.106 4.340 -0.000 0.000 0.411 8 L C 1.142 178.206 176.870 0.323 0.000 1.205 8 L CA 0.756 55.795 54.840 0.332 0.000 0.945 8 L CB -2.220 40.087 42.059 0.413 0.000 1.929 8 L HN 1.353 nan 8.230 nan 0.000 0.934 9 G N -1.485 107.393 108.800 0.129 0.000 2.153 9 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.252 9 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.252 9 G C 0.029 174.716 174.900 -0.355 0.000 0.994 9 G CA 0.870 45.907 45.100 -0.104 0.000 0.698 9 G HN 0.714 nan 8.290 nan 0.000 0.521 10 H N -0.853 118.221 119.070 0.008 0.000 2.865 10 H HA 0.716 5.272 4.556 -0.000 0.000 0.372 10 H C -0.365 174.876 175.328 -0.146 0.000 1.173 10 H CA -0.602 55.355 56.048 -0.153 0.000 1.147 10 H CB 1.627 31.166 29.762 -0.371 0.000 1.805 10 H HN 0.236 nan 8.280 nan 0.000 0.553 11 E N 1.632 121.751 120.200 -0.136 0.000 2.187 11 E HA 0.370 4.720 4.350 -0.000 0.000 0.268 11 E C -1.409 175.051 176.600 -0.234 0.000 0.896 11 E CA -0.634 55.725 56.400 -0.068 0.000 0.766 11 E CB 0.978 30.669 29.700 -0.015 0.000 1.142 11 E HN 0.345 nan 8.360 nan 0.000 0.408 12 F N 2.177 122.157 119.950 0.050 0.000 2.495 12 F HA 0.201 4.728 4.527 -0.000 0.000 0.327 12 F C 1.443 177.253 175.800 0.017 0.000 1.103 12 F CA -0.575 57.442 58.000 0.027 0.000 0.949 12 F CB 2.027 41.022 39.000 -0.008 0.000 1.142 12 F HN 0.470 nan 8.300 nan 0.000 0.457 13 S N 2.060 117.865 115.700 0.175 0.000 2.423 13 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 13 S C 0.184 174.859 174.600 0.125 0.000 1.014 13 S CA 1.415 59.687 58.200 0.120 0.000 0.965 13 S CB -0.656 62.598 63.200 0.090 0.000 0.785 13 S HN 0.857 nan 8.310 nan 0.000 0.495 14 N N -1.481 117.300 118.700 0.135 0.000 2.927 14 N HA 0.403 5.143 4.740 -0.000 0.000 0.248 14 N C -2.971 172.521 175.510 -0.029 0.000 1.443 14 N CA -1.324 51.782 53.050 0.094 0.000 0.870 14 N CB 0.751 39.362 38.487 0.208 0.000 1.444 14 N HN -0.241 nan 8.380 nan 0.000 0.519 15 P HA 0.145 nan 4.420 nan 0.000 0.241 15 P C -0.709 176.290 177.300 -0.501 0.000 1.191 15 P CA 0.490 63.310 63.100 -0.466 0.000 0.771 15 P CB -0.071 31.279 31.700 -0.584 0.000 0.929 16 F N 1.971 121.841 119.950 -0.134 0.000 2.384 16 F HA 0.439 4.966 4.527 -0.000 0.000 0.338 16 F C 1.247 176.891 175.800 -0.259 0.000 1.103 16 F CA -0.333 57.604 58.000 -0.106 0.000 1.157 16 F CB 0.586 39.645 39.000 0.098 0.000 1.167 16 F HN -0.167 nan 8.300 nan 0.000 0.529 17 M N 1.375 120.958 119.600 -0.030 0.000 2.721 17 M HA 0.459 4.939 4.480 -0.000 0.000 0.271 17 M C -1.331 174.987 176.300 0.030 0.000 1.259 17 M CA -1.261 53.916 55.300 -0.205 0.000 0.835 17 M CB 2.011 34.472 32.600 -0.232 0.000 1.689 17 M HN 0.500 nan 8.290 nan 0.000 0.470 18 N N 1.199 119.922 118.700 0.038 0.000 2.415 18 N HA 0.405 5.145 4.740 -0.000 0.000 0.248 18 N C -0.580 174.957 175.510 0.045 0.000 1.271 18 N CA -0.139 53.015 53.050 0.174 0.000 0.913 18 N CB 0.696 39.269 38.487 0.144 0.000 1.129 18 N HN 0.839 nan 8.380 nan 0.000 0.444 19 A N 0.307 123.158 122.820 0.052 0.000 2.388 19 A HA 0.519 4.838 4.320 -0.000 0.000 0.257 19 A C 0.601 178.193 177.584 0.013 0.000 1.095 19 A CA -0.360 51.685 52.037 0.013 0.000 0.791 19 A CB -0.390 18.622 19.000 0.020 0.000 1.029 19 A HN 0.973 nan 8.150 nan 0.000 0.489 20 A N 1.325 124.143 122.820 -0.004 0.000 2.540 20 A HA 0.469 4.789 4.320 -0.000 0.000 0.239 20 A C 1.631 179.218 177.584 0.004 0.000 1.061 20 A CA 0.949 52.982 52.037 -0.006 0.000 0.758 20 A CB -0.611 18.380 19.000 -0.016 0.000 0.991 20 A HN 2.739 nan 8.150 nan 0.000 0.502 21 G N 0.762 109.563 108.800 0.003 0.000 2.279 21 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.223 21 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.223 21 G C 0.187 175.114 174.900 0.045 0.000 1.015 21 G CA 0.080 45.192 45.100 0.020 0.000 0.621 21 G HN 1.572 nan 8.290 nan 0.000 0.506 22 V N 1.882 121.828 119.914 0.053 0.000 2.394 22 V HA 0.663 4.782 4.120 -0.000 0.000 0.282 22 V C 1.076 177.197 176.094 0.045 0.000 1.031 22 V CA 0.052 62.394 62.300 0.069 0.000 0.881 22 V CB 1.375 33.251 31.823 0.089 0.000 0.982 22 V HN 1.258 nan 8.190 nan 0.000 0.451 23 L N 5.879 127.110 121.223 0.014 0.000 3.795 23 L HA -0.219 4.121 4.340 -0.000 0.000 0.489 23 L C 0.515 177.399 176.870 0.023 0.000 1.259 23 L CA 1.555 56.396 54.840 0.003 0.000 0.765 23 L CB -0.635 41.432 42.059 0.014 0.000 1.519 23 L HN 1.099 nan 8.230 nan 0.000 0.842 24 C N -4.279 115.038 119.300 0.028 0.000 3.797 24 C HA 0.420 4.880 4.460 -0.000 0.000 0.321 24 C C 1.548 176.605 174.990 0.112 0.000 2.729 24 C CA 0.086 59.130 59.018 0.042 0.000 1.592 24 C CB -0.570 27.186 27.740 0.027 0.000 3.301 24 C HN 0.558 nan 8.230 nan 0.000 0.365 25 T N 2.161 116.775 114.554 0.100 0.000 2.983 25 T HA 0.147 4.497 4.350 -0.000 0.000 0.250 25 T C 1.123 175.883 174.700 0.100 0.000 1.037 25 T CA 1.998 64.196 62.100 0.163 0.000 1.142 25 T CB 0.141 69.050 68.868 0.070 0.000 0.876 25 T HN 0.849 nan 8.240 nan 0.000 0.455 26 T N -0.387 114.158 114.554 -0.016 0.000 2.948 26 T HA 0.466 4.816 4.350 -0.000 0.000 0.285 26 T C 0.955 175.665 174.700 0.018 0.000 1.019 26 T CA -0.761 61.249 62.100 -0.151 0.000 1.013 26 T CB 2.223 71.016 68.868 -0.126 0.000 1.117 26 T HN 0.136 nan 8.240 nan 0.000 0.533 27 E N 0.053 120.312 120.200 0.099 0.000 2.085 27 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 27 E C 1.818 178.478 176.600 0.101 0.000 0.994 27 E CA 1.476 58.019 56.400 0.237 0.000 0.801 27 E CB -0.067 29.820 29.700 0.312 0.000 0.743 27 E HN 0.764 nan 8.360 nan 0.000 0.453 28 E N 0.776 121.007 120.200 0.052 0.000 2.110 28 E HA -0.185 4.164 4.350 -0.000 0.000 0.193 28 E C 1.539 178.154 176.600 0.024 0.000 0.988 28 E CA 1.562 57.984 56.400 0.037 0.000 0.804 28 E CB -0.109 29.599 29.700 0.012 0.000 0.745 28 E HN 0.316 nan 8.360 nan 0.000 0.458 29 D N -0.233 120.171 120.400 0.006 0.000 2.104 29 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 29 D C 2.042 178.345 176.300 0.006 0.000 0.994 29 D CA 1.028 55.029 54.000 0.002 0.000 0.830 29 D CB -0.254 40.546 40.800 -0.001 0.000 0.959 29 D HN 0.254 nan 8.370 nan 0.000 0.452 30 L N 0.358 121.560 121.223 -0.035 0.000 2.056 30 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 30 L C 2.669 179.585 176.870 0.076 0.000 1.078 30 L CA 0.765 55.552 54.840 -0.089 0.000 0.749 30 L CB -0.355 41.375 42.059 -0.547 0.000 0.901 30 L HN -0.042 nan 8.230 nan 0.000 0.433 31 R N 0.665 121.235 120.500 0.117 0.000 2.096 31 R HA -0.207 4.133 4.340 -0.000 0.000 0.240 31 R C 2.483 178.840 176.300 0.095 0.000 1.139 31 R CA 1.826 58.012 56.100 0.144 0.000 0.952 31 R CB -0.120 30.250 30.300 0.117 0.000 0.854 31 R HN 0.295 nan 8.270 nan 0.000 0.436 32 R N -0.579 119.962 120.500 0.067 0.000 2.092 32 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 32 R C 2.396 178.739 176.300 0.071 0.000 1.119 32 R CA 1.337 57.471 56.100 0.057 0.000 0.970 32 R CB -0.186 30.137 30.300 0.039 0.000 0.864 32 R HN 0.231 nan 8.270 nan 0.000 0.440 33 M N 0.108 119.750 119.600 0.071 0.000 2.159 33 M HA -0.115 4.364 4.480 -0.000 0.000 0.263 33 M C 1.986 178.318 176.300 0.052 0.000 1.063 33 M CA 1.804 57.142 55.300 0.062 0.000 1.110 33 M CB -0.832 31.794 32.600 0.043 0.000 1.374 33 M HN 0.109 nan 8.290 nan 0.000 0.411 34 T N 0.010 114.625 114.554 0.102 0.000 2.777 34 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 34 T C 1.665 176.399 174.700 0.057 0.000 1.040 34 T CA 1.189 63.361 62.100 0.119 0.000 1.141 34 T CB -0.136 68.844 68.868 0.186 0.000 0.868 34 T HN 0.466 nan 8.240 nan 0.000 0.444 35 E N 1.568 121.800 120.200 0.055 0.000 2.268 35 E HA -0.025 4.324 4.350 -0.000 0.000 0.195 35 E C 1.478 178.104 176.600 0.043 0.000 0.995 35 E CA 0.364 56.788 56.400 0.040 0.000 0.836 35 E CB -0.018 29.707 29.700 0.041 0.000 0.763 35 E HN 0.506 nan 8.360 nan 0.000 0.491 36 S N 0.827 116.560 115.700 0.055 0.000 2.612 36 S HA -0.011 4.459 4.470 -0.000 0.000 0.253 36 S C 0.980 175.608 174.600 0.047 0.000 1.346 36 S CA -0.396 57.853 58.200 0.082 0.000 0.976 36 S CB 0.734 64.026 63.200 0.153 0.000 0.949 36 S HN -0.033 nan 8.310 nan 0.000 0.584 37 E N 0.727 120.979 120.200 0.086 0.000 2.502 37 E HA 0.065 4.414 4.350 -0.000 0.000 0.194 37 E C 0.709 177.315 176.600 0.009 0.000 1.062 37 E CA 0.227 56.667 56.400 0.066 0.000 0.867 37 E CB -0.391 29.369 29.700 0.101 0.000 0.888 37 E HN 0.729 nan 8.360 nan 0.000 0.510 38 S N -0.652 114.929 115.700 -0.199 0.000 2.563 38 S HA 0.134 4.603 4.470 -0.000 0.000 0.284 38 S C 1.474 176.006 174.600 -0.114 0.000 1.331 38 S CA 0.021 57.971 58.200 -0.418 0.000 1.047 38 S CB 1.491 64.082 63.200 -1.014 0.000 0.859 38 S HN 0.137 nan 8.310 nan 0.000 0.514 39 G N 1.053 109.846 108.800 -0.011 0.000 2.422 39 G HA2 0.200 4.160 3.960 -0.000 0.000 0.218 39 G HA3 0.200 4.160 3.960 -0.000 0.000 0.218 39 G C 0.578 175.597 174.900 0.198 0.000 1.140 39 G CA 0.689 45.858 45.100 0.115 0.000 0.775 39 G HN 0.897 nan 8.290 nan 0.000 0.545 40 S N -1.866 113.881 115.700 0.079 0.000 2.757 40 S HA 0.729 5.198 4.470 -0.000 0.000 0.285 40 S C -1.699 172.908 174.600 0.011 0.000 1.196 40 S CA -0.343 57.959 58.200 0.170 0.000 0.856 40 S CB 0.880 64.344 63.200 0.439 0.000 1.212 40 S HN 0.826 nan 8.310 nan 0.000 0.516 41 L N 0.091 121.372 121.223 0.098 0.000 2.775 41 L HA 0.825 5.165 4.340 -0.000 0.000 0.263 41 L C -1.803 175.139 176.870 0.119 0.000 1.017 41 L CA -0.967 53.891 54.840 0.029 0.000 0.891 41 L CB 1.793 43.852 42.059 0.002 0.000 1.482 41 L HN 0.775 nan 8.230 nan 0.000 0.410 42 I N 0.645 121.251 120.570 0.060 0.000 2.619 42 I HA 0.731 4.901 4.170 -0.000 0.000 0.292 42 I C 0.292 176.433 176.117 0.040 0.000 1.100 42 I CA -0.377 60.982 61.300 0.098 0.000 1.043 42 I CB 2.111 40.135 38.000 0.039 0.000 1.239 42 I HN 0.908 nan 8.210 nan 0.000 0.420 43 G N 4.262 113.084 108.800 0.037 0.000 2.569 43 G HA2 0.173 4.133 3.960 -0.000 0.000 0.249 43 G HA3 0.173 4.133 3.960 -0.000 0.000 0.249 43 G C -0.544 174.277 174.900 -0.131 0.000 1.216 43 G CA -0.423 44.660 45.100 -0.028 0.000 0.845 43 G HN 0.705 nan 8.290 nan 0.000 0.568 44 K N 0.779 121.070 120.400 -0.183 0.000 2.524 44 K HA 0.044 4.364 4.320 -0.000 0.000 0.279 44 K C 0.718 177.115 176.600 -0.337 0.000 0.993 44 K CA 0.218 56.382 56.287 -0.206 0.000 1.030 44 K CB 0.112 32.539 32.500 -0.120 0.000 0.891 44 K HN 0.239 nan 8.250 nan 0.000 0.488 45 S N 3.469 119.060 115.700 -0.181 0.000 2.629 45 S HA -0.009 4.461 4.470 -0.000 0.000 0.302 45 S C 0.112 174.604 174.600 -0.180 0.000 1.244 45 S CA -0.047 58.061 58.200 -0.154 0.000 1.098 45 S CB -1.129 62.022 63.200 -0.082 0.000 0.858 45 S HN 0.699 nan 8.310 nan 0.000 0.502 46 C N 3.516 122.699 119.300 -0.194 0.000 2.486 46 C HA 0.969 5.429 4.460 -0.000 0.000 0.348 46 C C 0.434 175.418 174.990 -0.010 0.000 1.203 46 C CA -0.816 58.131 59.018 -0.118 0.000 1.911 46 C CB 0.826 28.468 27.740 -0.163 0.000 2.340 46 C HN 0.774 nan 8.230 nan 0.000 0.511 47 T N -0.424 114.161 114.554 0.051 0.000 2.926 47 T HA 0.457 4.807 4.350 -0.000 0.000 0.289 47 T C 0.608 175.352 174.700 0.074 0.000 1.054 47 T CA -0.647 61.482 62.100 0.049 0.000 1.015 47 T CB 1.371 70.264 68.868 0.041 0.000 1.167 47 T HN 0.921 nan 8.240 nan 0.000 0.526 48 L N 0.716 121.971 121.223 0.054 0.000 2.012 48 L HA 0.212 4.551 4.340 -0.000 0.000 0.210 48 L C 1.268 178.179 176.870 0.069 0.000 1.073 48 L CA 1.728 56.602 54.840 0.057 0.000 0.748 48 L CB -0.746 41.334 42.059 0.035 0.000 0.891 48 L HN 0.947 nan 8.230 nan 0.000 0.431 49 A N -1.154 121.702 122.820 0.059 0.000 2.294 49 A HA 0.608 4.927 4.320 -0.000 0.000 0.330 49 A C -2.427 175.199 177.584 0.069 0.000 1.133 49 A CA -1.663 50.408 52.037 0.058 0.000 0.836 49 A CB 0.104 19.128 19.000 0.040 0.000 1.190 49 A HN 0.049 nan 8.150 nan 0.000 0.492 50 P HA 0.137 nan 4.420 nan 0.000 0.265 50 P C -0.616 176.712 177.300 0.046 0.000 1.187 50 P CA 0.472 63.607 63.100 0.058 0.000 0.766 50 P CB 0.333 32.052 31.700 0.032 0.000 0.820 51 R N 0.781 121.310 120.500 0.048 0.000 2.561 51 R HA 0.275 4.614 4.340 -0.000 0.000 0.297 51 R C 1.301 177.618 176.300 0.029 0.000 0.969 51 R CA -0.329 55.792 56.100 0.036 0.000 0.879 51 R CB 1.337 31.659 30.300 0.037 0.000 1.178 51 R HN 0.484 nan 8.270 nan 0.000 0.445 52 T N -0.708 113.859 114.554 0.022 0.000 2.942 52 T HA 0.179 4.529 4.350 -0.000 0.000 0.265 52 T C 1.129 175.842 174.700 0.023 0.000 1.062 52 T CA 0.610 62.721 62.100 0.018 0.000 1.139 52 T CB -0.010 68.867 68.868 0.015 0.000 0.883 52 T HN 0.842 nan 8.240 nan 0.000 0.468 53 G N 1.776 110.591 108.800 0.024 0.000 2.568 53 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.222 53 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.222 53 G C -0.885 174.030 174.900 0.026 0.000 1.321 53 G CA -0.394 44.722 45.100 0.026 0.000 0.893 53 G HN 0.639 nan 8.290 nan 0.000 0.569 54 N N 2.212 120.930 118.700 0.031 0.000 2.483 54 N HA 0.577 5.317 4.740 -0.000 0.000 0.269 54 N C -2.002 173.529 175.510 0.035 0.000 1.209 54 N CA -0.829 52.239 53.050 0.031 0.000 0.969 54 N CB 0.590 39.097 38.487 0.035 0.000 1.173 54 N HN 0.497 nan 8.380 nan 0.000 0.475 55 P HA 0.117 nan 4.420 nan 0.000 0.269 55 P C -0.578 176.748 177.300 0.043 0.000 1.215 55 P CA 0.071 63.191 63.100 0.032 0.000 0.780 55 P CB 0.801 32.516 31.700 0.025 0.000 0.898 56 E N 1.941 122.169 120.200 0.046 0.000 2.283 56 E HA 0.332 4.682 4.350 -0.000 0.000 0.267 56 E C -1.872 174.762 176.600 0.057 0.000 1.045 56 E CA -1.791 54.646 56.400 0.062 0.000 0.884 56 E CB 0.023 29.762 29.700 0.064 0.000 1.106 56 E HN 0.431 nan 8.360 nan 0.000 0.408 57 P HA 0.075 nan 4.420 nan 0.000 0.275 57 P C -0.585 176.779 177.300 0.106 0.000 1.227 57 P CA 0.015 63.183 63.100 0.113 0.000 0.781 57 P CB 0.783 32.573 31.700 0.150 0.000 0.906 58 R N 1.053 121.635 120.500 0.136 0.000 2.541 58 R HA 0.224 4.564 4.340 -0.000 0.000 0.332 58 R C -0.566 175.837 176.300 0.172 0.000 0.951 58 R CA -0.379 55.794 56.100 0.122 0.000 1.136 58 R CB 0.198 30.558 30.300 0.100 0.000 1.449 58 R HN 0.390 nan 8.270 nan 0.000 0.531 59 Y N 0.596 120.944 120.300 0.080 0.000 2.425 59 Y HA 0.576 5.126 4.550 -0.000 0.000 0.344 59 Y C -1.789 174.204 175.900 0.154 0.000 0.969 59 Y CA -1.735 56.398 58.100 0.054 0.000 1.052 59 Y CB 1.911 40.357 38.460 -0.023 0.000 1.215 59 Y HN -0.001 nan 8.280 nan 0.000 0.451 60 F N 4.548 124.162 119.950 -0.561 0.000 2.617 60 F HA 0.610 5.137 4.527 -0.000 0.000 0.325 60 F C -0.020 175.498 175.800 -0.471 0.000 1.179 60 F CA -0.751 57.067 58.000 -0.303 0.000 0.965 60 F CB 1.417 40.325 39.000 -0.154 0.000 1.232 60 F HN 0.702 nan 8.300 nan 0.000 0.461 61 G N 6.189 114.668 108.800 -0.536 0.000 2.390 61 G HA2 0.544 4.504 3.960 -0.000 0.000 0.270 61 G HA3 0.544 4.504 3.960 -0.000 0.000 0.270 61 G C -1.282 173.492 174.900 -0.211 0.000 1.211 61 G CA -0.414 44.541 45.100 -0.241 0.000 0.842 61 G HN 0.644 nan 8.290 nan 0.000 0.519 62 L N 2.649 123.865 121.223 -0.012 0.000 2.354 62 L HA 0.342 4.682 4.340 -0.000 0.000 0.264 62 L C -1.523 175.370 176.870 0.040 0.000 1.008 62 L CA -2.023 52.866 54.840 0.082 0.000 0.819 62 L CB 2.833 45.023 42.059 0.218 0.000 1.339 62 L HN 0.327 nan 8.230 nan 0.000 0.420 63 P HA -0.141 nan 4.420 nan 0.000 0.217 63 P C 1.062 178.293 177.300 -0.115 0.000 1.151 63 P CA 1.441 64.518 63.100 -0.037 0.000 0.849 63 P CB 0.224 31.907 31.700 -0.029 0.000 0.787 64 L N -3.302 117.808 121.223 -0.188 0.000 2.700 64 L HA 0.411 4.751 4.340 -0.000 0.000 0.234 64 L C 1.327 177.979 176.870 -0.364 0.000 1.156 64 L CA 0.116 54.693 54.840 -0.438 0.000 0.946 64 L CB -0.081 41.480 42.059 -0.830 0.000 1.216 64 L HN 0.138 nan 8.230 nan 0.000 0.493 65 G N -0.067 108.730 108.800 -0.005 0.000 2.104 65 G HA2 0.054 4.014 3.960 -0.000 0.000 0.055 65 G HA3 0.054 4.014 3.960 -0.000 0.000 0.055 65 G C -0.891 174.120 174.900 0.184 0.000 0.815 65 G CA 0.251 45.475 45.100 0.207 0.000 1.125 65 G HN 0.209 nan 8.290 nan 0.000 0.379 66 S N -0.944 114.861 115.700 0.176 0.000 2.547 66 S HA 0.727 5.197 4.470 -0.000 0.000 0.270 66 S C -1.325 173.227 174.600 -0.081 0.000 1.150 66 S CA -0.272 57.882 58.200 -0.077 0.000 0.850 66 S CB 1.991 65.076 63.200 -0.192 0.000 1.118 66 S HN 1.582 nan 8.310 nan 0.000 0.461 67 I N 2.331 122.773 120.570 -0.212 0.000 2.465 67 I HA 0.694 4.864 4.170 -0.000 0.000 0.291 67 I C -1.462 174.523 176.117 -0.219 0.000 1.014 67 I CA -0.596 60.608 61.300 -0.160 0.000 1.093 67 I CB 1.612 39.544 38.000 -0.114 0.000 1.267 67 I HN 1.043 nan 8.210 nan 0.000 0.431 68 N N 3.527 122.164 118.700 -0.105 0.000 2.329 68 N HA 0.463 5.203 4.740 -0.000 0.000 0.282 68 N C -1.547 173.975 175.510 0.020 0.000 1.198 68 N CA -0.650 52.384 53.050 -0.027 0.000 0.790 68 N CB 2.261 40.789 38.487 0.068 0.000 1.579 68 N HN 0.263 nan 8.380 nan 0.000 0.475 69 S N 1.793 117.522 115.700 0.048 0.000 2.407 69 S HA 0.219 4.689 4.470 -0.000 0.000 0.166 69 S C 0.436 175.071 174.600 0.059 0.000 1.445 69 S CA -0.638 57.591 58.200 0.048 0.000 1.260 69 S CB -0.274 62.953 63.200 0.044 0.000 1.401 69 S HN 0.600 nan 8.310 nan 0.000 0.379 70 M N 1.116 120.758 119.600 0.069 0.000 2.175 70 M HA 0.184 4.664 4.480 -0.000 0.000 0.264 70 M C 1.796 178.124 176.300 0.047 0.000 1.063 70 M CA 1.594 56.936 55.300 0.070 0.000 1.119 70 M CB -1.708 30.938 32.600 0.076 0.000 1.377 70 M HN 0.877 nan 8.290 nan 0.000 0.415 71 G N 1.073 109.893 108.800 0.034 0.000 2.204 71 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 71 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 71 G C 0.298 175.210 174.900 0.020 0.000 1.062 71 G CA 0.110 45.224 45.100 0.023 0.000 0.798 71 G HN 0.523 nan 8.290 nan 0.000 0.496 72 L N -2.085 119.149 121.223 0.018 0.000 3.597 72 L HA -0.122 4.218 4.340 -0.000 0.000 0.440 72 L C -1.440 175.444 176.870 0.023 0.000 1.277 72 L CA 0.457 55.304 54.840 0.012 0.000 0.852 72 L CB -1.363 40.697 42.059 0.002 0.000 1.708 72 L HN 0.421 nan 8.230 nan 0.000 0.885 73 P HA 0.178 nan 4.420 nan 0.000 0.271 73 P C -0.581 176.750 177.300 0.052 0.000 1.226 73 P CA 0.332 63.454 63.100 0.037 0.000 0.765 73 P CB 1.042 32.763 31.700 0.035 0.000 0.835 74 N N 1.240 119.986 118.700 0.076 0.000 2.961 74 N HA 0.206 4.946 4.740 -0.000 0.000 0.245 74 N C 0.034 175.643 175.510 0.164 0.000 1.404 74 N CA -0.963 52.183 53.050 0.160 0.000 0.880 74 N CB 0.363 38.951 38.487 0.169 0.000 1.461 74 N HN 0.023 nan 8.380 nan 0.000 0.510 75 L N 0.261 121.613 121.223 0.215 0.000 2.599 75 L HA 0.356 4.696 4.340 -0.000 0.000 0.230 75 L C 0.838 177.770 176.870 0.103 0.000 1.141 75 L CA 0.595 55.420 54.840 -0.024 0.000 0.877 75 L CB -1.406 40.352 42.059 -0.502 0.000 1.009 75 L HN 0.996 nan 8.230 nan 0.000 0.447 76 G N -0.540 108.435 108.800 0.293 0.000 2.692 76 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.686 76 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.686 76 G C 0.222 175.331 174.900 0.348 0.000 1.243 76 G CA -0.370 44.879 45.100 0.247 0.000 0.782 76 G HN -0.209 nan 8.290 nan 0.000 0.625 77 V N 0.798 120.874 119.914 0.271 0.000 2.392 77 V HA -0.140 3.980 4.120 -0.000 0.000 0.249 77 V C 2.548 178.772 176.094 0.217 0.000 1.059 77 V CA 3.140 65.606 62.300 0.275 0.000 1.051 77 V CB -0.523 31.389 31.823 0.149 0.000 0.658 77 V HN 0.786 nan 8.190 nan 0.000 0.455 78 D N -0.514 119.975 120.400 0.150 0.000 2.149 78 D HA -0.223 4.417 4.640 -0.000 0.000 0.198 78 D C 1.809 178.154 176.300 0.074 0.000 0.990 78 D CA 1.874 55.933 54.000 0.099 0.000 0.839 78 D CB -0.399 40.450 40.800 0.083 0.000 0.948 78 D HN 0.625 nan 8.370 nan 0.000 0.460 79 F N 0.367 120.275 119.950 -0.071 0.000 2.075 79 F HA -0.277 4.250 4.527 -0.000 0.000 0.297 79 F C 2.064 177.744 175.800 -0.200 0.000 1.113 79 F CA 1.400 59.273 58.000 -0.211 0.000 1.218 79 F CB -0.393 38.338 39.000 -0.448 0.000 0.984 79 F HN -0.075 nan 8.300 nan 0.000 0.472 80 Y N 0.574 120.811 120.300 -0.105 0.000 2.242 80 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 80 Y C 2.305 178.155 175.900 -0.083 0.000 1.137 80 Y CA 1.467 59.473 58.100 -0.156 0.000 1.181 80 Y CB -0.914 37.582 38.460 0.060 0.000 0.989 80 Y HN 0.078 nan 8.280 nan 0.000 0.527 81 L N -1.329 119.947 121.223 0.090 0.000 2.046 81 L HA -0.238 4.101 4.340 -0.000 0.000 0.208 81 L C 2.699 179.571 176.870 0.004 0.000 1.077 81 L CA 1.632 56.511 54.840 0.066 0.000 0.747 81 L CB -0.743 41.358 42.059 0.070 0.000 0.896 81 L HN 0.159 nan 8.230 nan 0.000 0.432 82 S N -1.000 114.662 115.700 -0.063 0.000 2.368 82 S HA -0.256 4.214 4.470 -0.000 0.000 0.225 82 S C 2.064 176.596 174.600 -0.114 0.000 1.030 82 S CA 1.137 59.289 58.200 -0.079 0.000 0.999 82 S CB -0.373 62.780 63.200 -0.077 0.000 0.844 82 S HN 0.457 nan 8.310 nan 0.000 0.459 83 Y N 2.061 122.139 120.300 -0.369 0.000 2.114 83 Y HA -0.161 4.389 4.550 -0.000 0.000 0.282 83 Y C 2.371 178.231 175.900 -0.066 0.000 1.165 83 Y CA 1.588 59.510 58.100 -0.297 0.000 1.148 83 Y CB -0.889 37.265 38.460 -0.511 0.000 0.972 83 Y HN 0.310 nan 8.280 nan 0.000 0.504 84 A N 0.061 122.896 122.820 0.025 0.000 1.930 84 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 84 A C 2.344 180.011 177.584 0.138 0.000 1.175 84 A CA 1.832 53.935 52.037 0.110 0.000 0.627 84 A CB -1.353 17.751 19.000 0.173 0.000 0.815 84 A HN 0.598 nan 8.150 nan 0.000 0.443 85 A N -1.616 121.233 122.820 0.049 0.000 1.975 85 A HA 0.040 4.360 4.320 -0.000 0.000 0.215 85 A C 1.984 179.577 177.584 0.015 0.000 1.170 85 A CA 1.422 53.480 52.037 0.034 0.000 0.656 85 A CB -0.129 18.879 19.000 0.013 0.000 0.821 85 A HN 0.596 nan 8.150 nan 0.000 0.449 86 Q N -2.513 117.269 119.800 -0.029 0.000 2.313 86 Q HA 0.094 4.434 4.340 -0.000 0.000 0.263 86 Q C 1.319 177.267 176.000 -0.087 0.000 0.820 86 Q CA 0.905 56.682 55.803 -0.043 0.000 0.974 86 Q CB 0.881 29.598 28.738 -0.035 0.000 1.156 86 Q HN 0.523 nan 8.270 nan 0.000 0.517 87 T N -0.888 113.546 114.554 -0.201 0.000 3.071 87 T HA 0.018 4.368 4.350 -0.000 0.000 0.239 87 T C 0.143 174.602 174.700 -0.400 0.000 0.997 87 T CA 0.055 61.993 62.100 -0.270 0.000 1.134 87 T CB -0.102 68.609 68.868 -0.262 0.000 0.928 87 T HN 0.198 nan 8.240 nan 0.000 0.453 88 H N 2.656 121.242 119.070 -0.806 0.000 2.848 88 H HA 0.242 4.798 4.556 -0.000 0.000 0.341 88 H C -0.439 174.633 175.328 -0.426 0.000 1.060 88 H CA -0.229 55.352 56.048 -0.779 0.000 1.444 88 H CB 0.322 29.488 29.762 -0.993 0.000 1.446 88 H HN -0.034 nan 8.280 nan 0.000 0.583 89 D N 4.302 124.064 120.400 -1.062 0.000 2.441 89 D HA -0.014 4.626 4.640 -0.000 0.000 0.221 89 D C -0.047 175.795 176.300 -0.765 0.000 1.156 89 D CA -0.141 53.475 54.000 -0.640 0.000 0.896 89 D CB -0.305 40.269 40.800 -0.378 0.000 1.028 89 D HN 0.584 nan 8.370 nan 0.000 0.509 90 Y N 1.271 121.379 120.300 -0.321 0.000 2.574 90 Y HA -0.137 4.413 4.550 -0.000 0.000 0.294 90 Y C 2.586 178.434 175.900 -0.087 0.000 1.142 90 Y CA 0.873 58.911 58.100 -0.103 0.000 1.314 90 Y CB -0.070 38.390 38.460 0.000 0.000 0.991 90 Y HN 0.412 nan 8.280 nan 0.000 0.555 91 S N -0.429 115.269 115.700 -0.004 0.000 2.453 91 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 91 S C 2.020 176.598 174.600 -0.038 0.000 1.005 91 S CA 0.363 58.553 58.200 -0.016 0.000 0.949 91 S CB 0.036 63.220 63.200 -0.027 0.000 0.774 91 S HN 0.286 nan 8.310 nan 0.000 0.510 92 R N 2.063 122.512 120.500 -0.085 0.000 2.052 92 R HA 0.247 4.587 4.340 -0.000 0.000 0.224 92 R C 0.489 176.781 176.300 -0.013 0.000 1.149 92 R CA 1.196 57.261 56.100 -0.058 0.000 0.962 92 R CB -0.355 29.890 30.300 -0.090 0.000 0.856 92 R HN 0.737 nan 8.270 nan 0.000 0.433 93 K N -0.194 120.211 120.400 0.009 0.000 2.587 93 K HA 0.424 4.743 4.320 -0.000 0.000 0.276 93 K C -3.157 173.521 176.600 0.130 0.000 0.956 93 K CA -1.838 54.486 56.287 0.061 0.000 0.857 93 K CB 2.175 34.731 32.500 0.095 0.000 1.431 93 K HN -0.252 nan 8.250 nan 0.000 0.420 94 P HA 0.104 nan 4.420 nan 0.000 0.270 94 P C -1.151 176.150 177.300 0.003 0.000 1.223 94 P CA -0.576 62.518 63.100 -0.010 0.000 0.785 94 P CB 0.385 31.834 31.700 -0.418 0.000 0.923 95 L N 2.180 123.346 121.223 -0.095 0.000 2.362 95 L HA 0.579 4.919 4.340 -0.000 0.000 0.275 95 L C -1.448 175.371 176.870 -0.085 0.000 0.998 95 L CA -0.414 54.327 54.840 -0.165 0.000 0.820 95 L CB 0.632 42.393 42.059 -0.497 0.000 1.270 95 L HN 0.104 nan 8.230 nan 0.000 0.415 96 F N 4.762 124.724 119.950 0.020 0.000 2.425 96 F HA 0.621 5.148 4.527 -0.000 0.000 0.331 96 F C -0.248 175.588 175.800 0.061 0.000 1.085 96 F CA -0.536 57.514 58.000 0.082 0.000 1.028 96 F CB 1.455 40.520 39.000 0.109 0.000 1.177 96 F HN 0.217 nan 8.300 nan 0.000 0.487 97 L N 1.844 123.217 121.223 0.249 0.000 2.341 97 L HA 0.430 4.770 4.340 -0.000 0.000 0.278 97 L C -0.131 176.805 176.870 0.109 0.000 1.005 97 L CA -0.728 54.196 54.840 0.139 0.000 0.818 97 L CB 1.965 44.087 42.059 0.106 0.000 1.259 97 L HN 0.558 nan 8.230 nan 0.000 0.418 98 S N 4.272 119.988 115.700 0.027 0.000 2.475 98 S HA 0.625 5.095 4.470 -0.000 0.000 0.281 98 S C -0.361 174.196 174.600 -0.072 0.000 1.198 98 S CA -0.594 57.600 58.200 -0.009 0.000 1.063 98 S CB 0.389 63.571 63.200 -0.029 0.000 0.972 98 S HN 0.492 nan 8.310 nan 0.000 0.486 99 M N 4.045 123.608 119.600 -0.061 0.000 2.227 99 M HA 0.318 4.798 4.480 -0.000 0.000 0.335 99 M C -0.249 176.018 176.300 -0.056 0.000 1.053 99 M CA -0.425 54.834 55.300 -0.069 0.000 0.973 99 M CB 1.977 34.529 32.600 -0.081 0.000 1.623 99 M HN 0.567 nan 8.290 nan 0.000 0.434 100 S N 2.473 118.145 115.700 -0.045 0.000 2.060 100 S HA 0.462 4.932 4.470 -0.000 0.000 0.156 100 S C 0.063 174.664 174.600 0.001 0.000 1.690 100 S CA -0.601 57.582 58.200 -0.030 0.000 1.238 100 S CB 0.154 63.327 63.200 -0.046 0.000 1.150 100 S HN 0.929 nan 8.310 nan 0.000 0.437 101 G N 1.930 110.747 108.800 0.029 0.000 2.432 101 G HA2 0.327 4.287 3.960 -0.000 0.000 0.239 101 G HA3 0.327 4.287 3.960 -0.000 0.000 0.239 101 G C 0.663 175.611 174.900 0.079 0.000 1.291 101 G CA -0.453 44.675 45.100 0.047 0.000 0.863 101 G HN 0.715 nan 8.290 nan 0.000 0.560 102 L N 1.224 122.481 121.223 0.057 0.000 2.599 102 L HA 0.168 4.508 4.340 -0.000 0.000 0.230 102 L C 1.229 178.157 176.870 0.097 0.000 1.141 102 L CA 0.276 55.153 54.840 0.062 0.000 0.877 102 L CB -0.518 41.560 42.059 0.031 0.000 1.009 102 L HN 0.605 nan 8.230 nan 0.000 0.447 103 S N -2.586 113.172 115.700 0.095 0.000 2.618 103 S HA 0.324 4.794 4.470 -0.000 0.000 0.277 103 S C 0.765 175.317 174.600 -0.081 0.000 1.138 103 S CA -0.357 57.878 58.200 0.059 0.000 0.844 103 S CB 1.650 64.849 63.200 -0.003 0.000 1.127 103 S HN -0.114 nan 8.310 nan 0.000 0.474 104 V N -0.923 118.767 119.914 -0.374 0.000 2.343 104 V HA -0.103 4.017 4.120 -0.000 0.000 0.247 104 V C 2.046 177.958 176.094 -0.303 0.000 1.051 104 V CA 2.104 64.002 62.300 -0.669 0.000 1.036 104 V CB -1.629 29.755 31.823 -0.733 0.000 0.654 104 V HN 0.850 nan 8.190 nan 0.000 0.451 105 E N 0.781 120.872 120.200 -0.181 0.000 2.058 105 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 105 E C 2.266 178.818 176.600 -0.080 0.000 0.997 105 E CA 1.857 58.192 56.400 -0.108 0.000 0.801 105 E CB -0.367 29.291 29.700 -0.069 0.000 0.746 105 E HN 0.844 nan 8.360 nan 0.000 0.450 106 E N 0.064 120.227 120.200 -0.062 0.000 2.051 106 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 106 E C 1.878 178.456 176.600 -0.038 0.000 0.991 106 E CA 1.349 57.730 56.400 -0.031 0.000 0.799 106 E CB 0.058 29.755 29.700 -0.006 0.000 0.748 106 E HN 0.119 nan 8.360 nan 0.000 0.449 107 S N 0.040 115.708 115.700 -0.053 0.000 2.368 107 S HA -0.140 4.329 4.470 -0.000 0.000 0.225 107 S C 2.055 176.597 174.600 -0.096 0.000 1.030 107 S CA 1.070 59.235 58.200 -0.059 0.000 0.999 107 S CB -0.197 62.988 63.200 -0.024 0.000 0.844 107 S HN 0.135 nan 8.310 nan 0.000 0.459 108 V N 2.064 121.909 119.914 -0.114 0.000 2.287 108 V HA -0.217 3.902 4.120 -0.000 0.000 0.248 108 V C 2.419 178.480 176.094 -0.056 0.000 1.053 108 V CA 1.764 64.007 62.300 -0.096 0.000 1.027 108 V CB -0.653 31.111 31.823 -0.098 0.000 0.646 108 V HN 0.505 nan 8.190 nan 0.000 0.447 109 E N -0.598 119.576 120.200 -0.044 0.000 2.051 109 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 109 E C 2.267 178.862 176.600 -0.010 0.000 0.991 109 E CA 1.581 57.970 56.400 -0.020 0.000 0.799 109 E CB -0.207 29.485 29.700 -0.013 0.000 0.748 109 E HN 0.542 nan 8.360 nan 0.000 0.449 110 M N 0.528 120.117 119.600 -0.018 0.000 2.067 110 M HA -0.166 4.314 4.480 -0.000 0.000 0.260 110 M C 2.698 178.985 176.300 -0.023 0.000 1.069 110 M CA 1.459 56.753 55.300 -0.010 0.000 1.117 110 M CB -0.493 32.098 32.600 -0.016 0.000 1.334 110 M HN 0.141 nan 8.290 nan 0.000 0.407 111 V N -1.607 118.266 119.914 -0.069 0.000 2.594 111 V HA -0.222 3.898 4.120 -0.000 0.000 0.253 111 V C 1.939 178.072 176.094 0.066 0.000 1.069 111 V CA 1.696 63.944 62.300 -0.087 0.000 1.082 111 V CB -1.025 30.660 31.823 -0.230 0.000 0.680 111 V HN 0.416 nan 8.190 nan 0.000 0.469 112 K N 0.665 121.090 120.400 0.041 0.000 2.097 112 K HA -0.135 4.184 4.320 -0.000 0.000 0.206 112 K C 2.276 178.913 176.600 0.062 0.000 1.049 112 K CA 1.969 58.290 56.287 0.056 0.000 0.933 112 K CB -0.230 32.284 32.500 0.023 0.000 0.717 112 K HN 0.540 nan 8.250 nan 0.000 0.442 113 K N 0.697 121.128 120.400 0.051 0.000 2.217 113 K HA -0.031 4.288 4.320 -0.000 0.000 0.202 113 K C 1.973 178.617 176.600 0.074 0.000 1.051 113 K CA 0.533 56.851 56.287 0.052 0.000 0.952 113 K CB 0.033 32.560 32.500 0.046 0.000 0.736 113 K HN 0.107 nan 8.250 nan 0.000 0.453 114 L N 1.271 122.555 121.223 0.102 0.000 2.156 114 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 114 L C 1.969 178.955 176.870 0.193 0.000 1.095 114 L CA 1.065 55.993 54.840 0.146 0.000 0.770 114 L CB -0.266 41.875 42.059 0.137 0.000 0.914 114 L HN -0.012 nan 8.230 nan 0.000 0.439 115 V N 1.563 121.590 119.914 0.188 0.000 2.231 115 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 115 V C -0.055 176.052 176.094 0.022 0.000 1.058 115 V CA 2.441 64.783 62.300 0.070 0.000 1.022 115 V CB -2.115 29.708 31.823 -0.000 0.000 0.640 115 V HN 0.360 nan 8.190 nan 0.000 0.445 116 P HA -0.143 nan 4.420 nan 0.000 0.216 116 P C 1.765 179.068 177.300 0.005 0.000 1.150 116 P CA 1.686 64.788 63.100 0.004 0.000 0.843 116 P CB -0.092 31.612 31.700 0.008 0.000 0.787 117 I N -1.480 119.108 120.570 0.030 0.000 2.286 117 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 117 I C 2.160 178.288 176.117 0.018 0.000 1.104 117 I CA 1.400 62.715 61.300 0.025 0.000 1.397 117 I CB -1.173 36.860 38.000 0.056 0.000 1.072 117 I HN -0.036 nan 8.210 nan 0.000 0.417 118 T N 0.913 115.504 114.554 0.063 0.000 2.708 118 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 118 T C 1.936 176.636 174.700 0.000 0.000 1.037 118 T CA 1.364 63.504 62.100 0.067 0.000 1.146 118 T CB -0.165 68.790 68.868 0.144 0.000 0.865 118 T HN 0.261 nan 8.240 nan 0.000 0.435 119 K N 0.439 120.825 120.400 -0.023 0.000 2.074 119 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 119 K C 2.449 179.015 176.600 -0.058 0.000 1.048 119 K CA 1.661 57.921 56.287 -0.045 0.000 0.926 119 K CB -0.114 32.357 32.500 -0.048 0.000 0.713 119 K HN 0.274 nan 8.250 nan 0.000 0.444 120 E N 0.618 120.781 120.200 -0.061 0.000 2.076 120 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 120 E C 1.346 177.860 176.600 -0.144 0.000 0.979 120 E CA 1.338 57.688 56.400 -0.084 0.000 0.807 120 E CB 0.357 30.018 29.700 -0.066 0.000 0.761 120 E HN -0.036 nan 8.360 nan 0.000 0.454 121 K N -1.531 118.753 120.400 -0.193 0.000 2.380 121 K HA 0.288 4.607 4.320 -0.000 0.000 0.198 121 K C 0.805 177.154 176.600 -0.418 0.000 1.070 121 K CA 0.656 56.687 56.287 -0.427 0.000 1.040 121 K CB 1.266 33.428 32.500 -0.563 0.000 0.903 121 K HN 0.244 nan 8.250 nan 0.000 0.549 122 G N 2.272 110.988 108.800 -0.140 0.000 2.136 122 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 122 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 122 G C 0.075 175.040 174.900 0.108 0.000 0.989 122 G CA 0.480 45.613 45.100 0.056 0.000 0.682 122 G HN 0.188 nan 8.290 nan 0.000 0.522 123 T N 0.997 115.591 114.554 0.067 0.000 2.908 123 T HA 0.396 4.746 4.350 -0.000 0.000 0.301 123 T C 0.960 175.706 174.700 0.076 0.000 1.019 123 T CA 0.511 62.681 62.100 0.118 0.000 1.152 123 T CB 1.048 70.015 68.868 0.165 0.000 0.966 123 T HN 0.377 nan 8.240 nan 0.000 0.540 124 I N 3.199 123.728 120.570 -0.069 0.000 2.392 124 I HA 0.364 4.534 4.170 -0.000 0.000 0.295 124 I C 0.146 176.374 176.117 0.185 0.000 0.985 124 I CA -0.773 60.502 61.300 -0.043 0.000 1.221 124 I CB 1.267 38.910 38.000 -0.596 0.000 1.366 124 I HN 0.339 nan 8.210 nan 0.000 0.467 125 L N 6.143 127.536 121.223 0.284 0.000 2.275 125 L HA 0.422 4.762 4.340 -0.000 0.000 0.288 125 L C -0.319 176.763 176.870 0.354 0.000 1.046 125 L CA -0.201 54.746 54.840 0.178 0.000 0.805 125 L CB 1.271 43.206 42.059 -0.208 0.000 1.193 125 L HN 0.728 nan 8.230 nan 0.000 0.426 126 E N 5.036 125.420 120.200 0.307 0.000 2.114 126 E HA 0.221 4.571 4.350 -0.000 0.000 0.266 126 E C -1.341 175.287 176.600 0.047 0.000 0.896 126 E CA -0.889 55.638 56.400 0.211 0.000 0.750 126 E CB 1.680 31.568 29.700 0.313 0.000 1.121 126 E HN 0.491 nan 8.360 nan 0.000 0.413 127 L N 5.280 126.506 121.223 0.005 0.000 2.313 127 L HA 0.278 4.618 4.340 -0.000 0.000 0.282 127 L C -0.490 176.345 176.870 -0.058 0.000 1.092 127 L CA -0.147 54.674 54.840 -0.033 0.000 0.831 127 L CB 0.760 42.823 42.059 0.007 0.000 1.159 127 L HN 0.445 nan 8.230 nan 0.000 0.442 128 N N 5.434 124.092 118.700 -0.070 0.000 2.415 128 N HA 0.179 4.919 4.740 -0.000 0.000 0.246 128 N C -0.356 175.063 175.510 -0.152 0.000 1.078 128 N CA 0.008 53.000 53.050 -0.096 0.000 0.942 128 N CB 0.379 38.818 38.487 -0.081 0.000 1.140 128 N HN 0.737 nan 8.380 nan 0.000 0.501 129 L N 2.168 123.278 121.223 -0.188 0.000 3.017 129 L HA 0.218 4.558 4.340 -0.000 0.000 0.255 129 L C 0.362 177.061 176.870 -0.284 0.000 1.247 129 L CA -0.090 54.584 54.840 -0.277 0.000 1.038 129 L CB -0.033 41.866 42.059 -0.266 0.000 1.380 129 L HN 0.521 nan 8.230 nan 0.000 0.548 130 S N -2.800 112.755 115.700 -0.241 0.000 3.088 130 S HA 0.031 4.501 4.470 -0.000 0.000 0.249 130 S C 0.021 174.503 174.600 -0.196 0.000 0.877 130 S CA -0.554 57.482 58.200 -0.273 0.000 1.184 130 S CB -0.466 62.572 63.200 -0.271 0.000 1.170 130 S HN 0.272 nan 8.310 nan 0.000 0.603 131 C N 5.557 124.767 119.300 -0.152 0.000 2.663 131 C HA 0.410 4.869 4.460 -0.000 0.000 0.398 131 C C -1.232 173.706 174.990 -0.086 0.000 1.356 131 C CA -1.008 57.952 59.018 -0.097 0.000 1.629 131 C CB 0.132 27.828 27.740 -0.074 0.000 2.402 131 C HN 0.495 nan 8.230 nan 0.000 0.598 132 P HA 0.155 nan 4.420 nan 0.000 0.261 132 P C 0.098 177.397 177.300 -0.003 0.000 1.352 132 P CA 0.632 63.716 63.100 -0.027 0.000 0.891 132 P CB 0.051 31.750 31.700 -0.002 0.000 1.383 133 N N -0.607 118.089 118.700 -0.007 0.000 2.170 133 N HA 0.109 4.848 4.740 -0.000 0.000 0.222 133 N C -0.424 175.088 175.510 0.003 0.000 1.218 133 N CA 0.055 53.110 53.050 0.008 0.000 0.889 133 N CB 1.374 39.872 38.487 0.017 0.000 1.083 133 N HN -0.040 nan 8.380 nan 0.000 0.520 134 V N 3.261 123.170 119.914 -0.008 0.000 2.311 134 V HA 0.329 4.449 4.120 -0.000 0.000 0.275 134 V C -2.197 173.890 176.094 -0.012 0.000 1.022 134 V CA -1.752 60.544 62.300 -0.007 0.000 0.830 134 V CB 1.402 33.219 31.823 -0.010 0.000 1.012 134 V HN -0.092 nan 8.190 nan 0.000 0.452 135 P HA 0.213 nan 4.420 nan 0.000 0.263 135 P C 1.029 178.316 177.300 -0.020 0.000 1.195 135 P CA 1.202 64.289 63.100 -0.022 0.000 0.762 135 P CB 0.551 32.239 31.700 -0.020 0.000 0.799 136 G N 2.294 111.078 108.800 -0.026 0.000 2.175 136 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 136 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 136 G C 0.056 174.947 174.900 -0.015 0.000 0.982 136 G CA -0.280 44.807 45.100 -0.020 0.000 0.641 136 G HN 0.537 nan 8.290 nan 0.000 0.527 137 K N 1.497 121.886 120.400 -0.017 0.000 2.592 137 K HA 0.348 4.668 4.320 -0.000 0.000 0.212 137 K C -2.474 174.107 176.600 -0.032 0.000 1.013 137 K CA -1.310 54.967 56.287 -0.017 0.000 1.034 137 K CB 2.701 35.194 32.500 -0.011 0.000 1.292 137 K HN 0.276 nan 8.250 nan 0.000 0.521 138 P HA 0.116 nan 4.420 nan 0.000 0.275 138 P C -0.594 176.657 177.300 -0.082 0.000 1.266 138 P CA -0.527 62.552 63.100 -0.036 0.000 0.793 138 P CB 0.655 32.347 31.700 -0.013 0.000 1.074 139 Q N -0.121 119.617 119.800 -0.103 0.000 2.244 139 Q HA 0.044 4.384 4.340 -0.000 0.000 0.276 139 Q C 1.268 177.110 176.000 -0.262 0.000 1.122 139 Q CA 0.102 55.753 55.803 -0.253 0.000 0.920 139 Q CB -0.112 28.328 28.738 -0.497 0.000 1.186 139 Q HN 0.113 nan 8.270 nan 0.000 0.393 140 V N 2.821 122.561 119.914 -0.291 0.000 2.324 140 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 140 V C 1.919 177.852 176.094 -0.268 0.000 1.060 140 V CA 2.374 64.487 62.300 -0.312 0.000 1.042 140 V CB -0.844 30.638 31.823 -0.568 0.000 0.650 140 V HN 1.084 nan 8.190 nan 0.000 0.450 141 G N -2.037 106.578 108.800 -0.309 0.000 2.535 141 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.218 141 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.218 141 G C 1.142 175.918 174.900 -0.206 0.000 1.122 141 G CA 0.449 45.421 45.100 -0.213 0.000 0.769 141 G HN 0.568 nan 8.290 nan 0.000 0.549 142 Y N -0.115 120.009 120.300 -0.293 0.000 2.457 142 Y HA 0.261 4.811 4.550 -0.000 0.000 0.263 142 Y C 0.323 175.915 175.900 -0.514 0.000 1.164 142 Y CA -1.222 56.641 58.100 -0.396 0.000 1.274 142 Y CB 0.489 38.795 38.460 -0.256 0.000 1.097 142 Y HN 0.088 nan 8.280 nan 0.000 0.523 143 D N -0.658 119.563 120.400 -0.297 0.000 2.462 143 D HA 0.127 4.767 4.640 -0.000 0.000 0.245 143 D C 0.132 176.312 176.300 -0.200 0.000 1.122 143 D CA -0.389 53.464 54.000 -0.244 0.000 0.864 143 D CB 0.449 41.199 40.800 -0.083 0.000 1.098 143 D HN -0.062 nan 8.370 nan 0.000 0.541 144 F N 1.424 121.424 119.950 0.084 0.000 2.407 144 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 144 F C 1.935 177.791 175.800 0.095 0.000 1.097 144 F CA 0.299 58.353 58.000 0.091 0.000 1.422 144 F CB -0.032 39.021 39.000 0.089 0.000 1.067 144 F HN 0.309 nan 8.300 nan 0.000 0.539 145 D N -0.372 120.156 120.400 0.212 0.000 2.123 145 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 145 D C 2.291 178.681 176.300 0.149 0.000 0.976 145 D CA 1.721 55.820 54.000 0.164 0.000 0.831 145 D CB -0.660 40.212 40.800 0.121 0.000 0.974 145 D HN 0.146 nan 8.370 nan 0.000 0.469 146 T N -0.044 114.581 114.554 0.118 0.000 2.821 146 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 146 T C 1.994 176.809 174.700 0.192 0.000 1.046 146 T CA 1.503 63.693 62.100 0.150 0.000 1.139 146 T CB -0.498 68.424 68.868 0.088 0.000 0.871 146 T HN 0.118 nan 8.240 nan 0.000 0.454 147 T N 1.612 116.231 114.554 0.108 0.000 2.708 147 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 147 T C 2.055 176.828 174.700 0.122 0.000 1.037 147 T CA 1.286 63.437 62.100 0.085 0.000 1.146 147 T CB -0.189 68.758 68.868 0.132 0.000 0.865 147 T HN 0.357 nan 8.240 nan 0.000 0.435 148 R N 0.852 121.464 120.500 0.187 0.000 2.081 148 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 148 R C 2.626 179.019 176.300 0.154 0.000 1.131 148 R CA 2.035 58.269 56.100 0.224 0.000 0.960 148 R CB -0.590 29.899 30.300 0.315 0.000 0.856 148 R HN 0.563 nan 8.270 nan 0.000 0.436 149 T N -1.869 112.779 114.554 0.157 0.000 2.746 149 T HA -0.171 4.178 4.350 -0.000 0.000 0.267 149 T C 1.794 176.514 174.700 0.034 0.000 1.039 149 T CA 1.218 63.378 62.100 0.100 0.000 1.142 149 T CB -0.649 68.266 68.868 0.079 0.000 0.866 149 T HN 0.280 nan 8.240 nan 0.000 0.444 150 Y N 1.839 122.102 120.300 -0.063 0.000 2.128 150 Y HA 0.035 4.585 4.550 -0.000 0.000 0.284 150 Y C 2.496 178.298 175.900 -0.163 0.000 1.154 150 Y CA 1.212 59.253 58.100 -0.098 0.000 1.149 150 Y CB -0.552 37.854 38.460 -0.090 0.000 0.976 150 Y HN 0.163 nan 8.280 nan 0.000 0.505 151 L N -0.830 120.311 121.223 -0.136 0.000 2.093 151 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 151 L C 2.470 179.075 176.870 -0.442 0.000 1.085 151 L CA 1.307 55.871 54.840 -0.461 0.000 0.755 151 L CB -0.536 40.807 42.059 -1.193 0.000 0.904 151 L HN 0.183 nan 8.230 nan 0.000 0.435 152 Q N 0.547 120.196 119.800 -0.251 0.000 2.020 152 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 152 Q C 2.186 178.231 176.000 0.075 0.000 0.982 152 Q CA 1.688 57.591 55.803 0.167 0.000 0.838 152 Q CB 0.028 28.929 28.738 0.272 0.000 0.899 152 Q HN 0.145 nan 8.270 nan 0.000 0.423 153 K N -0.517 119.876 120.400 -0.011 0.000 2.057 153 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 153 K C 2.161 178.722 176.600 -0.064 0.000 1.050 153 K CA 1.224 57.482 56.287 -0.048 0.000 0.935 153 K CB -0.785 31.642 32.500 -0.122 0.000 0.715 153 K HN 0.158 nan 8.250 nan 0.000 0.439 154 V N 1.531 121.379 119.914 -0.109 0.000 2.427 154 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 154 V C 2.285 178.308 176.094 -0.117 0.000 1.051 154 V CA 1.570 63.758 62.300 -0.187 0.000 1.048 154 V CB -0.440 31.170 31.823 -0.355 0.000 0.666 154 V HN 0.236 nan 8.190 nan 0.000 0.456 155 S N -0.109 115.612 115.700 0.036 0.000 2.359 155 S HA -0.299 4.171 4.470 -0.000 0.000 0.223 155 S C 2.044 176.731 174.600 0.146 0.000 1.039 155 S CA 2.082 60.417 58.200 0.225 0.000 1.042 155 S CB -0.329 63.076 63.200 0.342 0.000 0.915 155 S HN 0.676 nan 8.310 nan 0.000 0.439 156 E N 1.614 121.873 120.200 0.098 0.000 2.072 156 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 156 E C 2.014 178.638 176.600 0.040 0.000 0.985 156 E CA 1.365 57.805 56.400 0.066 0.000 0.801 156 E CB -0.583 29.149 29.700 0.053 0.000 0.750 156 E HN 0.386 nan 8.360 nan 0.000 0.452 157 A N -0.712 122.122 122.820 0.023 0.000 1.898 157 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 157 A C 2.265 179.888 177.584 0.066 0.000 1.181 157 A CA 1.586 53.635 52.037 0.020 0.000 0.620 157 A CB -0.841 18.149 19.000 -0.015 0.000 0.819 157 A HN 0.524 nan 8.150 nan 0.000 0.442 158 Y N -0.856 119.385 120.300 -0.098 0.000 2.301 158 Y HA 0.293 4.843 4.550 -0.000 0.000 0.295 158 Y C 1.784 177.674 175.900 -0.016 0.000 1.126 158 Y CA 0.998 59.041 58.100 -0.095 0.000 1.154 158 Y CB 0.102 38.424 38.460 -0.230 0.000 1.075 158 Y HN 0.471 nan 8.280 nan 0.000 0.534 159 G N 1.378 110.184 108.800 0.009 0.000 2.187 159 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.261 159 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.261 159 G C -0.368 174.473 174.900 -0.099 0.000 1.000 159 G CA 0.836 45.922 45.100 -0.023 0.000 0.718 159 G HN 0.355 nan 8.290 nan 0.000 0.519 160 L N -0.826 120.276 121.223 -0.202 0.000 2.327 160 L HA 0.535 4.875 4.340 -0.000 0.000 0.258 160 L C -2.280 174.725 176.870 0.224 0.000 1.024 160 L CA -2.832 51.903 54.840 -0.174 0.000 0.825 160 L CB 2.229 43.938 42.059 -0.584 0.000 1.386 160 L HN -0.239 nan 8.230 nan 0.000 0.417 161 P HA 0.022 nan 4.420 nan 0.000 0.262 161 P C -1.262 176.366 177.300 0.547 0.000 1.182 161 P CA 0.462 63.749 63.100 0.312 0.000 0.761 161 P CB 0.032 31.868 31.700 0.227 0.000 0.795 162 F N 0.942 121.005 119.950 0.190 0.000 2.726 162 F HA 0.890 5.417 4.527 -0.000 0.000 0.324 162 F C -0.157 175.413 175.800 -0.383 0.000 1.140 162 F CA -1.282 56.752 58.000 0.058 0.000 0.964 162 F CB 0.697 39.687 39.000 -0.017 0.000 1.399 162 F HN 0.342 nan 8.300 nan 0.000 0.491 163 G N -0.139 108.174 108.800 -0.812 0.000 2.685 163 G HA2 0.669 4.629 3.960 -0.000 0.000 0.298 163 G HA3 0.669 4.629 3.960 -0.000 0.000 0.298 163 G C -2.178 172.269 174.900 -0.755 0.000 1.277 163 G CA -1.212 42.788 45.100 -1.833 0.000 0.986 163 G HN 0.710 nan 8.290 nan 0.000 0.487 164 V N 0.106 119.625 119.914 -0.658 0.000 2.709 164 V HA 0.494 4.614 4.120 -0.000 0.000 0.308 164 V C -0.561 175.394 176.094 -0.232 0.000 1.062 164 V CA -1.040 61.080 62.300 -0.300 0.000 0.901 164 V CB 1.933 33.607 31.823 -0.248 0.000 1.003 164 V HN 0.695 nan 8.190 nan 0.000 0.425 165 K N 4.984 125.298 120.400 -0.143 0.000 2.264 165 K HA 0.551 4.871 4.320 -0.000 0.000 0.277 165 K C -0.556 175.964 176.600 -0.134 0.000 1.067 165 K CA -0.225 55.999 56.287 -0.106 0.000 0.900 165 K CB 0.495 32.953 32.500 -0.069 0.000 1.124 165 K HN 0.480 nan 8.250 nan 0.000 0.469 166 M N 6.044 125.564 119.600 -0.134 0.000 2.367 166 M HA 0.410 4.890 4.480 -0.000 0.000 0.339 166 M C -2.156 174.045 176.300 -0.165 0.000 1.177 166 M CA -2.922 52.299 55.300 -0.132 0.000 1.068 166 M CB 0.903 33.436 32.600 -0.112 0.000 1.602 166 M HN 0.446 nan 8.290 nan 0.000 0.457 167 P HA 0.292 nan 4.420 nan 0.000 0.274 167 P C -2.740 174.354 177.300 -0.343 0.000 1.246 167 P CA -1.351 61.494 63.100 -0.425 0.000 0.795 167 P CB -0.591 30.535 31.700 -0.957 0.000 1.006 168 P HA 0.154 nan 4.420 nan 0.000 0.276 168 P C -0.978 176.085 177.300 -0.394 0.000 1.235 168 P CA 0.421 63.407 63.100 -0.190 0.000 0.772 168 P CB 0.096 31.703 31.700 -0.154 0.000 0.871 169 Y N 1.443 121.675 120.300 -0.113 0.000 2.453 169 Y HA 0.419 4.969 4.550 -0.000 0.000 0.326 169 Y C 1.005 176.495 175.900 -0.683 0.000 1.186 169 Y CA -0.367 57.642 58.100 -0.152 0.000 1.200 169 Y CB 1.063 39.569 38.460 0.077 0.000 1.247 169 Y HN 0.244 nan 8.280 nan 0.000 0.482 170 F N -0.621 119.356 119.950 0.045 0.000 2.838 170 F HA 0.220 4.747 4.527 -0.000 0.000 0.329 170 F C -0.424 175.269 175.800 -0.179 0.000 1.116 170 F CA -0.419 57.558 58.000 -0.039 0.000 1.155 170 F CB 0.880 39.893 39.000 0.022 0.000 1.106 170 F HN 0.315 nan 8.300 nan 0.000 0.538 171 D N 0.388 120.631 120.400 -0.262 0.000 2.788 171 D HA 0.284 4.924 4.640 -0.000 0.000 0.247 171 D C 1.026 177.020 176.300 -0.511 0.000 1.236 171 D CA -0.321 53.512 54.000 -0.279 0.000 0.898 171 D CB 1.294 41.920 40.800 -0.290 0.000 1.401 171 D HN -0.154 nan 8.370 nan 0.000 0.549 172 I N 2.746 123.140 120.570 -0.294 0.000 2.194 172 I HA -0.231 3.939 4.170 -0.000 0.000 0.246 172 I C 2.270 178.317 176.117 -0.117 0.000 1.093 172 I CA 1.448 62.685 61.300 -0.105 0.000 1.355 172 I CB -1.608 36.410 38.000 0.030 0.000 1.046 172 I HN 0.560 nan 8.210 nan 0.000 0.413 173 A N -0.225 122.490 122.820 -0.175 0.000 1.972 173 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 173 A C 2.149 179.683 177.584 -0.084 0.000 1.169 173 A CA 1.465 53.417 52.037 -0.142 0.000 0.635 173 A CB -1.031 17.863 19.000 -0.176 0.000 0.810 173 A HN 0.559 nan 8.150 nan 0.000 0.446 174 H N -2.439 116.566 119.070 -0.108 0.000 2.372 174 H HA -0.013 4.543 4.556 -0.000 0.000 0.301 174 H C 1.783 176.940 175.328 -0.284 0.000 1.065 174 H CA 0.928 56.928 56.048 -0.079 0.000 1.364 174 H CB -0.115 29.730 29.762 0.139 0.000 1.406 174 H HN 0.493 nan 8.280 nan 0.000 0.521 175 F N 1.653 121.513 119.950 -0.150 0.000 2.087 175 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 175 F C 2.090 177.646 175.800 -0.407 0.000 1.100 175 F CA 1.223 58.959 58.000 -0.440 0.000 1.226 175 F CB -0.676 38.081 39.000 -0.405 0.000 0.983 175 F HN 0.176 nan 8.300 nan 0.000 0.479 176 D N -0.500 119.862 120.400 -0.065 0.000 2.097 176 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 176 D C 2.280 178.474 176.300 -0.177 0.000 0.989 176 D CA 1.307 55.242 54.000 -0.108 0.000 0.827 176 D CB -0.539 40.216 40.800 -0.075 0.000 0.966 176 D HN 0.167 nan 8.370 nan 0.000 0.456 177 M N 1.015 120.455 119.600 -0.266 0.000 2.086 177 M HA -0.043 4.437 4.480 -0.000 0.000 0.261 177 M C 1.955 177.881 176.300 -0.623 0.000 1.067 177 M CA 1.472 56.472 55.300 -0.500 0.000 1.116 177 M CB -0.567 31.564 32.600 -0.782 0.000 1.348 177 M HN -0.014 nan 8.290 nan 0.000 0.407 178 A N -0.302 122.154 122.820 -0.608 0.000 1.883 178 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 178 A C 2.366 180.006 177.584 0.094 0.000 1.186 178 A CA 2.297 54.226 52.037 -0.181 0.000 0.624 178 A CB -1.504 17.529 19.000 0.054 0.000 0.822 178 A HN 0.642 nan 8.150 nan 0.000 0.444 179 A N -0.266 122.630 122.820 0.127 0.000 1.902 179 A HA 0.175 4.495 4.320 -0.000 0.000 0.217 179 A C 2.509 180.122 177.584 0.048 0.000 1.181 179 A CA 2.069 54.209 52.037 0.173 0.000 0.623 179 A CB -1.019 18.003 19.000 0.036 0.000 0.818 179 A HN 1.094 nan 8.150 nan 0.000 0.443 180 A N -0.562 122.236 122.820 -0.037 0.000 1.902 180 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 180 A C 2.231 179.809 177.584 -0.009 0.000 1.181 180 A CA 1.816 53.826 52.037 -0.045 0.000 0.623 180 A CB -0.912 18.039 19.000 -0.082 0.000 0.818 180 A HN 0.381 nan 8.150 nan 0.000 0.443 181 V N 0.012 119.931 119.914 0.008 0.000 2.295 181 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 181 V C 2.556 178.798 176.094 0.246 0.000 1.049 181 V CA 1.983 64.362 62.300 0.133 0.000 1.024 181 V CB -0.694 31.229 31.823 0.167 0.000 0.648 181 V HN 0.576 nan 8.190 nan 0.000 0.447 182 L N 0.134 121.464 121.223 0.178 0.000 2.093 182 L HA -0.125 4.214 4.340 -0.000 0.000 0.208 182 L C 2.217 179.170 176.870 0.138 0.000 1.085 182 L CA 1.218 56.160 54.840 0.171 0.000 0.755 182 L CB -0.648 41.455 42.059 0.073 0.000 0.904 182 L HN 0.370 nan 8.230 nan 0.000 0.435 183 N N -0.233 118.506 118.700 0.065 0.000 2.512 183 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 183 N C 0.852 176.329 175.510 -0.056 0.000 1.073 183 N CA 0.817 53.868 53.050 0.003 0.000 0.911 183 N CB -0.183 38.294 38.487 -0.017 0.000 0.964 183 N HN 0.267 nan 8.380 nan 0.000 0.447 184 D N -0.699 119.635 120.400 -0.110 0.000 2.349 184 D HA 0.052 4.692 4.640 -0.000 0.000 0.224 184 D C -0.631 175.252 176.300 -0.694 0.000 1.029 184 D CA 0.300 54.066 54.000 -0.390 0.000 0.879 184 D CB -0.047 40.446 40.800 -0.513 0.000 0.906 184 D HN 0.112 nan 8.370 nan 0.000 0.528 185 F N 0.356 120.297 119.950 -0.016 0.000 2.676 185 F HA 0.268 4.794 4.527 -0.000 0.000 0.371 185 F C -1.584 174.182 175.800 -0.058 0.000 1.141 185 F CA -2.034 55.957 58.000 -0.016 0.000 1.133 185 F CB 2.010 41.006 39.000 -0.006 0.000 1.376 185 F HN -0.216 nan 8.300 nan 0.000 0.491 186 P HA -0.101 nan 4.420 nan 0.000 0.223 186 P C 1.480 178.792 177.300 0.019 0.000 1.151 186 P CA 1.143 64.257 63.100 0.024 0.000 0.787 186 P CB 0.546 32.255 31.700 0.015 0.000 0.788 187 L N -0.726 120.533 121.223 0.060 0.000 2.376 187 L HA -0.011 4.329 4.340 -0.000 0.000 0.219 187 L C 0.825 177.519 176.870 -0.294 0.000 1.133 187 L CA 0.286 55.148 54.840 0.036 0.000 0.816 187 L CB -0.443 41.772 42.059 0.261 0.000 0.933 187 L HN -0.239 nan 8.230 nan 0.000 0.449 188 V N 1.727 121.390 119.914 -0.419 0.000 2.377 188 V HA -0.010 4.110 4.120 -0.000 0.000 0.254 188 V C 1.054 176.949 176.094 -0.332 0.000 1.060 188 V CA 0.210 62.121 62.300 -0.649 0.000 1.068 188 V CB 0.200 31.735 31.823 -0.481 0.000 1.113 188 V HN 0.258 nan 8.190 nan 0.000 0.484 189 K N 4.043 124.275 120.400 -0.280 0.000 2.323 189 K HA 0.218 4.538 4.320 -0.000 0.000 0.197 189 K C 0.171 176.782 176.600 0.018 0.000 1.043 189 K CA 0.609 56.867 56.287 -0.049 0.000 0.997 189 K CB 0.267 32.828 32.500 0.101 0.000 0.807 189 K HN 0.676 nan 8.250 nan 0.000 0.497 190 F N -1.165 118.630 119.950 -0.258 0.000 2.613 190 F HA 0.641 5.167 4.527 -0.000 0.000 0.310 190 F C -0.953 174.604 175.800 -0.404 0.000 1.085 190 F CA -1.550 56.212 58.000 -0.397 0.000 0.945 190 F CB 1.129 39.672 39.000 -0.763 0.000 1.298 190 F HN -0.288 nan 8.300 nan 0.000 0.455 191 I N 2.270 122.704 120.570 -0.227 0.000 2.410 191 I HA 0.330 4.500 4.170 -0.000 0.000 0.286 191 I C -0.785 175.254 176.117 -0.130 0.000 1.009 191 I CA -0.609 60.535 61.300 -0.259 0.000 1.111 191 I CB 2.277 40.121 38.000 -0.260 0.000 1.262 191 I HN 0.682 nan 8.210 nan 0.000 0.443 192 T N 4.979 119.472 114.554 -0.102 0.000 2.733 192 T HA 0.294 4.644 4.350 -0.000 0.000 0.294 192 T C -0.472 174.222 174.700 -0.009 0.000 0.956 192 T CA -0.253 61.867 62.100 0.033 0.000 0.987 192 T CB 0.259 69.189 68.868 0.104 0.000 0.920 192 T HN 0.513 nan 8.240 nan 0.000 0.470 193 C N 4.875 124.206 119.300 0.052 0.000 2.293 193 C HA 0.802 5.261 4.460 -0.000 0.000 0.323 193 C C 0.262 175.327 174.990 0.125 0.000 1.240 193 C CA -0.882 58.183 59.018 0.078 0.000 1.497 193 C CB -0.964 26.861 27.740 0.142 0.000 2.171 193 C HN 0.846 nan 8.230 nan 0.000 0.465 194 V N 1.585 121.559 119.914 0.100 0.000 3.188 194 V HA 0.650 4.770 4.120 -0.000 0.000 0.305 194 V C -0.583 175.530 176.094 0.032 0.000 1.232 194 V CA -0.650 61.683 62.300 0.056 0.000 1.043 194 V CB 1.581 33.448 31.823 0.074 0.000 1.068 194 V HN 0.676 nan 8.190 nan 0.000 0.439 195 N N 1.213 119.906 118.700 -0.011 0.000 2.263 195 N HA 0.232 4.971 4.740 -0.000 0.000 0.239 195 N C 0.502 176.024 175.510 0.021 0.000 1.317 195 N CA 0.627 53.667 53.050 -0.016 0.000 0.909 195 N CB 1.255 39.700 38.487 -0.071 0.000 1.171 195 N HN 1.181 nan 8.380 nan 0.000 0.492 196 S N 0.046 115.762 115.700 0.026 0.000 2.576 196 S HA 0.142 4.612 4.470 -0.000 0.000 0.272 196 S C 0.755 175.404 174.600 0.082 0.000 1.352 196 S CA -0.500 57.734 58.200 0.057 0.000 1.021 196 S CB 0.092 63.319 63.200 0.044 0.000 0.887 196 S HN 0.393 nan 8.310 nan 0.000 0.542 197 I N 2.492 123.133 120.570 0.119 0.000 2.494 197 I HA 0.180 4.350 4.170 -0.000 0.000 0.289 197 I C 1.387 177.567 176.117 0.105 0.000 1.106 197 I CA -0.145 61.260 61.300 0.174 0.000 1.369 197 I CB -0.521 37.597 38.000 0.197 0.000 1.410 197 I HN 0.881 nan 8.210 nan 0.000 0.523 198 G N 5.099 113.979 108.800 0.133 0.000 2.441 198 G HA2 -0.001 3.958 3.960 -0.000 0.000 0.243 198 G HA3 -0.001 3.958 3.960 -0.000 0.000 0.243 198 G C 0.524 175.475 174.900 0.084 0.000 1.281 198 G CA -0.237 44.923 45.100 0.099 0.000 0.854 198 G HN 0.864 nan 8.290 nan 0.000 0.560 199 N N -0.282 118.473 118.700 0.091 0.000 2.738 199 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 199 N C 0.853 176.419 175.510 0.094 0.000 1.047 199 N CA 1.059 54.213 53.050 0.174 0.000 0.707 199 N CB -1.059 37.560 38.487 0.220 0.000 0.937 199 N HN 0.946 nan 8.380 nan 0.000 0.545 200 G N -0.292 108.476 108.800 -0.054 0.000 2.580 200 G HA2 0.588 4.548 3.960 -0.000 0.000 0.278 200 G HA3 0.588 4.548 3.960 -0.000 0.000 0.278 200 G C -0.222 174.461 174.900 -0.362 0.000 1.212 200 G CA -0.400 44.580 45.100 -0.200 0.000 0.939 200 G HN 0.244 nan 8.290 nan 0.000 0.513 201 L N 0.073 121.040 121.223 -0.426 0.000 2.528 201 L HA 0.563 4.903 4.340 -0.000 0.000 0.267 201 L C -0.949 175.723 176.870 -0.330 0.000 0.961 201 L CA -0.500 54.031 54.840 -0.515 0.000 0.866 201 L CB 2.161 43.733 42.059 -0.812 0.000 1.248 201 L HN 0.317 nan 8.230 nan 0.000 0.404 202 V N 6.322 126.073 119.914 -0.271 0.000 2.417 202 V HA 0.571 4.690 4.120 -0.000 0.000 0.291 202 V C -0.033 175.934 176.094 -0.211 0.000 1.024 202 V CA -0.340 61.836 62.300 -0.206 0.000 0.861 202 V CB 1.710 33.434 31.823 -0.165 0.000 0.985 202 V HN 0.613 nan 8.190 nan 0.000 0.436 203 I N 3.419 123.891 120.570 -0.165 0.000 2.509 203 I HA 0.411 4.580 4.170 -0.000 0.000 0.293 203 I C -0.535 175.511 176.117 -0.118 0.000 1.020 203 I CA -0.579 60.633 61.300 -0.147 0.000 1.088 203 I CB 2.072 40.003 38.000 -0.116 0.000 1.267 203 I HN 0.492 nan 8.210 nan 0.000 0.430 204 D N 8.120 128.444 120.400 -0.125 0.000 2.316 204 D HA 0.201 4.841 4.640 -0.000 0.000 0.245 204 D C -1.709 174.560 176.300 -0.052 0.000 1.171 204 D CA -2.074 51.875 54.000 -0.085 0.000 0.856 204 D CB 1.934 42.673 40.800 -0.103 0.000 1.090 204 D HN 0.225 nan 8.370 nan 0.000 0.476 205 P HA -0.042 nan 4.420 nan 0.000 0.225 205 P C 1.004 178.294 177.300 -0.016 0.000 1.156 205 P CA 0.506 63.593 63.100 -0.022 0.000 0.787 205 P CB 0.279 31.971 31.700 -0.013 0.000 0.802 206 A N 1.802 124.615 122.820 -0.011 0.000 1.877 206 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 206 A C 1.833 179.411 177.584 -0.009 0.000 1.186 206 A CA 2.210 54.244 52.037 -0.005 0.000 0.620 206 A CB -1.326 17.676 19.000 0.005 0.000 0.822 206 A HN 0.378 nan 8.150 nan 0.000 0.443 207 N N -1.771 116.918 118.700 -0.017 0.000 2.184 207 N HA 0.121 4.860 4.740 -0.000 0.000 0.206 207 N C -0.110 175.384 175.510 -0.027 0.000 1.151 207 N CA 0.656 53.695 53.050 -0.019 0.000 0.878 207 N CB -0.070 38.406 38.487 -0.019 0.000 1.014 207 N HN 0.544 nan 8.380 nan 0.000 0.512 208 E N -1.202 118.978 120.200 -0.033 0.000 2.791 208 E HA -0.172 4.178 4.350 -0.000 0.000 0.271 208 E C -0.930 175.642 176.600 -0.046 0.000 1.044 208 E CA 1.036 57.413 56.400 -0.037 0.000 0.814 208 E CB -2.057 27.627 29.700 -0.026 0.000 1.400 208 E HN 0.449 nan 8.360 nan 0.000 0.423 209 T N 0.114 114.631 114.554 -0.062 0.000 2.863 209 T HA 0.501 4.851 4.350 -0.000 0.000 0.285 209 T C 0.476 175.108 174.700 -0.114 0.000 1.009 209 T CA -0.408 61.649 62.100 -0.072 0.000 0.989 209 T CB 1.918 70.749 68.868 -0.061 0.000 1.004 209 T HN 0.251 nan 8.240 nan 0.000 0.455 210 V N 1.642 121.487 119.914 -0.115 0.000 3.287 210 V HA 0.235 4.355 4.120 -0.000 0.000 0.306 210 V C 1.468 177.429 176.094 -0.221 0.000 1.103 210 V CA 0.153 62.357 62.300 -0.160 0.000 1.159 210 V CB 0.143 31.892 31.823 -0.122 0.000 1.036 210 V HN 0.826 nan 8.190 nan 0.000 0.487 211 V N 0.889 120.607 119.914 -0.327 0.000 3.565 211 V HA 0.373 4.493 4.120 -0.000 0.000 0.260 211 V C 0.783 176.672 176.094 -0.341 0.000 1.231 211 V CA 0.861 62.832 62.300 -0.549 0.000 1.100 211 V CB -0.932 30.172 31.823 -1.198 0.000 0.807 211 V HN 0.902 nan 8.190 nan 0.000 0.454 212 I N -2.381 118.080 120.570 -0.181 0.000 2.693 212 I HA 0.574 4.744 4.170 -0.000 0.000 0.303 212 I C 1.040 177.139 176.117 -0.029 0.000 1.025 212 I CA -0.904 60.361 61.300 -0.058 0.000 1.086 212 I CB 2.174 40.164 38.000 -0.017 0.000 1.268 212 I HN -0.065 nan 8.210 nan 0.000 0.440 213 K N 2.539 122.942 120.400 0.005 0.000 2.044 213 K HA 0.262 4.582 4.320 -0.000 0.000 0.204 213 K C -1.581 175.034 176.600 0.025 0.000 1.049 213 K CA 0.303 56.598 56.287 0.013 0.000 0.945 213 K CB -0.844 31.668 32.500 0.020 0.000 0.724 213 K HN 0.551 nan 8.250 nan 0.000 0.440 214 P HA 0.031 nan 4.420 nan 0.000 0.269 214 P C -1.199 176.133 177.300 0.053 0.000 1.209 214 P CA 0.405 63.527 63.100 0.036 0.000 0.776 214 P CB 0.620 32.342 31.700 0.036 0.000 0.876 215 K N 1.688 122.112 120.400 0.039 0.000 3.096 215 K HA -0.261 4.059 4.320 -0.000 0.000 0.266 215 K C -0.091 176.579 176.600 0.117 0.000 1.043 215 K CA 0.576 56.885 56.287 0.037 0.000 0.758 215 K CB -1.788 30.734 32.500 0.036 0.000 1.260 215 K HN 0.541 nan 8.250 nan 0.000 0.481 216 Q N -2.692 117.167 119.800 0.100 0.000 2.461 216 Q HA -0.317 4.023 4.340 -0.000 0.000 0.264 216 Q C 0.832 176.970 176.000 0.229 0.000 1.085 216 Q CA 1.091 56.984 55.803 0.150 0.000 1.006 216 Q CB -1.600 27.223 28.738 0.142 0.000 1.437 216 Q HN 0.973 nan 8.270 nan 0.000 0.514 217 G N -1.717 107.176 108.800 0.155 0.000 2.179 217 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.220 217 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.220 217 G C -0.206 174.693 174.900 -0.001 0.000 0.990 217 G CA -0.133 44.984 45.100 0.028 0.000 0.646 217 G HN 0.246 nan 8.290 nan 0.000 0.517 218 F N 1.726 121.644 119.950 -0.054 0.000 2.438 218 F HA 0.610 5.136 4.527 -0.000 0.000 0.356 218 F C 1.054 176.827 175.800 -0.047 0.000 1.099 218 F CA 0.312 58.281 58.000 -0.053 0.000 1.185 218 F CB 1.622 40.596 39.000 -0.044 0.000 1.115 218 F HN 0.341 nan 8.300 nan 0.000 0.526 219 G N 1.082 109.918 108.800 0.059 0.000 2.684 219 G HA2 0.535 4.495 3.960 -0.000 0.000 0.290 219 G HA3 0.535 4.495 3.960 -0.000 0.000 0.290 219 G C -0.829 174.068 174.900 -0.004 0.000 1.425 219 G CA -0.760 44.354 45.100 0.024 0.000 0.822 219 G HN 0.838 nan 8.290 nan 0.000 0.482 220 G N -0.793 108.009 108.800 0.003 0.000 2.432 220 G HA2 0.511 4.471 3.960 -0.000 0.000 0.257 220 G HA3 0.511 4.471 3.960 -0.000 0.000 0.257 220 G C -0.147 174.740 174.900 -0.021 0.000 1.238 220 G CA -0.360 44.742 45.100 0.005 0.000 0.838 220 G HN 0.574 nan 8.290 nan 0.000 0.547 221 L N 1.528 122.740 121.223 -0.017 0.000 2.309 221 L HA 0.731 5.071 4.340 -0.000 0.000 0.282 221 L C 0.840 177.755 176.870 0.076 0.000 1.036 221 L CA -0.571 54.253 54.840 -0.027 0.000 0.806 221 L CB 1.852 43.831 42.059 -0.133 0.000 1.220 221 L HN 0.671 nan 8.230 nan 0.000 0.429 222 G N 0.089 108.968 108.800 0.132 0.000 2.733 222 G HA2 0.705 4.665 3.960 -0.000 0.000 0.288 222 G HA3 0.705 4.665 3.960 -0.000 0.000 0.288 222 G C -0.268 174.791 174.900 0.266 0.000 1.373 222 G CA -0.145 45.057 45.100 0.170 0.000 0.895 222 G HN 0.955 nan 8.290 nan 0.000 0.479 223 G N -0.114 108.831 108.800 0.242 0.000 2.496 223 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.243 223 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.243 223 G C 1.093 176.220 174.900 0.379 0.000 1.176 223 G CA 0.542 45.857 45.100 0.359 0.000 0.940 223 G HN 0.816 nan 8.290 nan 0.000 0.573 224 K N -0.401 120.162 120.400 0.272 0.000 2.147 224 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 224 K C 2.202 178.829 176.600 0.045 0.000 1.049 224 K CA 1.836 58.157 56.287 0.056 0.000 0.936 224 K CB -0.207 32.163 32.500 -0.217 0.000 0.722 224 K HN 0.472 nan 8.250 nan 0.000 0.446 225 Y N 0.648 121.012 120.300 0.107 0.000 2.181 225 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 225 Y C 2.238 178.207 175.900 0.115 0.000 1.179 225 Y CA 1.387 59.542 58.100 0.091 0.000 1.179 225 Y CB -0.476 38.032 38.460 0.079 0.000 0.973 225 Y HN -0.014 nan 8.280 nan 0.000 0.519 226 V N -2.845 117.246 119.914 0.295 0.000 3.528 226 V HA 0.144 4.264 4.120 -0.000 0.000 0.294 226 V C 1.652 177.869 176.094 0.206 0.000 1.404 226 V CA 0.059 62.507 62.300 0.247 0.000 1.065 226 V CB -0.288 31.674 31.823 0.232 0.000 0.904 226 V HN 0.224 nan 8.190 nan 0.000 0.435 227 L N 1.908 123.244 121.223 0.189 0.000 1.989 227 L HA 0.085 4.425 4.340 -0.000 0.000 0.211 227 L C -0.102 176.823 176.870 0.091 0.000 1.071 227 L CA 2.776 57.707 54.840 0.152 0.000 0.749 227 L CB -1.544 40.600 42.059 0.142 0.000 0.890 227 L HN 0.287 nan 8.230 nan 0.000 0.431 228 P HA -0.099 nan 4.420 nan 0.000 0.217 228 P C 1.571 178.933 177.300 0.103 0.000 1.150 228 P CA 1.710 64.860 63.100 0.083 0.000 0.832 228 P CB -0.173 31.587 31.700 0.099 0.000 0.787 229 T N -0.617 114.025 114.554 0.147 0.000 2.777 229 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 229 T C 1.909 176.678 174.700 0.115 0.000 1.040 229 T CA 1.623 63.812 62.100 0.149 0.000 1.141 229 T CB -0.900 68.094 68.868 0.210 0.000 0.868 229 T HN 0.045 nan 8.240 nan 0.000 0.444 230 A N 1.326 124.221 122.820 0.125 0.000 1.877 230 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 230 A C 2.314 179.936 177.584 0.063 0.000 1.186 230 A CA 1.160 53.287 52.037 0.150 0.000 0.620 230 A CB -0.866 18.293 19.000 0.265 0.000 0.822 230 A HN 0.461 nan 8.150 nan 0.000 0.443 231 L N -0.754 120.423 121.223 -0.077 0.000 2.046 231 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 231 L C 3.130 179.964 176.870 -0.059 0.000 1.077 231 L CA 1.098 55.840 54.840 -0.163 0.000 0.747 231 L CB -0.687 41.265 42.059 -0.179 0.000 0.896 231 L HN 0.454 nan 8.230 nan 0.000 0.432 232 A N 0.238 123.056 122.820 -0.004 0.000 1.883 232 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 232 A C 2.117 179.650 177.584 -0.085 0.000 1.186 232 A CA 2.049 54.083 52.037 -0.006 0.000 0.624 232 A CB -0.693 18.374 19.000 0.111 0.000 0.822 232 A HN 0.481 nan 8.150 nan 0.000 0.444 233 N N -0.090 118.646 118.700 0.060 0.000 2.142 233 N HA -0.113 4.626 4.740 -0.000 0.000 0.186 233 N C 1.817 177.442 175.510 0.192 0.000 1.023 233 N CA 1.560 54.706 53.050 0.160 0.000 0.852 233 N CB -0.265 38.436 38.487 0.357 0.000 0.998 233 N HN 0.268 nan 8.380 nan 0.000 0.424 234 V N 2.307 122.312 119.914 0.151 0.000 2.252 234 V HA -0.263 3.856 4.120 -0.000 0.000 0.249 234 V C 2.279 178.445 176.094 0.119 0.000 1.056 234 V CA 1.633 64.029 62.300 0.160 0.000 1.022 234 V CB -0.711 31.188 31.823 0.127 0.000 0.641 234 V HN 0.448 nan 8.190 nan 0.000 0.445 235 N N -0.052 118.649 118.700 0.003 0.000 2.142 235 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 235 N C 1.913 177.385 175.510 -0.062 0.000 1.023 235 N CA 1.463 54.506 53.050 -0.012 0.000 0.852 235 N CB -0.031 38.413 38.487 -0.072 0.000 0.998 235 N HN 0.464 nan 8.380 nan 0.000 0.424 236 A N 0.555 123.183 122.820 -0.319 0.000 1.883 236 A HA -0.137 4.182 4.320 -0.000 0.000 0.217 236 A C 1.857 179.160 177.584 -0.467 0.000 1.186 236 A CA 1.240 52.885 52.037 -0.653 0.000 0.624 236 A CB -0.948 17.040 19.000 -1.687 0.000 0.822 236 A HN 0.352 nan 8.150 nan 0.000 0.444 237 F N -1.843 118.020 119.950 -0.145 0.000 2.293 237 F HA 0.049 4.576 4.527 -0.000 0.000 0.297 237 F C 1.914 177.709 175.800 -0.007 0.000 1.089 237 F CA 0.759 58.729 58.000 -0.050 0.000 1.377 237 F CB -0.590 38.412 39.000 0.003 0.000 1.051 237 F HN 0.350 nan 8.300 nan 0.000 0.511 238 F N 1.342 121.331 119.950 0.066 0.000 2.095 238 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 238 F C 2.441 178.230 175.800 -0.018 0.000 1.104 238 F CA 1.777 59.789 58.000 0.019 0.000 1.232 238 F CB -0.268 38.727 39.000 -0.009 0.000 0.987 238 F HN -0.223 nan 8.300 nan 0.000 0.475 239 R N -0.144 120.317 120.500 -0.065 0.000 2.075 239 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 239 R C 2.278 178.469 176.300 -0.181 0.000 1.126 239 R CA 1.574 57.581 56.100 -0.156 0.000 0.963 239 R CB -0.294 29.970 30.300 -0.060 0.000 0.858 239 R HN 0.296 nan 8.270 nan 0.000 0.435 240 R N -0.713 119.699 120.500 -0.147 0.000 2.200 240 R HA 0.091 4.431 4.340 -0.000 0.000 0.208 240 R C 0.364 176.617 176.300 -0.079 0.000 1.033 240 R CA 0.433 56.461 56.100 -0.120 0.000 1.000 240 R CB 0.438 30.645 30.300 -0.154 0.000 0.906 240 R HN 0.117 nan 8.270 nan 0.000 0.462 241 C N 1.812 121.069 119.300 -0.071 0.000 3.075 241 C HA 0.284 4.743 4.460 -0.000 0.000 0.262 241 C C -1.446 173.466 174.990 -0.129 0.000 1.371 241 C CA -1.365 57.624 59.018 -0.049 0.000 1.594 241 C CB 0.890 28.655 27.740 0.043 0.000 1.849 241 C HN 0.271 nan 8.230 nan 0.000 0.475 242 P HA -0.096 nan 4.420 nan 0.000 0.223 242 P C 0.629 177.851 177.300 -0.129 0.000 1.151 242 P CA 1.443 64.411 63.100 -0.221 0.000 0.787 242 P CB 0.450 32.038 31.700 -0.186 0.000 0.788 243 D N -0.595 119.756 120.400 -0.082 0.000 2.312 243 D HA -0.000 4.639 4.640 -0.000 0.000 0.211 243 D C 0.769 177.054 176.300 -0.025 0.000 0.964 243 D CA 1.004 54.976 54.000 -0.046 0.000 0.877 243 D CB 0.117 40.895 40.800 -0.037 0.000 0.924 243 D HN 0.249 nan 8.370 nan 0.000 0.515 244 K N -0.459 119.925 120.400 -0.027 0.000 2.313 244 K HA 0.556 4.876 4.320 -0.000 0.000 0.235 244 K C -0.553 176.071 176.600 0.040 0.000 1.035 244 K CA -0.869 55.418 56.287 0.001 0.000 0.868 244 K CB 2.023 34.512 32.500 -0.019 0.000 1.232 244 K HN -0.131 nan 8.250 nan 0.000 0.459 245 L N 1.004 122.273 121.223 0.077 0.000 2.344 245 L HA 0.517 4.857 4.340 -0.000 0.000 0.272 245 L C -0.625 176.320 176.870 0.126 0.000 1.035 245 L CA -1.222 53.701 54.840 0.139 0.000 0.807 245 L CB 1.655 43.828 42.059 0.190 0.000 1.237 245 L HN 0.207 nan 8.230 nan 0.000 0.442 246 V N 1.591 121.632 119.914 0.211 0.000 2.495 246 V HA 0.440 4.560 4.120 -0.000 0.000 0.298 246 V C -0.533 175.775 176.094 0.357 0.000 1.031 246 V CA -0.530 61.894 62.300 0.205 0.000 0.871 246 V CB 1.632 33.597 31.823 0.237 0.000 0.988 246 V HN 0.316 nan 8.190 nan 0.000 0.432 247 F N 2.275 122.246 119.950 0.034 0.000 2.421 247 F HA 0.723 5.250 4.527 -0.000 0.000 0.337 247 F C 0.890 176.665 175.800 -0.042 0.000 1.105 247 F CA -1.440 56.519 58.000 -0.067 0.000 1.049 247 F CB 1.679 40.605 39.000 -0.125 0.000 1.139 247 F HN 0.570 nan 8.300 nan 0.000 0.479 248 G N 1.002 109.844 108.800 0.069 0.000 2.348 248 G HA2 0.466 4.426 3.960 -0.000 0.000 0.312 248 G HA3 0.466 4.426 3.960 -0.000 0.000 0.312 248 G C -1.483 173.276 174.900 -0.234 0.000 1.126 248 G CA -0.402 44.699 45.100 0.000 0.000 0.865 248 G HN 0.823 nan 8.290 nan 0.000 0.474 249 C N 1.554 120.791 119.300 -0.105 0.000 2.642 249 C HA 0.916 5.375 4.460 -0.000 0.000 0.344 249 C C 0.029 175.056 174.990 0.062 0.000 1.110 249 C CA 0.609 59.573 59.018 -0.090 0.000 1.298 249 C CB 0.310 28.042 27.740 -0.014 0.000 1.827 249 C HN 1.843 nan 8.230 nan 0.000 0.467 250 G N 3.539 112.382 108.800 0.072 0.000 2.693 250 G HA2 0.496 4.456 3.960 -0.000 0.000 0.290 250 G HA3 0.496 4.456 3.960 -0.000 0.000 0.290 250 G C 0.490 175.562 174.900 0.286 0.000 1.378 250 G CA 0.486 45.702 45.100 0.193 0.000 1.120 250 G HN 2.444 nan 8.290 nan 0.000 0.609 251 G N -0.596 108.331 108.800 0.211 0.000 2.148 251 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.254 251 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.254 251 G C 0.525 175.612 174.900 0.311 0.000 0.981 251 G CA 0.616 45.891 45.100 0.293 0.000 0.670 251 G HN 1.832 nan 8.290 nan 0.000 0.528 252 V N 0.674 120.674 119.914 0.143 0.000 2.405 252 V HA 0.426 4.546 4.120 -0.000 0.000 0.264 252 V C 0.821 176.887 176.094 -0.047 0.000 1.048 252 V CA 0.171 62.553 62.300 0.135 0.000 0.966 252 V CB 0.440 32.326 31.823 0.105 0.000 1.015 252 V HN 0.322 nan 8.190 nan 0.000 0.477 253 Y N 2.371 122.707 120.300 0.060 0.000 2.500 253 Y HA 0.306 4.856 4.550 -0.000 0.000 0.246 253 Y C 1.122 177.017 175.900 -0.008 0.000 1.146 253 Y CA 0.112 58.216 58.100 0.007 0.000 1.230 253 Y CB 0.938 39.401 38.460 0.005 0.000 1.214 253 Y HN 0.727 nan 8.280 nan 0.000 0.526 254 S N -2.274 113.525 115.700 0.165 0.000 2.567 254 S HA 0.468 4.938 4.470 -0.000 0.000 0.270 254 S C 0.882 175.581 174.600 0.165 0.000 1.152 254 S CA -0.355 57.915 58.200 0.117 0.000 0.835 254 S CB 0.931 64.201 63.200 0.117 0.000 1.115 254 S HN 0.152 nan 8.310 nan 0.000 0.459 255 G N 0.667 109.555 108.800 0.146 0.000 2.450 255 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 255 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 255 G C 1.011 176.067 174.900 0.261 0.000 1.130 255 G CA 1.108 46.359 45.100 0.252 0.000 0.760 255 G HN 0.908 nan 8.290 nan 0.000 0.557 256 E N 0.516 120.821 120.200 0.175 0.000 2.058 256 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 256 E C 2.275 179.036 176.600 0.269 0.000 0.997 256 E CA 1.406 57.910 56.400 0.174 0.000 0.801 256 E CB -0.121 29.635 29.700 0.094 0.000 0.746 256 E HN 0.574 nan 8.360 nan 0.000 0.450 257 E N 0.010 120.360 120.200 0.250 0.000 2.150 257 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 257 E C 1.903 178.714 176.600 0.352 0.000 0.985 257 E CA 0.916 57.481 56.400 0.275 0.000 0.814 257 E CB -0.087 29.777 29.700 0.273 0.000 0.752 257 E HN 0.359 nan 8.360 nan 0.000 0.466 258 A N 0.606 123.644 122.820 0.363 0.000 1.933 258 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 258 A C 1.959 179.727 177.584 0.307 0.000 1.175 258 A CA 0.984 53.219 52.037 0.330 0.000 0.628 258 A CB -0.679 18.571 19.000 0.416 0.000 0.814 258 A HN 0.372 nan 8.150 nan 0.000 0.444 259 F N 0.702 120.775 119.950 0.206 0.000 2.171 259 F HA -0.128 4.399 4.527 -0.000 0.000 0.300 259 F C 1.846 177.766 175.800 0.200 0.000 1.090 259 F CA 1.615 59.746 58.000 0.219 0.000 1.293 259 F CB -0.177 38.892 39.000 0.114 0.000 1.013 259 F HN 0.145 nan 8.300 nan 0.000 0.486 260 L N -0.826 120.500 121.223 0.171 0.000 2.056 260 L HA -0.230 4.110 4.340 -0.000 0.000 0.207 260 L C 2.638 179.460 176.870 -0.081 0.000 1.078 260 L CA 1.187 56.028 54.840 0.002 0.000 0.749 260 L CB -1.184 40.906 42.059 0.051 0.000 0.901 260 L HN 0.205 nan 8.230 nan 0.000 0.433 261 H N 0.172 119.234 119.070 -0.013 0.000 2.352 261 H HA -0.146 4.409 4.556 -0.000 0.000 0.299 261 H C 2.422 177.664 175.328 -0.144 0.000 1.097 261 H CA 1.919 57.935 56.048 -0.053 0.000 1.311 261 H CB 0.052 29.800 29.762 -0.025 0.000 1.377 261 H HN 0.341 nan 8.280 nan 0.000 0.504 262 I N 0.109 120.650 120.570 -0.048 0.000 2.252 262 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 262 I C 2.539 178.448 176.117 -0.347 0.000 1.102 262 I CA 0.480 61.641 61.300 -0.232 0.000 1.385 262 I CB -0.124 37.720 38.000 -0.260 0.000 1.064 262 I HN 0.091 nan 8.210 nan 0.000 0.414 263 L N 1.161 122.213 121.223 -0.286 0.000 2.083 263 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 263 L C 2.535 179.225 176.870 -0.299 0.000 1.083 263 L CA 2.025 56.694 54.840 -0.284 0.000 0.752 263 L CB -0.726 41.114 42.059 -0.365 0.000 0.899 263 L HN 0.198 nan 8.230 nan 0.000 0.433 264 A N -1.598 121.066 122.820 -0.260 0.000 2.015 264 A HA 0.221 4.541 4.320 -0.000 0.000 0.219 264 A C 1.886 179.234 177.584 -0.394 0.000 1.163 264 A CA 1.459 53.348 52.037 -0.247 0.000 0.646 264 A CB -0.592 18.305 19.000 -0.172 0.000 0.806 264 A HN 0.689 nan 8.150 nan 0.000 0.448 265 G N -3.286 105.213 108.800 -0.503 0.000 2.902 265 G HA2 0.321 4.281 3.960 -0.000 0.000 0.215 265 G HA3 0.321 4.281 3.960 -0.000 0.000 0.215 265 G C 0.289 175.037 174.900 -0.253 0.000 0.976 265 G CA 0.058 44.728 45.100 -0.717 0.000 0.794 265 G HN 1.249 nan 8.290 nan 0.000 0.557 266 A N 0.831 123.558 122.820 -0.154 0.000 2.440 266 A HA 0.744 5.064 4.320 -0.000 0.000 0.251 266 A C 1.345 178.845 177.584 -0.140 0.000 1.089 266 A CA 1.157 53.159 52.037 -0.058 0.000 0.779 266 A CB 0.708 19.690 19.000 -0.030 0.000 1.022 266 A HN 0.615 nan 8.150 nan 0.000 0.492 267 S N 1.625 117.283 115.700 -0.070 0.000 2.355 267 S HA 0.138 4.608 4.470 -0.000 0.000 0.216 267 S C 0.816 175.166 174.600 -0.416 0.000 1.037 267 S CA 0.540 58.640 58.200 -0.167 0.000 0.955 267 S CB -0.163 63.043 63.200 0.011 0.000 0.877 267 S HN 0.729 nan 8.310 nan 0.000 0.488 268 M N 1.760 120.932 119.600 -0.712 0.000 2.478 268 M HA 0.501 4.981 4.480 -0.000 0.000 0.327 268 M C -0.910 175.003 176.300 -0.645 0.000 1.187 268 M CA -0.544 54.179 55.300 -0.961 0.000 1.022 268 M CB 1.314 32.845 32.600 -1.783 0.000 1.629 268 M HN -0.087 nan 8.290 nan 0.000 0.461 269 V N 2.554 122.131 119.914 -0.561 0.000 2.407 269 V HA 0.358 4.478 4.120 -0.000 0.000 0.291 269 V C -0.358 175.597 176.094 -0.231 0.000 1.018 269 V CA -0.824 61.238 62.300 -0.397 0.000 0.842 269 V CB 1.699 33.278 31.823 -0.406 0.000 0.996 269 V HN 0.773 nan 8.190 nan 0.000 0.426 270 Q N 3.134 122.817 119.800 -0.196 0.000 2.230 270 Q HA 0.734 5.074 4.340 -0.000 0.000 0.253 270 Q C -1.150 174.845 176.000 -0.009 0.000 0.919 270 Q CA -0.760 54.996 55.803 -0.077 0.000 0.908 270 Q CB 2.813 31.494 28.738 -0.095 0.000 1.245 270 Q HN 0.552 nan 8.270 nan 0.000 0.437 271 V N 1.517 121.480 119.914 0.081 0.000 2.407 271 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 271 V C 0.348 176.444 176.094 0.004 0.000 1.018 271 V CA -0.302 62.011 62.300 0.022 0.000 0.842 271 V CB 1.168 32.992 31.823 0.001 0.000 0.996 271 V HN 1.048 nan 8.190 nan 0.000 0.426 272 G N 2.470 111.246 108.800 -0.040 0.000 2.534 272 G HA2 0.052 4.012 3.960 -0.000 0.000 0.224 272 G HA3 0.052 4.012 3.960 -0.000 0.000 0.224 272 G C 1.249 176.144 174.900 -0.009 0.000 1.822 272 G CA 1.034 46.134 45.100 0.001 0.000 0.805 272 G HN 0.516 nan 8.290 nan 0.000 0.649 273 T N 2.197 116.740 114.554 -0.018 0.000 2.653 273 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 273 T C 2.675 177.335 174.700 -0.068 0.000 1.035 273 T CA 2.152 64.266 62.100 0.024 0.000 1.154 273 T CB -0.497 68.402 68.868 0.052 0.000 0.862 273 T HN 0.400 nan 8.240 nan 0.000 0.441 274 A N 0.986 123.585 122.820 -0.369 0.000 1.933 274 A HA 0.009 4.328 4.320 -0.000 0.000 0.218 274 A C 2.251 179.715 177.584 -0.201 0.000 1.175 274 A CA 1.344 53.131 52.037 -0.416 0.000 0.628 274 A CB -0.750 17.809 19.000 -0.735 0.000 0.814 274 A HN 0.428 nan 8.150 nan 0.000 0.444 275 L N -0.917 120.181 121.223 -0.209 0.000 2.083 275 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 275 L C 2.347 179.167 176.870 -0.083 0.000 1.083 275 L CA 2.524 57.253 54.840 -0.186 0.000 0.752 275 L CB -0.754 41.210 42.059 -0.159 0.000 0.899 275 L HN 0.604 nan 8.230 nan 0.000 0.433 276 H N -0.519 118.488 119.070 -0.106 0.000 2.353 276 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 276 H C 1.569 176.845 175.328 -0.087 0.000 1.090 276 H CA 1.921 57.900 56.048 -0.115 0.000 1.327 276 H CB 0.168 29.852 29.762 -0.129 0.000 1.383 276 H HN 0.420 nan 8.280 nan 0.000 0.508 277 D N 0.087 120.556 120.400 0.115 0.000 2.117 277 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 277 D C 2.059 178.355 176.300 -0.007 0.000 0.982 277 D CA 1.150 55.203 54.000 0.087 0.000 0.828 277 D CB -0.034 40.840 40.800 0.123 0.000 0.967 277 D HN 0.556 nan 8.370 nan 0.000 0.464 278 E N -0.635 119.534 120.200 -0.052 0.000 2.372 278 E HA 0.275 4.625 4.350 -0.000 0.000 0.201 278 E C 0.572 177.112 176.600 -0.100 0.000 0.938 278 E CA 0.499 56.854 56.400 -0.074 0.000 0.944 278 E CB 0.799 30.444 29.700 -0.092 0.000 0.937 278 E HN 0.186 nan 8.360 nan 0.000 0.495 279 G N 1.187 109.912 108.800 -0.125 0.000 2.756 279 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.678 279 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.678 279 G C -2.079 172.754 174.900 -0.112 0.000 1.349 279 G CA -0.271 44.764 45.100 -0.108 0.000 0.847 279 G HN 0.041 nan 8.290 nan 0.000 0.548 280 P HA -0.038 nan 4.420 nan 0.000 0.225 280 P C 1.955 179.287 177.300 0.053 0.000 1.148 280 P CA 1.173 64.319 63.100 0.076 0.000 0.779 280 P CB 0.167 31.955 31.700 0.148 0.000 0.780 281 I N -0.207 120.353 120.570 -0.018 0.000 2.423 281 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 281 I C 2.232 178.294 176.117 -0.092 0.000 1.151 281 I CA 0.783 62.068 61.300 -0.026 0.000 1.421 281 I CB -0.301 37.680 38.000 -0.032 0.000 1.079 281 I HN -0.183 nan 8.210 nan 0.000 0.431 282 I N 0.167 120.608 120.570 -0.214 0.000 2.300 282 I HA -0.378 3.792 4.170 -0.000 0.000 0.252 282 I C 1.830 177.710 176.117 -0.395 0.000 1.119 282 I CA 1.688 62.781 61.300 -0.345 0.000 1.384 282 I CB -0.165 37.538 38.000 -0.495 0.000 1.062 282 I HN 0.140 nan 8.210 nan 0.000 0.426 283 F N 0.895 120.752 119.950 -0.154 0.000 2.293 283 F HA -0.107 4.420 4.527 -0.000 0.000 0.300 283 F C 2.493 178.185 175.800 -0.181 0.000 1.086 283 F CA 1.046 58.918 58.000 -0.213 0.000 1.375 283 F CB -1.043 37.888 39.000 -0.116 0.000 1.045 283 F HN 0.106 nan 8.300 nan 0.000 0.516 284 A N 0.135 122.977 122.820 0.037 0.000 1.898 284 A HA -0.188 4.131 4.320 -0.000 0.000 0.216 284 A C 2.342 179.909 177.584 -0.028 0.000 1.181 284 A CA 1.621 53.668 52.037 0.017 0.000 0.620 284 A CB -0.737 18.274 19.000 0.018 0.000 0.819 284 A HN 0.318 nan 8.150 nan 0.000 0.442 285 R N -0.292 120.165 120.500 -0.071 0.000 2.081 285 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 285 R C 1.950 178.182 176.300 -0.112 0.000 1.131 285 R CA 1.578 57.630 56.100 -0.081 0.000 0.960 285 R CB -0.429 29.813 30.300 -0.097 0.000 0.856 285 R HN 0.503 nan 8.270 nan 0.000 0.436 286 L N 0.854 121.929 121.223 -0.246 0.000 2.046 286 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 286 L C 2.116 178.862 176.870 -0.208 0.000 1.077 286 L CA 1.174 55.758 54.840 -0.426 0.000 0.747 286 L CB -0.607 40.791 42.059 -1.101 0.000 0.896 286 L HN 0.296 nan 8.230 nan 0.000 0.432 287 N N 0.480 119.122 118.700 -0.097 0.000 2.043 287 N HA -0.185 4.554 4.740 -0.000 0.000 0.193 287 N C 1.744 177.329 175.510 0.126 0.000 1.037 287 N CA 1.345 54.486 53.050 0.151 0.000 0.851 287 N CB -0.232 38.337 38.487 0.136 0.000 1.027 287 N HN 0.337 nan 8.380 nan 0.000 0.422 288 K N 1.067 121.502 120.400 0.059 0.000 2.044 288 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 288 K C 1.963 178.596 176.600 0.055 0.000 1.049 288 K CA 1.325 57.641 56.287 0.049 0.000 0.927 288 K CB -0.154 32.358 32.500 0.020 0.000 0.713 288 K HN 0.365 nan 8.250 nan 0.000 0.443 289 E N 0.646 120.876 120.200 0.049 0.000 2.072 289 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 289 E C 1.994 178.653 176.600 0.098 0.000 0.985 289 E CA 0.675 57.108 56.400 0.054 0.000 0.801 289 E CB -0.043 29.682 29.700 0.042 0.000 0.750 289 E HN 0.082 nan 8.360 nan 0.000 0.452 290 L N 1.389 122.726 121.223 0.190 0.000 2.056 290 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 290 L C 2.116 179.093 176.870 0.178 0.000 1.078 290 L CA 1.753 56.743 54.840 0.251 0.000 0.749 290 L CB -0.325 41.979 42.059 0.409 0.000 0.901 290 L HN 0.071 nan 8.230 nan 0.000 0.433 291 Q N -0.675 119.219 119.800 0.157 0.000 2.096 291 Q HA -0.299 4.040 4.340 -0.000 0.000 0.204 291 Q C 2.165 178.200 176.000 0.059 0.000 0.982 291 Q CA 2.118 57.989 55.803 0.114 0.000 0.850 291 Q CB -0.143 28.655 28.738 0.100 0.000 0.901 291 Q HN 0.662 nan 8.270 nan 0.000 0.422 292 E N 0.694 120.913 120.200 0.033 0.000 2.051 292 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 292 E C 1.938 178.502 176.600 -0.059 0.000 0.991 292 E CA 1.509 57.904 56.400 -0.009 0.000 0.799 292 E CB -0.158 29.535 29.700 -0.011 0.000 0.748 292 E HN 0.556 nan 8.360 nan 0.000 0.449 293 I N -2.101 118.410 120.570 -0.098 0.000 2.617 293 I HA -0.101 4.068 4.170 -0.000 0.000 0.256 293 I C 2.253 178.203 176.117 -0.278 0.000 1.167 293 I CA 0.702 61.853 61.300 -0.249 0.000 1.469 293 I CB -0.323 37.428 38.000 -0.414 0.000 1.098 293 I HN 0.113 nan 8.210 nan 0.000 0.436 294 M N 1.963 121.505 119.600 -0.097 0.000 2.117 294 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 294 M C 2.521 178.814 176.300 -0.012 0.000 1.065 294 M CA 2.646 57.967 55.300 0.034 0.000 1.114 294 M CB -0.522 32.197 32.600 0.199 0.000 1.361 294 M HN 0.548 nan 8.290 nan 0.000 0.408 295 T N -2.162 112.379 114.554 -0.022 0.000 2.951 295 T HA -0.057 4.293 4.350 -0.000 0.000 0.268 295 T C 1.457 176.101 174.700 -0.093 0.000 1.073 295 T CA 1.220 63.297 62.100 -0.037 0.000 1.134 295 T CB -0.692 68.167 68.868 -0.014 0.000 0.884 295 T HN 0.411 nan 8.240 nan 0.000 0.479 296 N N 1.449 120.074 118.700 -0.126 0.000 2.149 296 N HA -0.071 4.668 4.740 -0.000 0.000 0.188 296 N C 1.594 176.983 175.510 -0.202 0.000 1.019 296 N CA 1.183 54.141 53.050 -0.153 0.000 0.857 296 N CB -0.074 38.310 38.487 -0.173 0.000 0.997 296 N HN 0.498 nan 8.380 nan 0.000 0.426 297 K N -0.334 119.894 120.400 -0.285 0.000 2.374 297 K HA 0.136 4.456 4.320 -0.000 0.000 0.196 297 K C 0.867 177.142 176.600 -0.543 0.000 1.023 297 K CA 0.189 56.205 56.287 -0.452 0.000 1.103 297 K CB 0.685 32.830 32.500 -0.593 0.000 0.848 297 K HN 0.171 nan 8.250 nan 0.000 0.528 298 G N 0.902 109.521 108.800 -0.301 0.000 2.153 298 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.252 298 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.252 298 G C -0.471 174.368 174.900 -0.102 0.000 0.994 298 G CA -0.045 44.947 45.100 -0.181 0.000 0.698 298 G HN 0.180 nan 8.290 nan 0.000 0.521 299 Y N 0.183 120.504 120.300 0.035 0.000 2.359 299 Y HA 0.480 5.030 4.550 -0.000 0.000 0.330 299 Y C 1.670 177.644 175.900 0.124 0.000 1.143 299 Y CA -0.320 57.846 58.100 0.110 0.000 1.318 299 Y CB 1.028 39.588 38.460 0.166 0.000 1.234 299 Y HN 0.087 nan 8.280 nan 0.000 0.522 300 K N 0.359 120.949 120.400 0.317 0.000 2.350 300 K HA 0.107 4.427 4.320 -0.000 0.000 0.196 300 K C 0.344 177.054 176.600 0.184 0.000 1.084 300 K CA 0.694 57.101 56.287 0.200 0.000 0.967 300 K CB 0.559 33.145 32.500 0.142 0.000 0.950 300 K HN 0.728 nan 8.250 nan 0.000 0.512 301 T N -2.624 112.045 114.554 0.191 0.000 2.916 301 T HA 0.379 4.729 4.350 -0.000 0.000 0.292 301 T C 1.065 175.818 174.700 0.089 0.000 1.064 301 T CA -0.856 61.315 62.100 0.118 0.000 1.011 301 T CB 1.520 70.423 68.868 0.058 0.000 1.152 301 T HN -0.109 nan 8.240 nan 0.000 0.510 302 L N 0.317 121.508 121.223 -0.052 0.000 2.141 302 L HA 0.006 4.346 4.340 -0.000 0.000 0.209 302 L C 2.251 178.794 176.870 -0.545 0.000 1.094 302 L CA 1.166 55.783 54.840 -0.372 0.000 0.763 302 L CB -0.462 41.409 42.059 -0.314 0.000 0.908 302 L HN 0.744 nan 8.230 nan 0.000 0.437 303 D N 0.306 120.549 120.400 -0.262 0.000 2.263 303 D HA -0.175 4.465 4.640 -0.000 0.000 0.208 303 D C 1.829 178.017 176.300 -0.187 0.000 0.971 303 D CA 0.954 54.828 54.000 -0.209 0.000 0.867 303 D CB 0.037 40.785 40.800 -0.087 0.000 0.929 303 D HN 0.491 nan 8.370 nan 0.000 0.492 304 E N -0.179 119.940 120.200 -0.136 0.000 2.204 304 E HA -0.157 4.192 4.350 -0.000 0.000 0.195 304 E C 1.301 177.810 176.600 -0.153 0.000 0.990 304 E CA 0.799 57.167 56.400 -0.053 0.000 0.821 304 E CB -0.017 29.749 29.700 0.109 0.000 0.750 304 E HN 0.486 nan 8.360 nan 0.000 0.477 305 F N -1.367 118.301 119.950 -0.471 0.000 2.798 305 F HA 0.354 4.880 4.527 -0.000 0.000 0.328 305 F C 0.435 176.001 175.800 -0.390 0.000 1.098 305 F CA -0.867 56.819 58.000 -0.523 0.000 1.172 305 F CB -0.078 38.374 39.000 -0.912 0.000 1.072 305 F HN -0.353 nan 8.300 nan 0.000 0.555 306 R N 1.919 122.012 120.500 -0.679 0.000 2.480 306 R HA 0.339 4.679 4.340 -0.000 0.000 0.303 306 R C 1.374 177.372 176.300 -0.503 0.000 0.985 306 R CA 1.352 57.092 56.100 -0.599 0.000 1.051 306 R CB -0.097 29.930 30.300 -0.457 0.000 0.935 306 R HN 0.735 nan 8.270 nan 0.000 0.410 307 G N 4.122 112.506 108.800 -0.693 0.000 2.166 307 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.260 307 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.260 307 G C 0.558 175.242 174.900 -0.361 0.000 0.986 307 G CA 0.222 44.749 45.100 -0.955 0.000 0.683 307 G HN 0.621 nan 8.290 nan 0.000 0.527 308 R N -0.146 120.223 120.500 -0.217 0.000 2.480 308 R HA 0.262 4.602 4.340 -0.000 0.000 0.277 308 R C 1.147 177.424 176.300 -0.037 0.000 1.008 308 R CA 0.080 56.140 56.100 -0.066 0.000 1.090 308 R CB -0.043 30.249 30.300 -0.014 0.000 1.234 308 R HN 0.544 nan 8.270 nan 0.000 0.549 309 V N 2.360 122.222 119.914 -0.086 0.000 2.681 309 V HA -0.122 3.998 4.120 -0.000 0.000 0.306 309 V C 0.170 176.261 176.094 -0.004 0.000 1.077 309 V CA 0.511 62.782 62.300 -0.048 0.000 1.224 309 V CB 0.203 31.980 31.823 -0.076 0.000 0.879 309 V HN 0.226 nan 8.190 nan 0.000 0.494 310 K N 5.088 125.500 120.400 0.020 0.000 2.143 310 K HA 0.477 4.796 4.320 -0.000 0.000 0.272 310 K C 0.251 176.865 176.600 0.023 0.000 1.001 310 K CA -0.197 56.108 56.287 0.030 0.000 0.915 310 K CB 1.328 33.854 32.500 0.044 0.000 1.047 310 K HN 0.888 nan 8.250 nan 0.000 0.458 311 T N -1.221 113.347 114.554 0.023 0.000 2.897 311 T HA 0.328 4.677 4.350 -0.000 0.000 0.278 311 T C 0.794 175.508 174.700 0.022 0.000 0.981 311 T CA -0.865 61.248 62.100 0.021 0.000 0.973 311 T CB 0.671 69.551 68.868 0.019 0.000 1.092 311 T HN 0.507 nan 8.240 nan 0.000 0.543 312 M N 0.598 120.210 119.600 0.021 0.000 2.475 312 M HA 0.327 4.807 4.480 -0.000 0.000 0.261 312 M C 0.323 176.633 176.300 0.018 0.000 1.177 312 M CA -0.290 55.022 55.300 0.020 0.000 0.979 312 M CB -0.022 32.589 32.600 0.019 0.000 1.482 312 M HN 0.660 nan 8.290 nan 0.000 0.484 313 D N 0.000 120.411 120.400 0.018 0.000 6.856 313 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 313 D CA 0.000 54.010 54.000 0.016 0.000 0.868 313 D CB 0.000 40.810 40.800 0.017 0.000 0.688 313 D HN 0.000 nan 8.370 nan 0.000 0.683