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 2uxw_1_A DATA FIRST_RESID -2 DATA SEQUENCE QSMXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXSFAVGM FKGQLTTDQV FPYPSVLNEE DATA SEQUENCE QTQFLKELVE PVSRFFEEVN DPAKNDALEM VEETTWQGLK ELGAFGLQVP DATA SEQUENCE SELGGVGLCN TQYARLVEIV GMHDLGVGIT LGAHQSIGFK GILLFGTKAQ DATA SEQUENCE KEKYLPKLAS GETVAAFCLT EPSSGSDAAS IRTSAVPSPC GKYYTLNGSK DATA SEQUENCE LWISNGGLAD IFTVFAKTPV TDPATGAVKE KITAFVVERG FGGITHGPPE DATA SEQUENCE KKMGIKASNT AEVFFDGVRV PSENVLGEVG SGFKVAMHIL NNGRFGMAAA DATA SEQUENCE LAGTMRGIIA KAVDHATNRT QFGEKIHNFG LIQEKLARMV MLQYVTESMA DATA SEQUENCE YMVSANMDQG ATDFQIEAAI SKIFGSEAAW KVTDECIQIM GGMGFMKEPG DATA SEQUENCE VERVLRDLRI FRIFEGTNDI LRLFVALQGC MDKGKELSGL GSALKNPFGX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXS GLSLSGLVHP ELSRSGELAV RALEQFATVV DATA SEQUENCE EAKLIKHKKG IVNEQFLLQR LADGAIDLYA MVVVLSRASR SLSEGHPTAQ DATA SEQUENCE HEKMLCDTWC IEAAARIREG MAALQSDPWQ QELYRNFKSI SKALVERGGV DATA SEQUENCE VTSNPLGF 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -2 Q C 0.000 176.016 176.000 0.026 0.000 1.003 -2 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 -2 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 -1 S N 2.420 118.134 115.700 0.024 0.000 2.564 -1 S HA 0.730 5.197 4.470 -0.005 0.000 0.278 -1 S C 0.439 175.068 174.600 0.048 0.000 1.333 -1 S CA -0.338 57.881 58.200 0.031 0.000 1.048 -1 S CB 0.118 63.331 63.200 0.020 0.000 0.900 -1 S HN 0.668 nan 8.310 nan 0.000 0.505 73 F N 5.226 125.239 119.950 0.104 0.000 2.126 73 F HA 0.075 4.601 4.527 -0.002 0.000 0.299 73 F C 2.199 178.080 175.800 0.134 0.000 1.096 73 F CA 2.490 60.575 58.000 0.141 0.000 1.255 73 F CB -0.456 38.668 39.000 0.207 0.000 0.997 73 F HN 0.789 nan 8.300 nan 0.000 0.479 74 A N -0.244 122.673 122.820 0.161 0.000 1.902 74 A HA -0.107 4.209 4.320 -0.005 0.000 0.217 74 A C 2.293 179.949 177.584 0.120 0.000 1.181 74 A CA 1.807 53.904 52.037 0.100 0.000 0.623 74 A CB -1.365 17.663 19.000 0.046 0.000 0.818 74 A HN 0.279 nan 8.150 nan 0.000 0.443 75 V N -0.035 119.903 119.914 0.040 0.000 2.332 75 V HA -0.206 3.911 4.120 -0.005 0.000 0.248 75 V C 2.807 178.930 176.094 0.048 0.000 1.055 75 V CA 2.039 64.347 62.300 0.014 0.000 1.038 75 V CB -1.429 30.383 31.823 -0.018 0.000 0.651 75 V HN 0.612 nan 8.190 nan 0.000 0.450 76 G N 0.466 109.253 108.800 -0.022 0.000 2.422 76 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.218 76 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.218 76 G C 1.599 176.458 174.900 -0.068 0.000 1.146 76 G CA 1.189 46.257 45.100 -0.053 0.000 0.769 76 G HN 0.607 nan 8.290 nan 0.000 0.547 77 M N -1.353 118.137 119.600 -0.183 0.000 2.229 77 M HA 0.194 4.670 4.480 -0.005 0.000 0.264 77 M C 2.161 178.532 176.300 0.119 0.000 1.063 77 M CA 1.321 56.528 55.300 -0.156 0.000 1.114 77 M CB -0.660 31.717 32.600 -0.371 0.000 1.387 77 M HN 0.067 nan 8.290 nan 0.000 0.420 78 F N 1.674 121.687 119.950 0.106 0.000 2.451 78 F HA -0.007 4.517 4.527 -0.005 0.000 0.299 78 F C 1.977 177.780 175.800 0.006 0.000 1.101 78 F CA 1.192 59.262 58.000 0.116 0.000 1.436 78 F CB -0.098 38.941 39.000 0.067 0.000 1.074 78 F HN 0.171 nan 8.300 nan 0.000 0.553 79 K N -0.403 120.090 120.400 0.154 0.000 2.358 79 K HA 0.242 4.559 4.320 -0.005 0.000 0.197 79 K C 1.212 177.836 176.600 0.040 0.000 1.025 79 K CA 0.563 56.893 56.287 0.072 0.000 1.104 79 K CB 0.410 32.941 32.500 0.051 0.000 0.855 79 K HN 0.220 nan 8.250 nan 0.000 0.531 80 G N 2.231 111.056 108.800 0.041 0.000 2.176 80 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.252 80 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.252 80 G C -0.318 174.594 174.900 0.020 0.000 1.024 80 G CA 0.139 45.258 45.100 0.031 0.000 0.755 80 G HN 0.350 nan 8.290 nan 0.000 0.507 81 Q N -1.154 118.647 119.800 0.002 0.000 2.257 81 Q HA 0.714 5.051 4.340 -0.005 0.000 0.262 81 Q C 0.097 176.083 176.000 -0.023 0.000 0.997 81 Q CA -0.814 54.989 55.803 0.000 0.000 0.873 81 Q CB 1.887 30.627 28.738 0.003 0.000 1.312 81 Q HN 0.273 nan 8.270 nan 0.000 0.450 82 L N 2.171 123.415 121.223 0.035 0.000 2.297 82 L HA 0.329 4.666 4.340 -0.005 0.000 0.277 82 L C -0.701 176.252 176.870 0.139 0.000 1.040 82 L CA -0.212 54.693 54.840 0.109 0.000 0.867 82 L CB 1.008 43.154 42.059 0.145 0.000 1.244 82 L HN 0.597 nan 8.230 nan 0.000 0.433 83 T N -0.010 114.635 114.554 0.151 0.000 2.781 83 T HA 0.193 4.540 4.350 -0.005 0.000 0.305 83 T C 1.021 175.922 174.700 0.335 0.000 1.001 83 T CA -0.421 61.787 62.100 0.180 0.000 0.950 83 T CB 0.878 69.814 68.868 0.113 0.000 0.955 83 T HN 0.629 nan 8.240 nan 0.000 0.471 84 T N -1.184 113.544 114.554 0.290 0.000 3.044 84 T HA 0.117 4.464 4.350 -0.005 0.000 0.260 84 T C 0.936 175.793 174.700 0.262 0.000 1.019 84 T CA -0.289 62.026 62.100 0.359 0.000 0.921 84 T CB -0.047 69.028 68.868 0.345 0.000 1.053 84 T HN 0.297 nan 8.240 nan 0.000 0.533 85 D N 2.454 122.965 120.400 0.184 0.000 2.149 85 D HA -0.117 4.520 4.640 -0.005 0.000 0.198 85 D C 1.891 178.248 176.300 0.095 0.000 0.990 85 D CA 1.156 55.231 54.000 0.125 0.000 0.839 85 D CB -0.161 40.696 40.800 0.096 0.000 0.948 85 D HN 0.493 nan 8.370 nan 0.000 0.460 86 Q N -0.298 119.565 119.800 0.106 0.000 2.246 86 Q HA 0.162 4.499 4.340 -0.005 0.000 0.202 86 Q C 0.742 176.731 176.000 -0.019 0.000 0.883 86 Q CA -0.009 55.823 55.803 0.049 0.000 0.952 86 Q CB 1.069 29.861 28.738 0.090 0.000 1.078 86 Q HN 0.211 nan 8.270 nan 0.000 0.493 87 V N -1.268 118.632 119.914 -0.024 0.000 3.159 87 V HA 0.178 4.295 4.120 -0.005 0.000 0.234 87 V C -0.156 175.712 176.094 -0.378 0.000 1.313 87 V CA 0.474 62.627 62.300 -0.245 0.000 1.271 87 V CB 0.620 32.263 31.823 -0.299 0.000 1.053 87 V HN 0.066 nan 8.190 nan 0.000 0.476 88 F N 2.246 122.177 119.950 -0.031 0.000 2.495 88 F HA 0.671 5.194 4.527 -0.006 0.000 0.327 88 F C -2.177 173.626 175.800 0.005 0.000 1.103 88 F CA -2.496 55.501 58.000 -0.004 0.000 0.949 88 F CB 1.236 40.245 39.000 0.014 0.000 1.142 88 F HN -0.015 nan 8.300 nan 0.000 0.457 89 P HA 0.027 nan 4.420 nan 0.000 0.274 89 P C -1.012 176.311 177.300 0.038 0.000 1.246 89 P CA -0.344 62.859 63.100 0.172 0.000 0.795 89 P CB 0.651 32.434 31.700 0.138 0.000 1.006 90 Y N 2.934 123.177 120.300 -0.094 0.000 2.721 90 Y HA 0.050 4.597 4.550 -0.005 0.000 0.329 90 Y C -1.693 174.148 175.900 -0.098 0.000 1.211 90 Y CA -1.082 56.921 58.100 -0.161 0.000 1.512 90 Y CB -0.300 38.048 38.460 -0.185 0.000 1.249 90 Y HN 0.269 nan 8.280 nan 0.000 0.549 91 P HA 0.030 nan 4.420 nan 0.000 0.271 91 P C -1.069 176.197 177.300 -0.057 0.000 1.216 91 P CA -0.163 62.824 63.100 -0.187 0.000 0.776 91 P CB 1.396 32.940 31.700 -0.261 0.000 0.881 92 S N 1.132 116.824 115.700 -0.014 0.000 2.519 92 S HA 0.423 4.889 4.470 -0.005 0.000 0.309 92 S C 0.648 175.245 174.600 -0.005 0.000 1.100 92 S CA -0.663 57.544 58.200 0.012 0.000 1.059 92 S CB 0.545 63.761 63.200 0.027 0.000 1.008 92 S HN 0.301 nan 8.310 nan 0.000 0.478 93 V N 3.401 123.314 119.914 -0.002 0.000 3.562 93 V HA 0.524 4.641 4.120 -0.005 0.000 0.270 93 V C 0.136 176.230 176.094 0.001 0.000 1.418 93 V CA 0.028 62.321 62.300 -0.013 0.000 1.033 93 V CB -0.452 31.349 31.823 -0.037 0.000 0.820 93 V HN 0.638 nan 8.190 nan 0.000 0.441 94 L N 3.711 124.945 121.223 0.019 0.000 2.349 94 L HA 0.412 4.749 4.340 -0.005 0.000 0.275 94 L C 0.420 177.304 176.870 0.024 0.000 1.115 94 L CA -0.169 54.688 54.840 0.028 0.000 0.820 94 L CB 0.818 42.906 42.059 0.049 0.000 1.135 94 L HN 0.560 nan 8.230 nan 0.000 0.445 95 N N -0.139 118.573 118.700 0.020 0.000 2.379 95 N HA -0.018 4.719 4.740 -0.005 0.000 0.260 95 N C 0.600 176.127 175.510 0.029 0.000 1.254 95 N CA -0.414 52.647 53.050 0.018 0.000 0.958 95 N CB 0.481 38.973 38.487 0.008 0.000 1.208 95 N HN 0.415 nan 8.380 nan 0.000 0.532 96 E N -0.464 119.752 120.200 0.026 0.000 2.110 96 E HA -0.219 4.128 4.350 -0.005 0.000 0.193 96 E C 1.063 177.691 176.600 0.046 0.000 0.988 96 E CA 1.685 58.105 56.400 0.034 0.000 0.804 96 E CB -0.584 29.133 29.700 0.027 0.000 0.745 96 E HN 0.711 nan 8.360 nan 0.000 0.458 97 E N 0.283 120.506 120.200 0.038 0.000 2.106 97 E HA -0.128 4.219 4.350 -0.005 0.000 0.192 97 E C 2.411 179.061 176.600 0.084 0.000 0.984 97 E CA 1.510 57.939 56.400 0.050 0.000 0.806 97 E CB -0.230 29.480 29.700 0.016 0.000 0.750 97 E HN 0.504 nan 8.360 nan 0.000 0.458 98 Q N -0.139 119.699 119.800 0.065 0.000 2.124 98 Q HA -0.121 4.216 4.340 -0.005 0.000 0.202 98 Q C 2.083 178.172 176.000 0.149 0.000 0.977 98 Q CA 1.685 57.550 55.803 0.103 0.000 0.850 98 Q CB -0.104 28.672 28.738 0.063 0.000 0.901 98 Q HN 0.260 nan 8.270 nan 0.000 0.429 99 T N 0.651 115.266 114.554 0.102 0.000 2.708 99 T HA -0.215 4.132 4.350 -0.005 0.000 0.266 99 T C 1.756 176.514 174.700 0.098 0.000 1.037 99 T CA 1.587 63.741 62.100 0.090 0.000 1.146 99 T CB -0.213 68.692 68.868 0.061 0.000 0.865 99 T HN 0.183 nan 8.240 nan 0.000 0.435 100 Q N 0.361 120.223 119.800 0.102 0.000 2.084 100 Q HA -0.033 4.304 4.340 -0.005 0.000 0.202 100 Q C 1.854 177.931 176.000 0.127 0.000 0.978 100 Q CA 1.451 57.311 55.803 0.096 0.000 0.844 100 Q CB -0.746 28.045 28.738 0.088 0.000 0.898 100 Q HN 0.547 nan 8.270 nan 0.000 0.426 101 F N -0.199 119.765 119.950 0.024 0.000 2.134 101 F HA -0.171 4.352 4.527 -0.006 0.000 0.299 101 F C 1.722 177.541 175.800 0.032 0.000 1.097 101 F CA 1.275 59.290 58.000 0.026 0.000 1.264 101 F CB -0.420 38.595 39.000 0.025 0.000 1.001 101 F HN 0.289 nan 8.300 nan 0.000 0.479 102 L N 0.953 122.247 121.223 0.118 0.000 2.046 102 L HA -0.193 4.144 4.340 -0.005 0.000 0.208 102 L C 2.249 179.103 176.870 -0.027 0.000 1.077 102 L CA 1.886 56.748 54.840 0.036 0.000 0.747 102 L CB -0.986 41.137 42.059 0.108 0.000 0.896 102 L HN 0.057 nan 8.230 nan 0.000 0.432 103 K N -0.305 120.095 120.400 -0.001 0.000 2.074 103 K HA -0.220 4.097 4.320 -0.005 0.000 0.209 103 K C 1.868 178.438 176.600 -0.050 0.000 1.048 103 K CA 2.078 58.359 56.287 -0.011 0.000 0.926 103 K CB -0.256 32.249 32.500 0.009 0.000 0.713 103 K HN 0.492 nan 8.250 nan 0.000 0.444 104 E N 0.481 120.624 120.200 -0.096 0.000 2.409 104 E HA -0.103 4.244 4.350 -0.005 0.000 0.198 104 E C 1.746 178.235 176.600 -0.185 0.000 1.024 104 E CA 0.510 56.830 56.400 -0.132 0.000 0.861 104 E CB 0.080 29.690 29.700 -0.150 0.000 0.788 104 E HN 0.281 nan 8.360 nan 0.000 0.521 105 L N -0.382 120.707 121.223 -0.222 0.000 2.253 105 L HA -0.032 4.305 4.340 -0.005 0.000 0.205 105 L C 2.261 179.087 176.870 -0.073 0.000 1.078 105 L CA 0.161 54.892 54.840 -0.182 0.000 0.805 105 L CB -0.070 41.855 42.059 -0.222 0.000 0.963 105 L HN 0.006 nan 8.230 nan 0.000 0.459 106 V N 0.232 120.120 119.914 -0.044 0.000 2.324 106 V HA -0.293 3.823 4.120 -0.005 0.000 0.250 106 V C 2.612 178.716 176.094 0.016 0.000 1.060 106 V CA 1.865 64.165 62.300 0.001 0.000 1.042 106 V CB -0.418 31.412 31.823 0.011 0.000 0.650 106 V HN 0.468 nan 8.190 nan 0.000 0.450 107 E N 0.294 120.494 120.200 0.000 0.000 2.007 107 E HA -0.167 4.179 4.350 -0.005 0.000 0.194 107 E C 0.056 176.673 176.600 0.029 0.000 0.999 107 E CA 2.111 58.520 56.400 0.014 0.000 0.811 107 E CB -1.251 28.449 29.700 0.000 0.000 0.762 107 E HN 0.475 nan 8.360 nan 0.000 0.450 108 P HA -0.083 nan 4.420 nan 0.000 0.218 108 P C 1.848 179.196 177.300 0.079 0.000 1.149 108 P CA 0.932 64.053 63.100 0.034 0.000 0.817 108 P CB -0.060 31.638 31.700 -0.003 0.000 0.785 109 V N 0.473 120.430 119.914 0.072 0.000 2.358 109 V HA -0.191 3.926 4.120 -0.005 0.000 0.246 109 V C 2.693 178.946 176.094 0.266 0.000 1.047 109 V CA 2.314 64.708 62.300 0.156 0.000 1.035 109 V CB -1.498 30.395 31.823 0.116 0.000 0.658 109 V HN 0.159 nan 8.190 nan 0.000 0.452 110 S N -0.251 115.547 115.700 0.163 0.000 2.356 110 S HA -0.173 4.294 4.470 -0.005 0.000 0.223 110 S C 2.132 176.798 174.600 0.109 0.000 1.032 110 S CA 1.156 59.442 58.200 0.144 0.000 1.005 110 S CB -0.321 62.944 63.200 0.109 0.000 0.867 110 S HN 0.431 nan 8.310 nan 0.000 0.449 111 R N 0.549 121.106 120.500 0.093 0.000 2.096 111 R HA 0.028 4.364 4.340 -0.005 0.000 0.235 111 R C 1.906 178.226 176.300 0.032 0.000 1.127 111 R CA 0.924 57.055 56.100 0.052 0.000 0.968 111 R CB -1.180 29.148 30.300 0.046 0.000 0.861 111 R HN 0.497 nan 8.270 nan 0.000 0.440 112 F N 0.531 120.436 119.950 -0.075 0.000 2.102 112 F HA -0.182 4.342 4.527 -0.005 0.000 0.298 112 F C 1.864 177.482 175.800 -0.302 0.000 1.105 112 F CA 1.417 59.304 58.000 -0.188 0.000 1.239 112 F CB -0.296 38.562 39.000 -0.238 0.000 0.991 112 F HN -0.143 nan 8.300 nan 0.000 0.474 113 F N 0.784 120.702 119.950 -0.053 0.000 2.325 113 F HA -0.083 4.441 4.527 -0.005 0.000 0.299 113 F C 2.267 177.816 175.800 -0.419 0.000 1.090 113 F CA 1.428 59.245 58.000 -0.305 0.000 1.392 113 F CB -0.576 38.117 39.000 -0.511 0.000 1.053 113 F HN 0.029 nan 8.300 nan 0.000 0.521 114 E N -0.305 119.787 120.200 -0.180 0.000 2.112 114 E HA -0.137 4.210 4.350 -0.005 0.000 0.190 114 E C 1.666 178.214 176.600 -0.087 0.000 0.979 114 E CA 1.260 57.615 56.400 -0.076 0.000 0.814 114 E CB -0.056 29.643 29.700 -0.001 0.000 0.762 114 E HN 0.496 nan 8.360 nan 0.000 0.460 115 E N -0.675 119.431 120.200 -0.157 0.000 2.434 115 E HA 0.041 4.387 4.350 -0.005 0.000 0.207 115 E C 1.529 177.983 176.600 -0.244 0.000 0.929 115 E CA 0.121 56.428 56.400 -0.154 0.000 1.001 115 E CB 1.054 30.685 29.700 -0.115 0.000 1.016 115 E HN -0.006 nan 8.360 nan 0.000 0.502 116 V N 0.594 120.239 119.914 -0.448 0.000 2.854 116 V HA 0.040 4.157 4.120 -0.005 0.000 0.236 116 V C 0.744 176.538 176.094 -0.499 0.000 1.157 116 V CA 0.059 62.017 62.300 -0.571 0.000 1.187 116 V CB -0.118 31.075 31.823 -1.050 0.000 0.949 116 V HN 0.105 nan 8.190 nan 0.000 0.488 117 N N 1.621 119.958 118.700 -0.605 0.000 2.492 117 N HA 0.059 4.796 4.740 -0.005 0.000 0.260 117 N C -0.832 174.613 175.510 -0.108 0.000 1.215 117 N CA 0.367 53.239 53.050 -0.298 0.000 0.923 117 N CB 0.523 38.864 38.487 -0.243 0.000 1.092 117 N HN 0.279 nan 8.380 nan 0.000 0.448 118 D N 3.273 123.656 120.400 -0.029 0.000 2.389 118 D HA 0.302 4.939 4.640 -0.005 0.000 0.256 118 D C -2.126 174.205 176.300 0.051 0.000 1.239 118 D CA -1.974 52.032 54.000 0.010 0.000 0.925 118 D CB 1.451 42.246 40.800 -0.009 0.000 1.145 118 D HN 0.332 nan 8.370 nan 0.000 0.542 119 P HA -0.053 nan 4.420 nan 0.000 0.218 119 P C 1.129 178.466 177.300 0.063 0.000 1.149 119 P CA 0.786 63.944 63.100 0.098 0.000 0.817 119 P CB 0.311 32.082 31.700 0.119 0.000 0.785 120 A N -0.012 122.834 122.820 0.044 0.000 1.930 120 A HA -0.177 4.140 4.320 -0.005 0.000 0.217 120 A C 2.325 179.922 177.584 0.021 0.000 1.175 120 A CA 1.961 54.014 52.037 0.026 0.000 0.627 120 A CB -0.992 18.017 19.000 0.016 0.000 0.815 120 A HN 0.057 nan 8.150 nan 0.000 0.443 121 K N 0.677 121.089 120.400 0.021 0.000 2.025 121 K HA -0.101 4.216 4.320 -0.005 0.000 0.207 121 K C 1.670 178.282 176.600 0.021 0.000 1.049 121 K CA 1.788 58.084 56.287 0.015 0.000 0.933 121 K CB -0.324 32.181 32.500 0.009 0.000 0.714 121 K HN 0.444 nan 8.250 nan 0.000 0.438 122 N N 1.095 119.816 118.700 0.035 0.000 2.104 122 N HA -0.185 4.552 4.740 -0.005 0.000 0.190 122 N C 1.399 176.929 175.510 0.033 0.000 1.024 122 N CA 1.719 54.794 53.050 0.041 0.000 0.853 122 N CB -0.606 37.924 38.487 0.072 0.000 1.008 122 N HN 0.437 nan 8.380 nan 0.000 0.424 123 D N 0.354 120.776 120.400 0.036 0.000 2.117 123 D HA -0.047 4.589 4.640 -0.005 0.000 0.197 123 D C 1.762 178.071 176.300 0.015 0.000 0.987 123 D CA 1.420 55.437 54.000 0.028 0.000 0.829 123 D CB -0.056 40.760 40.800 0.027 0.000 0.961 123 D HN 0.246 nan 8.370 nan 0.000 0.460 124 A N -0.130 122.697 122.820 0.011 0.000 1.929 124 A HA 0.004 4.321 4.320 -0.005 0.000 0.216 124 A C 2.291 179.878 177.584 0.004 0.000 1.176 124 A CA 0.780 52.820 52.037 0.005 0.000 0.628 124 A CB -0.639 18.362 19.000 0.002 0.000 0.816 124 A HN 0.372 nan 8.150 nan 0.000 0.444 125 L N -1.009 120.217 121.223 0.004 0.000 2.395 125 L HA -0.009 4.328 4.340 -0.005 0.000 0.218 125 L C 0.226 177.094 176.870 -0.003 0.000 1.130 125 L CA 0.577 55.417 54.840 -0.001 0.000 0.826 125 L CB -0.456 41.601 42.059 -0.003 0.000 0.941 125 L HN 0.481 nan 8.230 nan 0.000 0.451 126 E N 0.593 120.794 120.200 0.002 0.000 2.476 126 E HA -0.242 4.105 4.350 -0.005 0.000 0.251 126 E C -0.173 176.418 176.600 -0.015 0.000 1.130 126 E CA 0.739 57.140 56.400 0.002 0.000 0.736 126 E CB -1.595 28.108 29.700 0.005 0.000 1.298 126 E HN 0.628 nan 8.360 nan 0.000 0.400 127 M N -4.221 115.365 119.600 -0.023 0.000 2.790 127 M HA 0.407 4.884 4.480 -0.005 0.000 0.272 127 M C -0.870 175.403 176.300 -0.045 0.000 1.168 127 M CA -1.143 54.119 55.300 -0.064 0.000 0.829 127 M CB 1.397 33.936 32.600 -0.101 0.000 1.675 127 M HN -0.191 nan 8.290 nan 0.000 0.505 128 V N 1.871 121.738 119.914 -0.078 0.000 2.508 128 V HA 0.151 4.267 4.120 -0.005 0.000 0.281 128 V C 0.421 176.522 176.094 0.013 0.000 1.041 128 V CA -0.090 62.221 62.300 0.018 0.000 1.016 128 V CB 0.593 32.499 31.823 0.140 0.000 0.984 128 V HN 0.803 nan 8.190 nan 0.000 0.478 129 E N 2.931 123.165 120.200 0.056 0.000 2.481 129 E HA -0.089 4.257 4.350 -0.005 0.000 0.263 129 E C 0.887 177.550 176.600 0.105 0.000 0.992 129 E CA 0.011 56.441 56.400 0.050 0.000 0.938 129 E CB 0.747 30.470 29.700 0.039 0.000 0.933 129 E HN 0.727 nan 8.360 nan 0.000 0.453 130 E N 1.978 122.225 120.200 0.078 0.000 2.085 130 E HA -0.187 4.160 4.350 -0.005 0.000 0.194 130 E C 1.547 178.255 176.600 0.181 0.000 0.994 130 E CA 2.066 58.546 56.400 0.133 0.000 0.801 130 E CB -0.114 29.633 29.700 0.078 0.000 0.743 130 E HN 0.525 nan 8.360 nan 0.000 0.453 131 T N -0.394 114.228 114.554 0.114 0.000 2.788 131 T HA -0.131 4.216 4.350 -0.005 0.000 0.268 131 T C 1.762 176.555 174.700 0.155 0.000 1.044 131 T CA 1.751 63.912 62.100 0.102 0.000 1.139 131 T CB -0.523 68.370 68.868 0.041 0.000 0.867 131 T HN 0.262 nan 8.240 nan 0.000 0.454 132 T N 0.730 115.383 114.554 0.164 0.000 2.737 132 T HA -0.092 4.255 4.350 -0.005 0.000 0.265 132 T C 1.529 176.469 174.700 0.400 0.000 1.038 132 T CA 0.783 63.032 62.100 0.247 0.000 1.144 132 T CB -0.331 68.628 68.868 0.151 0.000 0.866 132 T HN 0.534 nan 8.240 nan 0.000 0.434 133 W N 1.885 123.272 121.300 0.144 0.000 2.333 133 W HA -0.188 4.469 4.660 -0.006 0.000 0.316 133 W C 2.149 178.746 176.519 0.130 0.000 1.215 133 W CA 1.052 58.492 57.345 0.159 0.000 1.278 133 W CB -0.113 29.412 29.460 0.107 0.000 1.154 133 W HN 0.217 nan 8.180 nan 0.000 0.486 134 Q N -0.148 119.774 119.800 0.204 0.000 2.124 134 Q HA -0.120 4.217 4.340 -0.005 0.000 0.202 134 Q C 2.390 178.396 176.000 0.011 0.000 0.977 134 Q CA 1.827 57.650 55.803 0.033 0.000 0.850 134 Q CB -1.381 27.403 28.738 0.078 0.000 0.901 134 Q HN 0.447 nan 8.270 nan 0.000 0.429 135 G N 0.811 109.688 108.800 0.129 0.000 2.422 135 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.218 135 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.218 135 G C 1.571 176.344 174.900 -0.212 0.000 1.146 135 G CA 0.448 45.631 45.100 0.139 0.000 0.769 135 G HN 0.265 nan 8.290 nan 0.000 0.547 136 L N -0.082 121.016 121.223 -0.209 0.000 2.093 136 L HA -0.039 4.298 4.340 -0.005 0.000 0.208 136 L C 2.953 179.777 176.870 -0.077 0.000 1.085 136 L CA 1.160 55.816 54.840 -0.306 0.000 0.755 136 L CB -0.256 41.731 42.059 -0.121 0.000 0.904 136 L HN 0.171 nan 8.230 nan 0.000 0.435 137 K N -0.295 120.055 120.400 -0.082 0.000 2.026 137 K HA -0.169 4.148 4.320 -0.005 0.000 0.208 137 K C 2.037 178.564 176.600 -0.121 0.000 1.048 137 K CA 1.124 57.300 56.287 -0.184 0.000 0.929 137 K CB -0.104 32.124 32.500 -0.453 0.000 0.713 137 K HN 0.217 nan 8.250 nan 0.000 0.439 138 E N 0.792 120.918 120.200 -0.124 0.000 2.204 138 E HA -0.146 4.200 4.350 -0.005 0.000 0.194 138 E C 1.846 178.388 176.600 -0.098 0.000 0.989 138 E CA 0.681 57.026 56.400 -0.092 0.000 0.824 138 E CB -0.030 29.632 29.700 -0.064 0.000 0.756 138 E HN 0.124 nan 8.360 nan 0.000 0.477 139 L N -0.214 120.911 121.223 -0.164 0.000 2.478 139 L HA 0.065 4.402 4.340 -0.005 0.000 0.223 139 L C 1.325 178.140 176.870 -0.091 0.000 1.140 139 L CA 1.459 56.190 54.840 -0.182 0.000 0.842 139 L CB -0.106 41.719 42.059 -0.390 0.000 0.953 139 L HN 0.270 nan 8.230 nan 0.000 0.452 140 G N -2.065 106.710 108.800 -0.041 0.000 2.157 140 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.248 140 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.248 140 G C 1.149 176.090 174.900 0.070 0.000 0.979 140 G CA 0.517 45.635 45.100 0.028 0.000 0.650 140 G HN 0.667 nan 8.290 nan 0.000 0.529 141 A N -0.678 122.157 122.820 0.025 0.000 2.172 141 A HA 0.473 4.790 4.320 -0.005 0.000 0.216 141 A C 1.674 179.231 177.584 -0.046 0.000 1.154 141 A CA 1.628 53.648 52.037 -0.029 0.000 0.701 141 A CB -0.393 18.516 19.000 -0.153 0.000 0.789 141 A HN 0.672 nan 8.150 nan 0.000 0.465 142 F N -1.006 118.940 119.950 -0.006 0.000 2.765 142 F HA 0.267 4.791 4.527 -0.005 0.000 0.302 142 F C 1.655 177.656 175.800 0.335 0.000 1.111 142 F CA 0.687 58.747 58.000 0.100 0.000 1.359 142 F CB 0.620 39.525 39.000 -0.157 0.000 1.097 142 F HN 0.280 nan 8.300 nan 0.000 0.577 143 G N -0.411 108.601 108.800 0.354 0.000 4.921 143 G HA2 0.255 4.212 3.960 -0.005 0.000 0.248 143 G HA3 0.255 4.212 3.960 -0.005 0.000 0.248 143 G C 0.859 175.898 174.900 0.232 0.000 1.026 143 G CA -0.191 45.103 45.100 0.324 0.000 0.825 143 G HN 0.190 nan 8.290 nan 0.000 0.538 144 L N -0.684 120.678 121.223 0.231 0.000 2.083 144 L HA -0.101 4.235 4.340 -0.005 0.000 0.209 144 L C 2.563 179.531 176.870 0.163 0.000 1.083 144 L CA 1.319 56.292 54.840 0.222 0.000 0.752 144 L CB 0.039 42.305 42.059 0.345 0.000 0.899 144 L HN 0.332 nan 8.230 nan 0.000 0.433 145 Q N -0.910 118.933 119.800 0.071 0.000 2.247 145 Q HA 0.154 4.491 4.340 -0.005 0.000 0.204 145 Q C -0.127 175.899 176.000 0.043 0.000 0.872 145 Q CA -0.276 55.521 55.803 -0.010 0.000 0.951 145 Q CB 0.953 29.567 28.738 -0.207 0.000 1.099 145 Q HN 0.210 nan 8.270 nan 0.000 0.501 146 V N 3.262 123.244 119.914 0.114 0.000 2.530 146 V HA 0.139 4.255 4.120 -0.005 0.000 0.282 146 V C -2.087 174.044 176.094 0.062 0.000 1.048 146 V CA -1.704 60.662 62.300 0.110 0.000 0.997 146 V CB 0.676 32.575 31.823 0.127 0.000 0.987 146 V HN 0.053 nan 8.190 nan 0.000 0.477 147 P HA 0.011 nan 4.420 nan 0.000 0.266 147 P C 0.950 178.258 177.300 0.013 0.000 1.193 147 P CA 0.249 63.356 63.100 0.012 0.000 0.770 147 P CB 0.482 32.183 31.700 0.001 0.000 0.836 148 S N 1.585 117.285 115.700 0.000 0.000 2.400 148 S HA -0.236 4.231 4.470 -0.005 0.000 0.232 148 S C 1.221 175.821 174.600 -0.001 0.000 1.025 148 S CA 1.493 59.695 58.200 0.003 0.000 0.993 148 S CB -1.005 62.183 63.200 -0.021 0.000 0.808 148 S HN 0.442 nan 8.310 nan 0.000 0.478 149 E N 1.399 121.594 120.200 -0.008 0.000 2.338 149 E HA 0.150 4.496 4.350 -0.005 0.000 0.197 149 E C 1.256 177.852 176.600 -0.007 0.000 1.007 149 E CA 0.622 57.016 56.400 -0.009 0.000 0.849 149 E CB -0.351 29.342 29.700 -0.012 0.000 0.774 149 E HN 0.554 nan 8.360 nan 0.000 0.506 150 L N -0.839 120.382 121.223 -0.003 0.000 2.910 150 L HA 0.380 4.717 4.340 -0.005 0.000 0.252 150 L C 0.916 177.781 176.870 -0.008 0.000 1.195 150 L CA 0.082 54.918 54.840 -0.007 0.000 1.003 150 L CB 0.509 42.566 42.059 -0.003 0.000 1.328 150 L HN 0.324 nan 8.230 nan 0.000 0.540 151 G N -0.531 108.269 108.800 0.001 0.000 2.176 151 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.232 151 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.232 151 G C 0.465 175.381 174.900 0.026 0.000 0.986 151 G CA -0.231 44.871 45.100 0.004 0.000 0.643 151 G HN 0.503 nan 8.290 nan 0.000 0.522 152 G N -1.217 107.608 108.800 0.042 0.000 2.568 152 G HA2 0.597 4.554 3.960 -0.005 0.000 0.293 152 G HA3 0.597 4.554 3.960 -0.005 0.000 0.293 152 G C 1.015 175.969 174.900 0.090 0.000 1.347 152 G CA 0.392 45.538 45.100 0.076 0.000 1.039 152 G HN 0.690 nan 8.290 nan 0.000 0.523 153 V N 0.335 120.324 119.914 0.125 0.000 3.235 153 V HA 0.261 4.378 4.120 -0.005 0.000 0.259 153 V C 2.083 178.272 176.094 0.160 0.000 1.133 153 V CA 1.131 63.537 62.300 0.178 0.000 1.128 153 V CB -0.335 31.610 31.823 0.204 0.000 0.757 153 V HN 1.611 nan 8.190 nan 0.000 0.469 154 G N 0.983 109.841 108.800 0.097 0.000 2.176 154 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.252 154 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.252 154 G C 0.004 174.932 174.900 0.047 0.000 1.024 154 G CA 0.217 45.340 45.100 0.038 0.000 0.755 154 G HN 0.450 nan 8.290 nan 0.000 0.507 155 L N 0.140 121.428 121.223 0.108 0.000 2.395 155 L HA 0.469 4.806 4.340 -0.005 0.000 0.269 155 L C 1.936 178.847 176.870 0.070 0.000 1.133 155 L CA -0.640 54.278 54.840 0.130 0.000 0.812 155 L CB 0.648 42.832 42.059 0.208 0.000 1.125 155 L HN 0.540 nan 8.230 nan 0.000 0.452 156 C N 0.654 119.989 119.300 0.059 0.000 2.480 156 C HA 0.249 4.706 4.460 -0.005 0.000 0.344 156 C C 1.782 176.796 174.990 0.040 0.000 1.380 156 C CA -0.865 58.160 59.018 0.012 0.000 2.386 156 C CB 0.362 28.095 27.740 -0.011 0.000 2.210 156 C HN 0.821 nan 8.230 nan 0.000 0.640 157 N N 0.306 118.980 118.700 -0.043 0.000 2.166 157 N HA -0.102 4.634 4.740 -0.005 0.000 0.186 157 N C 1.735 177.264 175.510 0.031 0.000 1.019 157 N CA 1.984 55.008 53.050 -0.044 0.000 0.856 157 N CB -0.641 37.578 38.487 -0.446 0.000 0.993 157 N HN 0.800 nan 8.380 nan 0.000 0.426 158 T N 1.854 116.386 114.554 -0.036 0.000 2.777 158 T HA -0.095 4.252 4.350 -0.005 0.000 0.266 158 T C 2.000 176.772 174.700 0.119 0.000 1.040 158 T CA 1.027 63.141 62.100 0.023 0.000 1.141 158 T CB -0.094 68.802 68.868 0.048 0.000 0.868 158 T HN 0.324 nan 8.240 nan 0.000 0.444 159 Q N -0.403 119.478 119.800 0.135 0.000 2.084 159 Q HA -0.130 4.206 4.340 -0.005 0.000 0.202 159 Q C 2.052 178.160 176.000 0.180 0.000 0.978 159 Q CA 1.539 57.439 55.803 0.162 0.000 0.844 159 Q CB -0.323 28.519 28.738 0.173 0.000 0.898 159 Q HN 0.595 nan 8.270 nan 0.000 0.426 160 Y N 1.008 121.353 120.300 0.075 0.000 2.165 160 Y HA -0.278 4.269 4.550 -0.005 0.000 0.286 160 Y C 2.216 178.138 175.900 0.037 0.000 1.155 160 Y CA 1.394 59.534 58.100 0.067 0.000 1.164 160 Y CB -0.479 38.043 38.460 0.103 0.000 0.978 160 Y HN 0.100 nan 8.280 nan 0.000 0.513 161 A N 0.356 123.235 122.820 0.099 0.000 1.908 161 A HA -0.276 4.041 4.320 -0.005 0.000 0.218 161 A C 2.239 179.724 177.584 -0.165 0.000 1.181 161 A CA 2.114 54.071 52.037 -0.133 0.000 0.627 161 A CB -0.782 18.023 19.000 -0.325 0.000 0.818 161 A HN 0.469 nan 8.150 nan 0.000 0.445 162 R N 0.050 120.548 120.500 -0.002 0.000 2.096 162 R HA -0.001 4.336 4.340 -0.005 0.000 0.235 162 R C 1.818 178.119 176.300 0.001 0.000 1.127 162 R CA 1.658 57.823 56.100 0.108 0.000 0.968 162 R CB -0.707 29.697 30.300 0.173 0.000 0.861 162 R HN 0.538 nan 8.270 nan 0.000 0.440 163 L N -0.755 120.430 121.223 -0.064 0.000 2.131 163 L HA -0.038 4.299 4.340 -0.005 0.000 0.206 163 L C 2.202 178.948 176.870 -0.206 0.000 1.087 163 L CA 0.606 55.383 54.840 -0.104 0.000 0.767 163 L CB -0.373 41.638 42.059 -0.081 0.000 0.917 163 L HN 0.012 nan 8.230 nan 0.000 0.441 164 V N 1.121 120.828 119.914 -0.345 0.000 2.490 164 V HA -0.284 3.832 4.120 -0.005 0.000 0.250 164 V C 2.534 178.483 176.094 -0.242 0.000 1.061 164 V CA 2.146 64.215 62.300 -0.385 0.000 1.064 164 V CB -0.646 30.835 31.823 -0.570 0.000 0.670 164 V HN 0.650 nan 8.190 nan 0.000 0.461 165 E N 0.368 120.468 120.200 -0.167 0.000 2.204 165 E HA -0.197 4.150 4.350 -0.005 0.000 0.194 165 E C 2.058 178.595 176.600 -0.105 0.000 0.989 165 E CA 1.618 57.958 56.400 -0.101 0.000 0.824 165 E CB -0.378 29.316 29.700 -0.010 0.000 0.756 165 E HN 0.600 nan 8.360 nan 0.000 0.477 166 I N 1.158 121.662 120.570 -0.111 0.000 2.202 166 I HA -0.223 3.943 4.170 -0.005 0.000 0.242 166 I C 2.391 178.360 176.117 -0.247 0.000 1.091 166 I CA 0.796 62.039 61.300 -0.095 0.000 1.368 166 I CB -0.225 37.738 38.000 -0.062 0.000 1.058 166 I HN 0.054 nan 8.210 nan 0.000 0.410 167 V N 1.252 120.917 119.914 -0.415 0.000 2.343 167 V HA -0.212 3.905 4.120 -0.005 0.000 0.247 167 V C 2.624 178.545 176.094 -0.289 0.000 1.051 167 V CA 2.189 64.141 62.300 -0.581 0.000 1.036 167 V CB -1.556 30.029 31.823 -0.397 0.000 0.654 167 V HN 0.582 nan 8.190 nan 0.000 0.451 168 G N -1.029 107.652 108.800 -0.198 0.000 2.422 168 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.218 168 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.218 168 G C 1.651 176.463 174.900 -0.147 0.000 1.146 168 G CA 1.055 46.069 45.100 -0.144 0.000 0.769 168 G HN 0.441 nan 8.290 nan 0.000 0.547 169 M N -0.653 118.846 119.600 -0.168 0.000 2.159 169 M HA -0.048 4.429 4.480 -0.005 0.000 0.263 169 M C 2.279 178.400 176.300 -0.298 0.000 1.063 169 M CA 1.326 56.487 55.300 -0.231 0.000 1.110 169 M CB -0.029 32.405 32.600 -0.275 0.000 1.374 169 M HN 0.269 nan 8.290 nan 0.000 0.411 170 H N -1.987 117.002 119.070 -0.135 0.000 2.460 170 H HA 0.185 4.738 4.556 -0.005 0.000 0.297 170 H C -0.113 175.219 175.328 0.007 0.000 1.023 170 H CA 0.696 56.711 56.048 -0.054 0.000 1.321 170 H CB 0.776 30.513 29.762 -0.043 0.000 1.455 170 H HN 0.220 nan 8.280 nan 0.000 0.539 171 D N 0.016 120.474 120.400 0.096 0.000 2.312 171 D HA 0.074 4.711 4.640 -0.005 0.000 0.229 171 D C 0.552 176.919 176.300 0.111 0.000 1.337 171 D CA -0.113 53.973 54.000 0.143 0.000 0.964 171 D CB 0.577 41.544 40.800 0.278 0.000 1.456 171 D HN 0.013 nan 8.370 nan 0.000 0.547 172 L N 1.703 122.985 121.223 0.098 0.000 2.291 172 L HA 0.096 4.433 4.340 -0.005 0.000 0.214 172 L C 2.453 179.453 176.870 0.216 0.000 1.120 172 L CA 1.336 56.268 54.840 0.154 0.000 0.799 172 L CB 0.109 42.258 42.059 0.150 0.000 0.925 172 L HN 0.438 nan 8.230 nan 0.000 0.446 173 G N -0.389 108.519 108.800 0.180 0.000 2.404 173 G HA2 -0.183 3.773 3.960 -0.005 0.000 0.215 173 G HA3 -0.183 3.773 3.960 -0.005 0.000 0.215 173 G C 1.583 176.590 174.900 0.179 0.000 1.174 173 G CA 0.776 45.978 45.100 0.169 0.000 0.780 173 G HN 0.156 nan 8.290 nan 0.000 0.537 174 V N 1.685 121.722 119.914 0.205 0.000 2.343 174 V HA -0.094 4.022 4.120 -0.005 0.000 0.247 174 V C 3.152 179.355 176.094 0.182 0.000 1.051 174 V CA 2.019 64.466 62.300 0.245 0.000 1.036 174 V CB -1.050 30.988 31.823 0.358 0.000 0.654 174 V HN 0.442 nan 8.190 nan 0.000 0.451 175 G N 0.170 109.057 108.800 0.145 0.000 2.446 175 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.217 175 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.217 175 G C 1.454 176.409 174.900 0.091 0.000 1.168 175 G CA 1.000 46.152 45.100 0.086 0.000 0.771 175 G HN 0.396 nan 8.290 nan 0.000 0.551 176 I N 2.111 122.764 120.570 0.139 0.000 2.353 176 I HA -0.114 4.052 4.170 -0.005 0.000 0.248 176 I C 3.187 179.350 176.117 0.076 0.000 1.119 176 I CA 1.896 63.247 61.300 0.085 0.000 1.417 176 I CB -1.508 36.567 38.000 0.124 0.000 1.078 176 I HN 0.372 nan 8.210 nan 0.000 0.421 177 T N -0.407 114.225 114.554 0.130 0.000 2.746 177 T HA -0.133 4.214 4.350 -0.005 0.000 0.267 177 T C 2.050 176.835 174.700 0.142 0.000 1.039 177 T CA 1.080 63.287 62.100 0.178 0.000 1.142 177 T CB -0.801 68.236 68.868 0.281 0.000 0.866 177 T HN 0.266 nan 8.240 nan 0.000 0.444 178 L N 0.887 122.133 121.223 0.039 0.000 2.093 178 L HA 0.158 4.495 4.340 -0.005 0.000 0.208 178 L C 3.184 180.066 176.870 0.019 0.000 1.085 178 L CA 1.256 56.043 54.840 -0.088 0.000 0.755 178 L CB -0.950 41.002 42.059 -0.178 0.000 0.904 178 L HN 0.497 nan 8.230 nan 0.000 0.435 179 G N -0.472 108.331 108.800 0.005 0.000 2.394 179 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.215 179 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.215 179 G C 1.806 176.665 174.900 -0.069 0.000 1.165 179 G CA 0.669 45.749 45.100 -0.034 0.000 0.784 179 G HN 0.422 nan 8.290 nan 0.000 0.535 180 A N 0.609 123.408 122.820 -0.035 0.000 1.940 180 A HA -0.167 4.150 4.320 -0.005 0.000 0.219 180 A C 2.062 179.688 177.584 0.070 0.000 1.176 180 A CA 2.274 54.304 52.037 -0.011 0.000 0.631 180 A CB -0.797 18.231 19.000 0.046 0.000 0.814 180 A HN 0.573 nan 8.150 nan 0.000 0.446 181 H N 0.143 119.239 119.070 0.045 0.000 2.270 181 H HA -0.150 4.403 4.556 -0.005 0.000 0.299 181 H C 2.215 177.536 175.328 -0.012 0.000 1.077 181 H CA 2.477 58.603 56.048 0.130 0.000 1.294 181 H CB -0.097 29.793 29.762 0.214 0.000 1.371 181 H HN 0.656 nan 8.280 nan 0.000 0.491 182 Q N -1.642 117.996 119.800 -0.270 0.000 2.391 182 Q HA 0.178 4.514 4.340 -0.005 0.000 0.243 182 Q C 2.038 177.650 176.000 -0.646 0.000 0.874 182 Q CA 0.610 55.939 55.803 -0.791 0.000 0.950 182 Q CB 0.342 28.886 28.738 -0.323 0.000 1.103 182 Q HN 0.231 nan 8.270 nan 0.000 0.544 183 S N 1.366 116.867 115.700 -0.332 0.000 2.406 183 S HA 0.048 4.515 4.470 -0.005 0.000 0.228 183 S C 1.911 176.316 174.600 -0.325 0.000 1.020 183 S CA 1.438 59.457 58.200 -0.301 0.000 0.965 183 S CB -0.013 63.073 63.200 -0.191 0.000 0.798 183 S HN 0.643 nan 8.310 nan 0.000 0.488 184 I N -3.730 116.649 120.570 -0.318 0.000 4.706 184 I HA 0.457 4.624 4.170 -0.005 0.000 0.321 184 I C 2.013 178.090 176.117 -0.067 0.000 1.249 184 I CA 0.351 61.471 61.300 -0.301 0.000 1.321 184 I CB -0.646 36.996 38.000 -0.596 0.000 1.342 184 I HN 0.120 nan 8.210 nan 0.000 0.463 185 G N 2.665 111.425 108.800 -0.068 0.000 2.418 185 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.217 185 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.217 185 G C 1.212 176.185 174.900 0.123 0.000 1.158 185 G CA 1.473 46.636 45.100 0.105 0.000 0.771 185 G HN 0.661 nan 8.290 nan 0.000 0.545 186 F N -0.690 119.222 119.950 -0.063 0.000 2.729 186 F HA 0.569 5.093 4.527 -0.005 0.000 0.315 186 F C 1.577 177.359 175.800 -0.031 0.000 1.102 186 F CA -0.515 57.446 58.000 -0.066 0.000 1.204 186 F CB 0.287 39.204 39.000 -0.137 0.000 1.052 186 F HN -0.027 nan 8.300 nan 0.000 0.551 187 K N 1.795 122.040 120.400 -0.258 0.000 2.152 187 K HA 0.004 4.320 4.320 -0.005 0.000 0.206 187 K C 2.100 178.707 176.600 0.011 0.000 1.048 187 K CA 1.869 58.033 56.287 -0.204 0.000 0.933 187 K CB -1.046 31.324 32.500 -0.217 0.000 0.721 187 K HN 0.400 nan 8.250 nan 0.000 0.447 188 G N 0.444 109.331 108.800 0.144 0.000 2.443 188 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.219 188 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.219 188 G C 1.510 176.538 174.900 0.213 0.000 1.131 188 G CA 0.863 46.124 45.100 0.269 0.000 0.775 188 G HN 0.351 nan 8.290 nan 0.000 0.547 189 I N 0.138 120.811 120.570 0.172 0.000 2.315 189 I HA -0.073 4.094 4.170 -0.005 0.000 0.248 189 I C 2.621 178.807 176.117 0.115 0.000 1.117 189 I CA 0.519 61.913 61.300 0.156 0.000 1.404 189 I CB -0.178 37.924 38.000 0.171 0.000 1.071 189 I HN 0.123 nan 8.210 nan 0.000 0.419 190 L N 0.250 121.537 121.223 0.107 0.000 2.046 190 L HA -0.205 4.132 4.340 -0.005 0.000 0.208 190 L C 2.433 179.249 176.870 -0.090 0.000 1.077 190 L CA 1.405 56.262 54.840 0.029 0.000 0.747 190 L CB -0.324 41.743 42.059 0.014 0.000 0.896 190 L HN 0.278 nan 8.230 nan 0.000 0.432 191 L N -2.276 118.826 121.223 -0.201 0.000 2.249 191 L HA -0.044 4.293 4.340 -0.005 0.000 0.207 191 L C 1.343 177.785 176.870 -0.713 0.000 1.090 191 L CA 0.838 55.343 54.840 -0.559 0.000 0.802 191 L CB 0.028 41.546 42.059 -0.901 0.000 0.947 191 L HN 0.176 nan 8.230 nan 0.000 0.453 192 F N -0.922 119.033 119.950 0.008 0.000 2.856 192 F HA 0.328 4.852 4.527 -0.006 0.000 0.338 192 F C 1.406 177.211 175.800 0.009 0.000 1.100 192 F CA -0.831 57.168 58.000 -0.003 0.000 1.150 192 F CB -0.276 38.720 39.000 -0.006 0.000 1.101 192 F HN -0.167 nan 8.300 nan 0.000 0.548 193 G N 1.363 110.251 108.800 0.147 0.000 2.432 193 G HA2 0.350 4.307 3.960 -0.005 0.000 0.239 193 G HA3 0.350 4.307 3.960 -0.005 0.000 0.239 193 G C 0.428 175.384 174.900 0.094 0.000 1.291 193 G CA 0.056 45.229 45.100 0.122 0.000 0.863 193 G HN 0.169 nan 8.290 nan 0.000 0.560 194 T N -0.457 114.152 114.554 0.092 0.000 2.788 194 T HA 0.179 4.525 4.350 -0.005 0.000 0.287 194 T C 1.536 176.273 174.700 0.062 0.000 1.007 194 T CA -0.160 61.982 62.100 0.070 0.000 1.005 194 T CB 1.348 70.256 68.868 0.068 0.000 1.012 194 T HN 0.586 nan 8.240 nan 0.000 0.530 195 K N 0.422 120.848 120.400 0.044 0.000 2.032 195 K HA -0.154 4.162 4.320 -0.005 0.000 0.209 195 K C 2.450 179.071 176.600 0.035 0.000 1.048 195 K CA 1.429 57.736 56.287 0.033 0.000 0.927 195 K CB -0.922 31.591 32.500 0.022 0.000 0.712 195 K HN 0.730 nan 8.250 nan 0.000 0.441 196 A N 1.051 123.894 122.820 0.039 0.000 1.883 196 A HA -0.236 4.080 4.320 -0.005 0.000 0.217 196 A C 2.054 179.667 177.584 0.048 0.000 1.186 196 A CA 1.728 53.785 52.037 0.033 0.000 0.624 196 A CB -0.584 18.441 19.000 0.040 0.000 0.822 196 A HN 0.515 nan 8.150 nan 0.000 0.444 197 Q N -0.443 119.422 119.800 0.107 0.000 2.079 197 Q HA -0.158 4.179 4.340 -0.005 0.000 0.200 197 Q C 2.133 178.252 176.000 0.198 0.000 0.974 197 Q CA 1.678 57.608 55.803 0.213 0.000 0.840 197 Q CB -0.179 28.697 28.738 0.230 0.000 0.898 197 Q HN 0.648 nan 8.270 nan 0.000 0.430 198 K N 0.751 121.221 120.400 0.118 0.000 2.026 198 K HA -0.177 4.140 4.320 -0.005 0.000 0.208 198 K C 1.952 178.576 176.600 0.039 0.000 1.048 198 K CA 1.393 57.731 56.287 0.085 0.000 0.929 198 K CB -0.040 32.493 32.500 0.056 0.000 0.713 198 K HN 0.257 nan 8.250 nan 0.000 0.439 199 E N 0.753 120.959 120.200 0.010 0.000 2.106 199 E HA -0.172 4.175 4.350 -0.005 0.000 0.192 199 E C 2.039 178.594 176.600 -0.075 0.000 0.984 199 E CA 0.839 57.224 56.400 -0.025 0.000 0.806 199 E CB 0.073 29.759 29.700 -0.023 0.000 0.750 199 E HN 0.220 nan 8.360 nan 0.000 0.458 200 K N 0.076 120.398 120.400 -0.131 0.000 2.057 200 K HA -0.147 4.170 4.320 -0.005 0.000 0.206 200 K C 1.437 177.801 176.600 -0.393 0.000 1.050 200 K CA 1.292 57.386 56.287 -0.322 0.000 0.935 200 K CB 0.078 32.259 32.500 -0.532 0.000 0.715 200 K HN 0.089 nan 8.250 nan 0.000 0.439 201 Y N 0.070 120.349 120.300 -0.036 0.000 2.500 201 Y HA 0.138 4.685 4.550 -0.005 0.000 0.284 201 Y C 1.806 177.618 175.900 -0.146 0.000 1.118 201 Y CA 0.134 58.189 58.100 -0.075 0.000 1.241 201 Y CB 0.097 38.522 38.460 -0.058 0.000 1.171 201 Y HN -0.090 nan 8.280 nan 0.000 0.540 202 L N 0.195 121.413 121.223 -0.008 0.000 2.093 202 L HA -0.112 4.225 4.340 -0.005 0.000 0.208 202 L C -0.673 176.117 176.870 -0.134 0.000 1.085 202 L CA 1.001 55.758 54.840 -0.138 0.000 0.755 202 L CB -1.599 40.417 42.059 -0.073 0.000 0.904 202 L HN 0.163 nan 8.230 nan 0.000 0.435 203 P HA -0.184 nan 4.420 nan 0.000 0.215 203 P C 1.338 178.593 177.300 -0.075 0.000 1.157 203 P CA 1.459 64.520 63.100 -0.065 0.000 0.868 203 P CB 0.043 31.711 31.700 -0.053 0.000 0.788 204 K N -0.975 119.380 120.400 -0.076 0.000 2.228 204 K HA 0.022 4.338 4.320 -0.005 0.000 0.202 204 K C 2.021 178.571 176.600 -0.083 0.000 1.051 204 K CA 0.706 56.949 56.287 -0.073 0.000 0.960 204 K CB -0.487 31.982 32.500 -0.052 0.000 0.743 204 K HN 0.138 nan 8.250 nan 0.000 0.458 205 L N 0.389 121.531 121.223 -0.136 0.000 2.056 205 L HA -0.158 4.178 4.340 -0.005 0.000 0.207 205 L C 2.501 179.362 176.870 -0.016 0.000 1.078 205 L CA 1.187 55.919 54.840 -0.180 0.000 0.749 205 L CB -0.469 41.131 42.059 -0.764 0.000 0.901 205 L HN 0.169 nan 8.230 nan 0.000 0.433 206 A N -0.298 122.474 122.820 -0.080 0.000 2.015 206 A HA -0.162 4.155 4.320 -0.005 0.000 0.219 206 A C 2.423 180.052 177.584 0.074 0.000 1.163 206 A CA 1.697 53.773 52.037 0.064 0.000 0.646 206 A CB -0.496 18.520 19.000 0.026 0.000 0.806 206 A HN 0.509 nan 8.150 nan 0.000 0.448 207 S N -2.159 113.525 115.700 -0.028 0.000 2.528 207 S HA 0.362 4.829 4.470 -0.005 0.000 0.219 207 S C 1.481 175.916 174.600 -0.276 0.000 0.985 207 S CA 1.083 59.223 58.200 -0.100 0.000 0.914 207 S CB -0.238 62.899 63.200 -0.104 0.000 0.776 207 S HN 1.861 nan 8.310 nan 0.000 0.526 208 G N 1.434 110.034 108.800 -0.332 0.000 2.162 208 G HA2 -0.367 3.589 3.960 -0.005 0.000 0.260 208 G HA3 -0.367 3.589 3.960 -0.005 0.000 0.260 208 G C 0.538 175.118 174.900 -0.534 0.000 0.976 208 G CA 0.589 45.193 45.100 -0.826 0.000 0.655 208 G HN 0.599 nan 8.290 nan 0.000 0.533 209 E N 0.387 120.417 120.200 -0.283 0.000 2.110 209 E HA -0.013 4.334 4.350 -0.005 0.000 0.193 209 E C 1.299 177.830 176.600 -0.115 0.000 0.988 209 E CA 1.556 57.851 56.400 -0.175 0.000 0.804 209 E CB -0.045 29.587 29.700 -0.113 0.000 0.745 209 E HN 0.714 nan 8.360 nan 0.000 0.458 210 T N -0.876 113.628 114.554 -0.084 0.000 2.791 210 T HA 0.511 4.858 4.350 -0.005 0.000 0.288 210 T C -0.298 174.432 174.700 0.050 0.000 0.999 210 T CA -1.004 61.080 62.100 -0.026 0.000 0.952 210 T CB 1.714 70.578 68.868 -0.008 0.000 0.938 210 T HN -0.129 nan 8.240 nan 0.000 0.444 211 V N 2.693 122.644 119.914 0.061 0.000 2.732 211 V HA 0.713 4.830 4.120 -0.005 0.000 0.297 211 V C 0.784 177.017 176.094 0.231 0.000 1.060 211 V CA -0.591 61.843 62.300 0.224 0.000 1.038 211 V CB 1.079 33.031 31.823 0.215 0.000 1.003 211 V HN 1.229 nan 8.190 nan 0.000 0.481 212 A N 3.157 126.268 122.820 0.485 0.000 2.330 212 A HA 0.998 5.315 4.320 -0.005 0.000 0.329 212 A C -0.264 177.415 177.584 0.158 0.000 1.135 212 A CA -0.227 51.918 52.037 0.179 0.000 0.817 212 A CB 1.664 20.781 19.000 0.195 0.000 1.269 212 A HN 1.485 nan 8.150 nan 0.000 0.469 213 A N 0.045 122.913 122.820 0.081 0.000 2.549 213 A HA 0.646 4.963 4.320 -0.005 0.000 0.297 213 A C -1.403 176.361 177.584 0.299 0.000 1.061 213 A CA -0.399 51.757 52.037 0.198 0.000 0.690 213 A CB 0.873 20.004 19.000 0.219 0.000 1.287 213 A HN 1.449 nan 8.150 nan 0.000 0.402 214 F N 2.093 122.136 119.950 0.155 0.000 2.391 214 F HA 0.522 5.045 4.527 -0.006 0.000 0.359 214 F C -0.349 175.593 175.800 0.237 0.000 1.122 214 F CA -0.517 57.597 58.000 0.189 0.000 1.120 214 F CB 0.873 39.944 39.000 0.118 0.000 1.142 214 F HN 0.491 nan 8.300 nan 0.000 0.483 215 C N 8.510 127.803 119.300 -0.012 0.000 2.248 215 C HA 0.347 4.804 4.460 -0.005 0.000 0.320 215 C C 0.770 175.769 174.990 0.014 0.000 1.065 215 C CA -0.573 58.490 59.018 0.075 0.000 1.558 215 C CB -0.511 27.328 27.740 0.165 0.000 1.787 215 C HN 0.993 nan 8.230 nan 0.000 0.426 216 L N 2.542 123.754 121.223 -0.017 0.000 2.614 216 L HA 0.353 4.689 4.340 -0.005 0.000 0.185 216 L C 1.332 178.221 176.870 0.032 0.000 1.098 216 L CA 1.393 56.212 54.840 -0.034 0.000 0.852 216 L CB -0.489 41.445 42.059 -0.209 0.000 1.213 216 L HN 0.432 nan 8.230 nan 0.000 0.491 217 T N 2.088 116.690 114.554 0.079 0.000 2.946 217 T HA 0.203 4.550 4.350 -0.005 0.000 0.311 217 T C -0.220 174.486 174.700 0.010 0.000 1.063 217 T CA 0.229 62.372 62.100 0.072 0.000 1.139 217 T CB 0.194 69.152 68.868 0.149 0.000 0.994 217 T HN 0.287 nan 8.240 nan 0.000 0.547 218 E N 2.793 122.979 120.200 -0.024 0.000 2.410 218 E HA 0.259 4.605 4.350 -0.005 0.000 0.269 218 E C -1.897 174.626 176.600 -0.129 0.000 0.937 218 E CA -2.354 54.004 56.400 -0.071 0.000 0.793 218 E CB 1.473 31.158 29.700 -0.025 0.000 1.314 218 E HN 0.187 nan 8.360 nan 0.000 0.447 219 P HA -0.237 nan 4.420 nan 0.000 0.217 219 P C 1.163 178.409 177.300 -0.090 0.000 1.151 219 P CA 1.670 64.665 63.100 -0.175 0.000 0.849 219 P CB 0.147 31.774 31.700 -0.122 0.000 0.787 220 S N -3.488 112.185 115.700 -0.045 0.000 2.524 220 S HA 0.158 4.624 4.470 -0.005 0.000 0.216 220 S C 0.673 175.275 174.600 0.003 0.000 0.987 220 S CA -0.060 58.132 58.200 -0.014 0.000 0.909 220 S CB -0.198 63.000 63.200 -0.004 0.000 0.781 220 S HN -0.100 nan 8.310 nan 0.000 0.521 221 S N 0.094 115.796 115.700 0.004 0.000 2.736 221 S HA 0.704 5.171 4.470 -0.005 0.000 0.285 221 S C 0.378 175.004 174.600 0.043 0.000 1.163 221 S CA -0.589 57.627 58.200 0.025 0.000 1.025 221 S CB 1.672 64.886 63.200 0.024 0.000 1.030 221 S HN 0.466 nan 8.310 nan 0.000 0.486 222 G N 1.484 110.324 108.800 0.067 0.000 2.451 222 G HA2 0.121 4.078 3.960 -0.005 0.000 0.188 222 G HA3 0.121 4.078 3.960 -0.005 0.000 0.188 222 G C 1.128 176.073 174.900 0.076 0.000 1.512 222 G CA -0.038 45.121 45.100 0.099 0.000 0.679 222 G HN 0.548 nan 8.290 nan 0.000 0.640 223 S N 0.672 116.413 115.700 0.068 0.000 2.399 223 S HA -0.036 4.431 4.470 -0.005 0.000 0.231 223 S C 0.860 175.492 174.600 0.053 0.000 1.022 223 S CA 1.094 59.324 58.200 0.050 0.000 0.983 223 S CB -0.088 63.138 63.200 0.044 0.000 0.803 223 S HN 0.417 nan 8.310 nan 0.000 0.480 224 D N 0.962 121.395 120.400 0.055 0.000 2.524 224 D HA 0.519 5.155 4.640 -0.005 0.000 0.222 224 D C 0.792 177.138 176.300 0.077 0.000 1.142 224 D CA -0.148 53.889 54.000 0.062 0.000 0.973 224 D CB 0.465 41.288 40.800 0.038 0.000 1.025 224 D HN 0.107 nan 8.370 nan 0.000 0.519 225 A N 2.994 125.884 122.820 0.118 0.000 1.972 225 A HA -0.057 4.260 4.320 -0.005 0.000 0.219 225 A C 2.130 179.810 177.584 0.160 0.000 1.169 225 A CA 1.527 53.635 52.037 0.118 0.000 0.635 225 A CB -0.386 18.658 19.000 0.072 0.000 0.810 225 A HN 0.555 nan 8.150 nan 0.000 0.446 226 A N 0.214 123.134 122.820 0.166 0.000 2.125 226 A HA 0.001 4.318 4.320 -0.005 0.000 0.219 226 A C 2.187 179.778 177.584 0.013 0.000 1.156 226 A CA 1.787 53.843 52.037 0.031 0.000 0.671 226 A CB -0.679 18.223 19.000 -0.163 0.000 0.794 226 A HN 1.003 nan 8.150 nan 0.000 0.459 227 S N -0.056 115.659 115.700 0.026 0.000 2.605 227 S HA 0.244 4.711 4.470 -0.005 0.000 0.217 227 S C 0.694 175.308 174.600 0.022 0.000 0.958 227 S CA -0.135 58.074 58.200 0.015 0.000 0.919 227 S CB -1.160 62.048 63.200 0.013 0.000 0.780 227 S HN 0.617 nan 8.310 nan 0.000 0.507 228 I N -0.758 119.832 120.570 0.034 0.000 2.892 228 I HA 0.279 4.446 4.170 -0.005 0.000 0.287 228 I C 1.168 177.302 176.117 0.028 0.000 1.205 228 I CA -0.536 60.783 61.300 0.033 0.000 1.409 228 I CB 0.507 38.534 38.000 0.044 0.000 1.367 228 I HN -0.059 nan 8.210 nan 0.000 0.597 229 R N 1.264 121.778 120.500 0.024 0.000 2.394 229 R HA 0.178 4.514 4.340 -0.005 0.000 0.220 229 R C 0.161 176.474 176.300 0.021 0.000 0.887 229 R CA -0.114 55.999 56.100 0.021 0.000 1.034 229 R CB 0.328 30.639 30.300 0.018 0.000 1.179 229 R HN 0.719 nan 8.270 nan 0.000 0.561 230 T N 1.980 116.545 114.554 0.019 0.000 2.933 230 T HA 0.037 4.384 4.350 -0.005 0.000 0.306 230 T C 0.332 175.029 174.700 -0.004 0.000 1.045 230 T CA 0.451 62.554 62.100 0.004 0.000 1.143 230 T CB 0.732 69.586 68.868 -0.024 0.000 1.003 230 T HN 0.233 nan 8.240 nan 0.000 0.540 231 S N 1.106 116.798 115.700 -0.013 0.000 2.566 231 S HA 0.821 5.288 4.470 -0.005 0.000 0.298 231 S C -0.886 173.694 174.600 -0.034 0.000 1.083 231 S CA -1.052 57.147 58.200 -0.001 0.000 0.978 231 S CB 2.203 65.414 63.200 0.018 0.000 1.073 231 S HN 0.931 nan 8.310 nan 0.000 0.491 232 A N 1.880 124.702 122.820 0.005 0.000 2.411 232 A HA 0.679 4.996 4.320 -0.005 0.000 0.285 232 A C -1.038 176.667 177.584 0.201 0.000 1.129 232 A CA -0.667 51.370 52.037 0.000 0.000 0.736 232 A CB 1.046 19.922 19.000 -0.206 0.000 1.186 232 A HN 0.888 nan 8.150 nan 0.000 0.445 233 V N 5.275 125.290 119.914 0.168 0.000 2.398 233 V HA 0.476 4.593 4.120 -0.005 0.000 0.286 233 V C -2.101 173.995 176.094 0.004 0.000 1.026 233 V CA -1.652 60.717 62.300 0.114 0.000 0.868 233 V CB 1.774 33.618 31.823 0.035 0.000 0.982 233 V HN 0.818 nan 8.190 nan 0.000 0.443 234 P HA 0.164 nan 4.420 nan 0.000 0.275 234 P C -0.152 176.876 177.300 -0.453 0.000 1.227 234 P CA -0.089 62.638 63.100 -0.622 0.000 0.781 234 P CB 0.981 32.333 31.700 -0.580 0.000 0.906 235 S N 2.779 118.089 115.700 -0.649 0.000 2.585 235 S HA 0.193 4.660 4.470 -0.005 0.000 0.273 235 S C -1.510 172.852 174.600 -0.396 0.000 1.339 235 S CA -0.756 57.063 58.200 -0.635 0.000 1.028 235 S CB -0.364 62.082 63.200 -1.256 0.000 0.906 235 S HN 0.288 nan 8.310 nan 0.000 0.528 236 P HA -0.084 nan 4.420 nan 0.000 0.216 236 P C 1.731 178.932 177.300 -0.164 0.000 1.150 236 P CA 1.346 64.343 63.100 -0.171 0.000 0.837 236 P CB -0.478 31.153 31.700 -0.115 0.000 0.786 237 C N -3.129 116.061 119.300 -0.184 0.000 2.448 237 C HA 0.411 4.868 4.460 -0.005 0.000 0.280 237 C C 2.113 177.012 174.990 -0.150 0.000 1.398 237 C CA 0.159 59.097 59.018 -0.132 0.000 1.774 237 C CB -1.603 26.084 27.740 -0.089 0.000 1.888 237 C HN 0.441 nan 8.230 nan 0.000 0.519 238 G N 0.020 108.673 108.800 -0.245 0.000 2.157 238 G HA2 -0.125 3.831 3.960 -0.005 0.000 0.248 238 G HA3 -0.125 3.831 3.960 -0.005 0.000 0.248 238 G C 0.937 175.725 174.900 -0.186 0.000 0.979 238 G CA 0.943 45.904 45.100 -0.233 0.000 0.650 238 G HN 1.070 nan 8.290 nan 0.000 0.529 239 K N -1.051 119.247 120.400 -0.171 0.000 2.361 239 K HA 0.596 4.913 4.320 -0.005 0.000 0.196 239 K C 0.692 177.349 176.600 0.095 0.000 1.039 239 K CA 1.664 57.949 56.287 -0.003 0.000 1.001 239 K CB -0.151 32.405 32.500 0.093 0.000 0.795 239 K HN 1.883 nan 8.250 nan 0.000 0.495 240 Y N -4.452 115.788 120.300 -0.099 0.000 2.656 240 Y HA 0.657 5.204 4.550 -0.005 0.000 0.334 240 Y C -1.133 174.673 175.900 -0.157 0.000 1.179 240 Y CA -2.771 55.294 58.100 -0.057 0.000 1.050 240 Y CB 0.648 39.064 38.460 -0.073 0.000 1.308 240 Y HN -0.065 nan 8.280 nan 0.000 0.456 241 Y N 0.128 120.503 120.300 0.126 0.000 2.468 241 Y HA 0.634 5.181 4.550 -0.006 0.000 0.342 241 Y C -0.213 175.728 175.900 0.068 0.000 1.021 241 Y CA -1.051 57.057 58.100 0.014 0.000 1.079 241 Y CB 2.646 41.057 38.460 -0.081 0.000 1.226 241 Y HN 0.662 nan 8.280 nan 0.000 0.460 242 T N 4.493 119.154 114.554 0.178 0.000 2.743 242 T HA 0.369 4.715 4.350 -0.005 0.000 0.292 242 T C -1.069 173.640 174.700 0.015 0.000 0.972 242 T CA -0.463 61.704 62.100 0.112 0.000 0.967 242 T CB 0.332 69.272 68.868 0.121 0.000 0.926 242 T HN 0.321 nan 8.240 nan 0.000 0.459 243 L N 4.631 125.825 121.223 -0.049 0.000 2.295 243 L HA 0.610 4.947 4.340 -0.005 0.000 0.285 243 L C -0.584 176.273 176.870 -0.022 0.000 1.035 243 L CA -0.139 54.624 54.840 -0.130 0.000 0.806 243 L CB 0.837 42.719 42.059 -0.295 0.000 1.214 243 L HN 0.470 nan 8.230 nan 0.000 0.426 244 N N 3.789 122.481 118.700 -0.013 0.000 2.397 244 N HA 0.804 5.541 4.740 -0.005 0.000 0.291 244 N C -0.689 174.861 175.510 0.067 0.000 1.065 244 N CA -0.059 53.026 53.050 0.058 0.000 0.884 244 N CB 2.277 40.791 38.487 0.044 0.000 1.551 244 N HN 0.933 nan 8.380 nan 0.000 0.487 245 G N 0.030 108.921 108.800 0.151 0.000 2.327 245 G HA2 0.326 4.282 3.960 -0.005 0.000 0.291 245 G HA3 0.326 4.282 3.960 -0.005 0.000 0.291 245 G C -1.783 173.262 174.900 0.241 0.000 1.290 245 G CA -0.469 44.720 45.100 0.147 0.000 0.857 245 G HN 0.619 nan 8.290 nan 0.000 0.520 246 S N -0.569 115.232 115.700 0.169 0.000 2.546 246 S HA 0.857 5.324 4.470 -0.005 0.000 0.274 246 S C -1.255 173.353 174.600 0.013 0.000 1.121 246 S CA -0.860 57.399 58.200 0.099 0.000 0.887 246 S CB 2.694 65.981 63.200 0.143 0.000 1.094 246 S HN 0.673 nan 8.310 nan 0.000 0.474 247 K N 1.021 121.371 120.400 -0.084 0.000 2.328 247 K HA 0.667 4.983 4.320 -0.005 0.000 0.246 247 K C -1.440 175.048 176.600 -0.186 0.000 0.955 247 K CA -0.721 55.529 56.287 -0.061 0.000 0.817 247 K CB 2.021 34.564 32.500 0.073 0.000 1.208 247 K HN 0.673 nan 8.250 nan 0.000 0.432 248 L N 1.407 122.531 121.223 -0.165 0.000 2.365 248 L HA 0.492 4.829 4.340 -0.005 0.000 0.273 248 L C -0.902 175.907 176.870 -0.102 0.000 1.000 248 L CA 0.213 54.862 54.840 -0.319 0.000 0.819 248 L CB 0.865 42.569 42.059 -0.591 0.000 1.284 248 L HN 0.640 nan 8.230 nan 0.000 0.418 249 W N 5.112 126.424 121.300 0.020 0.000 5.361 249 W HA -0.209 4.447 4.660 -0.006 0.000 0.385 249 W C -0.689 175.874 176.519 0.074 0.000 1.458 249 W CA -0.165 57.210 57.345 0.049 0.000 0.922 249 W CB -1.811 27.685 29.460 0.059 0.000 2.606 249 W HN 0.188 nan 8.180 nan 0.000 1.450 250 I N 0.793 121.503 120.570 0.232 0.000 2.337 250 I HA 0.088 4.255 4.170 -0.005 0.000 0.291 250 I C 1.277 177.509 176.117 0.191 0.000 1.046 250 I CA -0.591 60.835 61.300 0.210 0.000 1.324 250 I CB 0.471 38.580 38.000 0.182 0.000 1.409 250 I HN -0.213 nan 8.210 nan 0.000 0.494 251 S N 7.420 123.230 115.700 0.182 0.000 2.533 251 S HA 0.088 4.554 4.470 -0.005 0.000 0.282 251 S C 0.854 175.543 174.600 0.148 0.000 1.304 251 S CA -0.152 58.134 58.200 0.144 0.000 1.063 251 S CB 0.028 63.288 63.200 0.100 0.000 0.881 251 S HN 0.658 nan 8.310 nan 0.000 0.493 252 N N 0.955 119.728 118.700 0.123 0.000 2.828 252 N HA -0.164 4.573 4.740 -0.005 0.000 0.248 252 N C 1.026 176.590 175.510 0.090 0.000 1.044 252 N CA 1.087 54.204 53.050 0.112 0.000 0.851 252 N CB -1.574 37.015 38.487 0.170 0.000 1.136 252 N HN 0.774 nan 8.380 nan 0.000 0.572 253 G N 0.046 108.912 108.800 0.111 0.000 2.450 253 G HA2 -0.104 3.853 3.960 -0.005 0.000 0.220 253 G HA3 -0.104 3.853 3.960 -0.005 0.000 0.220 253 G C 1.387 176.282 174.900 -0.008 0.000 1.130 253 G CA 1.249 46.439 45.100 0.151 0.000 0.760 253 G HN 0.522 nan 8.290 nan 0.000 0.557 254 G N -0.351 108.318 108.800 -0.218 0.000 2.985 254 G HA2 0.282 4.239 3.960 -0.005 0.000 0.209 254 G HA3 0.282 4.239 3.960 -0.005 0.000 0.209 254 G C 1.378 176.014 174.900 -0.441 0.000 1.165 254 G CA 0.027 44.683 45.100 -0.739 0.000 0.776 254 G HN 0.423 nan 8.290 nan 0.000 0.541 255 L N -0.435 120.690 121.223 -0.163 0.000 2.685 255 L HA 0.389 4.726 4.340 -0.005 0.000 0.235 255 L C 1.514 178.376 176.870 -0.013 0.000 1.070 255 L CA -0.114 54.693 54.840 -0.055 0.000 0.888 255 L CB 0.217 42.283 42.059 0.010 0.000 1.203 255 L HN 0.135 nan 8.230 nan 0.000 0.499 256 A N 0.168 122.949 122.820 -0.065 0.000 2.388 256 A HA 0.180 4.496 4.320 -0.005 0.000 0.257 256 A C 0.139 177.524 177.584 -0.333 0.000 1.095 256 A CA -0.111 51.791 52.037 -0.226 0.000 0.791 256 A CB 0.291 19.003 19.000 -0.480 0.000 1.029 256 A HN 0.134 nan 8.150 nan 0.000 0.489 257 D N 0.131 120.358 120.400 -0.288 0.000 2.417 257 D HA 0.181 4.818 4.640 -0.005 0.000 0.207 257 D C -0.164 175.949 176.300 -0.312 0.000 1.075 257 D CA 0.632 54.506 54.000 -0.210 0.000 0.851 257 D CB 0.476 41.237 40.800 -0.066 0.000 0.976 257 D HN 0.331 nan 8.370 nan 0.000 0.505 258 I N 1.045 121.340 120.570 -0.458 0.000 2.498 258 I HA 0.323 4.490 4.170 -0.005 0.000 0.290 258 I C -0.853 174.967 176.117 -0.497 0.000 1.032 258 I CA -0.617 60.476 61.300 -0.344 0.000 1.073 258 I CB 1.275 39.166 38.000 -0.181 0.000 1.251 258 I HN -0.289 nan 8.210 nan 0.000 0.426 259 F N 2.881 122.835 119.950 0.006 0.000 2.507 259 F HA 0.398 4.921 4.527 -0.006 0.000 0.325 259 F C 0.631 176.406 175.800 -0.043 0.000 1.116 259 F CA -0.770 57.258 58.000 0.048 0.000 0.930 259 F CB 1.961 41.048 39.000 0.146 0.000 1.146 259 F HN 0.221 nan 8.300 nan 0.000 0.447 260 T N 3.569 118.183 114.554 0.101 0.000 2.727 260 T HA 0.500 4.847 4.350 -0.005 0.000 0.298 260 T C -0.302 174.206 174.700 -0.320 0.000 0.942 260 T CA -0.401 61.626 62.100 -0.122 0.000 0.997 260 T CB 0.522 69.349 68.868 -0.068 0.000 0.917 260 T HN 0.272 nan 8.240 nan 0.000 0.487 261 V N 4.734 124.385 119.914 -0.438 0.000 2.495 261 V HA 0.535 4.652 4.120 -0.005 0.000 0.298 261 V C -0.676 175.049 176.094 -0.616 0.000 1.031 261 V CA -1.006 61.027 62.300 -0.445 0.000 0.871 261 V CB 1.285 32.834 31.823 -0.457 0.000 0.988 261 V HN 0.750 nan 8.190 nan 0.000 0.432 262 F N 2.958 122.807 119.950 -0.170 0.000 2.427 262 F HA 0.822 5.346 4.527 -0.005 0.000 0.346 262 F C 0.473 176.232 175.800 -0.067 0.000 1.120 262 F CA -0.335 57.599 58.000 -0.108 0.000 1.033 262 F CB 1.786 40.690 39.000 -0.161 0.000 1.126 262 F HN 0.609 nan 8.300 nan 0.000 0.462 263 A N 3.049 125.952 122.820 0.138 0.000 2.515 263 A HA 0.686 5.002 4.320 -0.005 0.000 0.298 263 A C -1.099 176.551 177.584 0.110 0.000 1.059 263 A CA -1.105 50.981 52.037 0.082 0.000 0.698 263 A CB 1.508 20.508 19.000 -0.001 0.000 1.289 263 A HN 0.467 nan 8.150 nan 0.000 0.404 264 K N 1.913 122.356 120.400 0.072 0.000 2.322 264 K HA 0.464 4.781 4.320 -0.005 0.000 0.283 264 K C 0.025 176.675 176.600 0.084 0.000 1.042 264 K CA 0.269 56.597 56.287 0.068 0.000 0.958 264 K CB 0.822 33.350 32.500 0.046 0.000 0.984 264 K HN 0.918 nan 8.250 nan 0.000 0.473 265 T N -0.320 114.289 114.554 0.091 0.000 2.906 265 T HA 0.503 4.850 4.350 -0.005 0.000 0.295 265 T C -2.830 171.930 174.700 0.100 0.000 1.061 265 T CA -2.374 59.805 62.100 0.132 0.000 1.000 265 T CB 2.175 71.141 68.868 0.165 0.000 1.103 265 T HN 0.206 nan 8.240 nan 0.000 0.486 266 P HA 0.386 nan 4.420 nan 0.000 0.276 266 P C -0.919 176.426 177.300 0.075 0.000 1.235 266 P CA -0.391 62.751 63.100 0.070 0.000 0.772 266 P CB 0.924 32.657 31.700 0.055 0.000 0.871 267 V N 3.866 123.807 119.914 0.045 0.000 2.487 267 V HA 0.270 4.386 4.120 -0.005 0.000 0.298 267 V C 0.435 176.541 176.094 0.021 0.000 1.028 267 V CA -0.389 61.933 62.300 0.037 0.000 0.860 267 V CB 1.916 33.753 31.823 0.022 0.000 0.991 267 V HN 0.465 nan 8.190 nan 0.000 0.427 268 T N 3.247 117.813 114.554 0.019 0.000 2.780 268 T HA 0.176 4.523 4.350 -0.005 0.000 0.294 268 T C -0.134 174.569 174.700 0.005 0.000 0.949 268 T CA -0.011 62.095 62.100 0.009 0.000 1.074 268 T CB 0.700 69.572 68.868 0.007 0.000 0.910 268 T HN 0.855 nan 8.240 nan 0.000 0.501 269 D N 3.837 124.238 120.400 0.002 0.000 2.417 269 D HA 0.155 4.792 4.640 -0.005 0.000 0.250 269 D C -1.366 174.934 176.300 -0.000 0.000 1.166 269 D CA -1.761 52.239 54.000 -0.000 0.000 0.881 269 D CB 1.109 41.908 40.800 -0.002 0.000 1.164 269 D HN 0.126 nan 8.370 nan 0.000 0.467 270 P HA -0.094 nan 4.420 nan 0.000 0.219 270 P C 0.449 177.748 177.300 -0.001 0.000 1.146 270 P CA 1.038 64.138 63.100 0.000 0.000 0.808 270 P CB 0.229 31.930 31.700 0.001 0.000 0.779 271 A N -0.739 122.080 122.820 -0.001 0.000 1.871 271 A HA -0.033 4.284 4.320 -0.005 0.000 0.211 271 A C 2.135 179.718 177.584 -0.002 0.000 1.207 271 A CA 1.975 54.011 52.037 -0.002 0.000 0.620 271 A CB -1.372 17.627 19.000 -0.002 0.000 0.860 271 A HN 0.305 nan 8.150 nan 0.000 0.450 272 T N -5.437 109.115 114.554 -0.003 0.000 3.014 272 T HA 0.419 4.766 4.350 -0.005 0.000 0.250 272 T C 1.464 176.162 174.700 -0.003 0.000 1.060 272 T CA 1.172 63.270 62.100 -0.003 0.000 1.040 272 T CB 0.450 69.316 68.868 -0.004 0.000 0.971 272 T HN 1.719 nan 8.240 nan 0.000 0.497 273 G N 1.708 110.506 108.800 -0.003 0.000 2.179 273 G HA2 -0.101 3.856 3.960 -0.005 0.000 0.260 273 G HA3 -0.101 3.856 3.960 -0.005 0.000 0.260 273 G C 0.416 175.314 174.900 -0.003 0.000 0.977 273 G CA -0.007 45.091 45.100 -0.003 0.000 0.641 273 G HN 1.281 nan 8.290 nan 0.000 0.533 274 A N -0.060 122.758 122.820 -0.003 0.000 2.540 274 A HA 0.539 4.856 4.320 -0.005 0.000 0.239 274 A C 0.667 178.250 177.584 -0.001 0.000 1.061 274 A CA 0.799 52.835 52.037 -0.003 0.000 0.758 274 A CB 0.592 19.590 19.000 -0.004 0.000 0.991 274 A HN 1.221 nan 8.150 nan 0.000 0.502 275 V N 3.324 123.238 119.914 -0.000 0.000 2.439 275 V HA 0.496 4.612 4.120 -0.005 0.000 0.282 275 V C 0.315 176.411 176.094 0.003 0.000 1.039 275 V CA -0.509 61.793 62.300 0.003 0.000 0.913 275 V CB 1.299 33.125 31.823 0.004 0.000 0.983 275 V HN 0.832 nan 8.190 nan 0.000 0.460 276 K N 2.342 122.745 120.400 0.005 0.000 2.469 276 K HA 0.486 4.803 4.320 -0.005 0.000 0.254 276 K C -0.852 175.753 176.600 0.008 0.000 0.939 276 K CA -1.004 55.284 56.287 0.002 0.000 0.812 276 K CB 2.546 35.042 32.500 -0.006 0.000 1.301 276 K HN 0.774 nan 8.250 nan 0.000 0.433 277 E N 2.250 122.454 120.200 0.007 0.000 2.259 277 E HA 0.320 4.666 4.350 -0.005 0.000 0.281 277 E C -0.553 176.051 176.600 0.007 0.000 1.037 277 E CA -0.039 56.370 56.400 0.015 0.000 0.854 277 E CB 0.990 30.699 29.700 0.015 0.000 1.051 277 E HN 0.359 nan 8.360 nan 0.000 0.409 278 K N 1.931 122.340 120.400 0.017 0.000 2.509 278 K HA 0.506 4.823 4.320 -0.005 0.000 0.266 278 K C -0.112 176.507 176.600 0.032 0.000 0.987 278 K CA -0.878 55.416 56.287 0.011 0.000 0.868 278 K CB 1.768 34.269 32.500 0.002 0.000 1.421 278 K HN 0.315 nan 8.250 nan 0.000 0.444 279 I N 1.580 122.180 120.570 0.050 0.000 2.529 279 I HA 0.113 4.280 4.170 -0.005 0.000 0.284 279 I C -0.082 176.055 176.117 0.033 0.000 1.082 279 I CA 0.290 61.640 61.300 0.083 0.000 1.406 279 I CB 1.074 39.167 38.000 0.156 0.000 1.405 279 I HN 0.464 nan 8.210 nan 0.000 0.548 280 T N 4.945 119.490 114.554 -0.015 0.000 2.887 280 T HA 0.621 4.967 4.350 -0.005 0.000 0.288 280 T C -0.318 174.181 174.700 -0.335 0.000 1.021 280 T CA -0.572 61.382 62.100 -0.243 0.000 1.000 280 T CB 1.815 70.409 68.868 -0.458 0.000 1.034 280 T HN 0.670 nan 8.240 nan 0.000 0.467 281 A N 2.465 124.986 122.820 -0.497 0.000 2.301 281 A HA 0.844 5.161 4.320 -0.005 0.000 0.312 281 A C -1.100 176.007 177.584 -0.794 0.000 1.182 281 A CA -0.449 51.210 52.037 -0.630 0.000 0.826 281 A CB 0.085 18.803 19.000 -0.470 0.000 1.134 281 A HN 0.705 nan 8.150 nan 0.000 0.501 282 F N 0.870 120.559 119.950 -0.435 0.000 2.576 282 F HA 0.473 4.997 4.527 -0.005 0.000 0.313 282 F C -0.052 175.607 175.800 -0.235 0.000 1.078 282 F CA -0.818 57.016 58.000 -0.277 0.000 0.921 282 F CB 2.375 41.224 39.000 -0.250 0.000 1.232 282 F HN 0.266 nan 8.300 nan 0.000 0.459 283 V N 3.852 123.792 119.914 0.045 0.000 2.385 283 V HA 0.402 4.519 4.120 -0.005 0.000 0.269 283 V C -0.439 175.693 176.094 0.063 0.000 1.043 283 V CA -0.558 61.710 62.300 -0.053 0.000 0.906 283 V CB 1.016 32.701 31.823 -0.229 0.000 0.995 283 V HN 0.500 nan 8.190 nan 0.000 0.467 284 V N 5.035 124.989 119.914 0.066 0.000 2.448 284 V HA 0.399 4.516 4.120 -0.005 0.000 0.295 284 V C 0.033 176.107 176.094 -0.032 0.000 1.025 284 V CA -0.813 61.572 62.300 0.142 0.000 0.859 284 V CB 1.853 33.798 31.823 0.203 0.000 0.988 284 V HN 0.876 nan 8.190 nan 0.000 0.431 285 E N 3.182 122.990 120.200 -0.653 0.000 2.227 285 E HA 0.315 4.662 4.350 -0.005 0.000 0.282 285 E C 0.773 177.234 176.600 -0.231 0.000 1.015 285 E CA -0.495 55.551 56.400 -0.591 0.000 0.823 285 E CB 1.687 30.780 29.700 -1.011 0.000 1.081 285 E HN 0.494 nan 8.360 nan 0.000 0.396 286 R N 2.740 123.305 120.500 0.107 0.000 2.117 286 R HA -0.160 4.177 4.340 -0.005 0.000 0.243 286 R C 1.791 178.152 176.300 0.102 0.000 1.143 286 R CA 1.753 57.993 56.100 0.233 0.000 0.968 286 R CB -0.343 30.116 30.300 0.264 0.000 0.863 286 R HN 0.718 nan 8.270 nan 0.000 0.444 287 G N -0.767 108.044 108.800 0.018 0.000 2.776 287 G HA2 -0.162 3.795 3.960 -0.005 0.000 0.209 287 G HA3 -0.162 3.795 3.960 -0.005 0.000 0.209 287 G C 0.785 175.807 174.900 0.203 0.000 1.145 287 G CA -0.102 45.044 45.100 0.077 0.000 0.791 287 G HN 0.230 nan 8.290 nan 0.000 0.530 288 F N 1.240 121.255 119.950 0.107 0.000 2.365 288 F HA 0.243 4.766 4.527 -0.006 0.000 0.300 288 F C 1.809 177.636 175.800 0.046 0.000 1.090 288 F CA 0.260 58.304 58.000 0.074 0.000 1.408 288 F CB -0.718 38.333 39.000 0.085 0.000 1.060 288 F HN 0.301 nan 8.300 nan 0.000 0.534 289 G N -1.318 107.621 108.800 0.231 0.000 2.675 289 G HA2 0.382 4.339 3.960 -0.005 0.000 0.686 289 G HA3 0.382 4.339 3.960 -0.005 0.000 0.686 289 G C 0.555 175.523 174.900 0.113 0.000 1.215 289 G CA -0.393 44.785 45.100 0.130 0.000 0.777 289 G HN 1.064 nan 8.290 nan 0.000 0.638 290 G N -1.020 107.818 108.800 0.065 0.000 2.157 290 G HA2 -0.105 3.852 3.960 -0.005 0.000 0.248 290 G HA3 -0.105 3.852 3.960 -0.005 0.000 0.248 290 G C 0.367 175.277 174.900 0.017 0.000 0.979 290 G CA 0.718 45.846 45.100 0.046 0.000 0.650 290 G HN 1.594 nan 8.290 nan 0.000 0.529 291 I N 2.011 122.577 120.570 -0.006 0.000 2.354 291 I HA 0.598 4.765 4.170 -0.005 0.000 0.292 291 I C 0.658 176.723 176.117 -0.087 0.000 0.989 291 I CA -0.082 61.135 61.300 -0.139 0.000 1.188 291 I CB 1.916 39.815 38.000 -0.168 0.000 1.342 291 I HN 0.280 nan 8.210 nan 0.000 0.457 292 T N 1.603 116.093 114.554 -0.107 0.000 2.838 292 T HA 0.622 4.969 4.350 -0.005 0.000 0.292 292 T C -0.832 173.889 174.700 0.036 0.000 1.113 292 T CA -0.835 61.242 62.100 -0.040 0.000 1.008 292 T CB 2.041 70.890 68.868 -0.032 0.000 1.259 292 T HN 0.676 nan 8.240 nan 0.000 0.520 293 H N -1.286 117.839 119.070 0.091 0.000 2.946 293 H HA 0.724 5.276 4.556 -0.005 0.000 0.365 293 H C 0.004 175.436 175.328 0.173 0.000 1.197 293 H CA -1.195 54.884 56.048 0.052 0.000 1.131 293 H CB 1.367 31.137 29.762 0.014 0.000 1.849 293 H HN 1.009 nan 8.280 nan 0.000 0.555 294 G N 0.470 109.442 108.800 0.287 0.000 2.557 294 G HA2 0.422 4.379 3.960 -0.005 0.000 0.292 294 G HA3 0.422 4.379 3.960 -0.005 0.000 0.292 294 G C -2.484 172.567 174.900 0.252 0.000 1.237 294 G CA -1.438 43.824 45.100 0.269 0.000 0.978 294 G HN 0.509 nan 8.290 nan 0.000 0.498 295 P HA 0.260 nan 4.420 nan 0.000 0.274 295 P C -2.635 174.745 177.300 0.132 0.000 1.237 295 P CA -1.230 61.960 63.100 0.150 0.000 0.793 295 P CB 0.069 31.830 31.700 0.102 0.000 0.977 296 P HA 0.075 nan 4.420 nan 0.000 0.265 296 P C -0.014 177.341 177.300 0.091 0.000 1.193 296 P CA 0.483 63.633 63.100 0.083 0.000 0.765 296 P CB 0.230 31.959 31.700 0.050 0.000 0.823 297 E N 2.825 123.092 120.200 0.112 0.000 2.354 297 E HA 0.107 4.454 4.350 -0.005 0.000 0.269 297 E C 0.094 176.739 176.600 0.075 0.000 1.036 297 E CA -0.157 56.316 56.400 0.122 0.000 0.876 297 E CB 0.840 30.654 29.700 0.191 0.000 1.009 297 E HN 0.329 nan 8.360 nan 0.000 0.416 298 K N 3.170 123.607 120.400 0.063 0.000 2.234 298 K HA 0.230 4.546 4.320 -0.005 0.000 0.282 298 K C 0.322 176.931 176.600 0.015 0.000 1.039 298 K CA -0.182 56.127 56.287 0.035 0.000 0.928 298 K CB 1.042 33.562 32.500 0.034 0.000 1.039 298 K HN 0.507 nan 8.250 nan 0.000 0.470 299 K N 1.349 121.747 120.400 -0.003 0.000 2.499 299 K HA 0.273 4.590 4.320 -0.005 0.000 0.277 299 K C 0.687 177.271 176.600 -0.027 0.000 1.025 299 K CA -0.908 55.358 56.287 -0.034 0.000 0.900 299 K CB 1.119 33.579 32.500 -0.067 0.000 1.494 299 K HN 0.355 nan 8.250 nan 0.000 0.442 300 M N 0.244 119.819 119.600 -0.043 0.000 2.132 300 M HA 0.023 4.499 4.480 -0.005 0.000 0.263 300 M C 0.383 176.681 176.300 -0.003 0.000 1.065 300 M CA 2.151 57.439 55.300 -0.020 0.000 1.122 300 M CB 0.037 32.625 32.600 -0.020 0.000 1.365 300 M HN 0.854 nan 8.290 nan 0.000 0.411 301 G N -0.852 107.945 108.800 -0.005 0.000 2.870 301 G HA2 0.438 4.394 3.960 -0.005 0.000 0.299 301 G HA3 0.438 4.394 3.960 -0.005 0.000 0.299 301 G C -0.128 174.791 174.900 0.031 0.000 1.324 301 G CA -0.385 44.730 45.100 0.025 0.000 0.808 301 G HN 0.859 nan 8.290 nan 0.000 0.535 302 I N -2.145 118.470 120.570 0.074 0.000 3.906 302 I HA -0.294 3.873 4.170 -0.005 0.000 0.126 302 I C 1.073 177.230 176.117 0.066 0.000 1.081 302 I CA 1.202 62.560 61.300 0.097 0.000 2.733 302 I CB -1.275 36.806 38.000 0.135 0.000 1.518 302 I HN 0.505 nan 8.210 nan 0.000 0.341 303 K N 1.758 122.187 120.400 0.049 0.000 2.283 303 K HA 0.018 4.335 4.320 -0.005 0.000 0.202 303 K C 2.215 178.836 176.600 0.034 0.000 1.048 303 K CA 1.361 57.668 56.287 0.034 0.000 0.948 303 K CB -0.038 32.476 32.500 0.023 0.000 0.742 303 K HN 0.774 nan 8.250 nan 0.000 0.458 304 A N 1.685 124.533 122.820 0.048 0.000 2.119 304 A HA -0.060 4.257 4.320 -0.005 0.000 0.217 304 A C 1.159 178.765 177.584 0.036 0.000 1.153 304 A CA 0.643 52.705 52.037 0.041 0.000 0.692 304 A CB -0.266 18.776 19.000 0.070 0.000 0.799 304 A HN 0.310 nan 8.150 nan 0.000 0.458 305 S N 0.860 116.597 115.700 0.062 0.000 2.523 305 S HA 0.222 4.688 4.470 -0.005 0.000 0.275 305 S C -0.085 174.542 174.600 0.045 0.000 1.281 305 S CA -0.751 57.491 58.200 0.070 0.000 1.050 305 S CB 0.516 63.779 63.200 0.104 0.000 0.937 305 S HN 0.458 nan 8.310 nan 0.000 0.492 306 N N 2.403 121.119 118.700 0.028 0.000 2.520 306 N HA 0.164 4.901 4.740 -0.005 0.000 0.273 306 N C -1.189 174.359 175.510 0.063 0.000 1.155 306 N CA 0.061 53.123 53.050 0.019 0.000 0.967 306 N CB 0.758 39.229 38.487 -0.026 0.000 1.092 306 N HN 0.719 nan 8.380 nan 0.000 0.457 307 T N 1.755 116.356 114.554 0.079 0.000 2.937 307 T HA 0.670 5.016 4.350 -0.005 0.000 0.297 307 T C -0.958 173.826 174.700 0.140 0.000 0.991 307 T CA -0.606 61.572 62.100 0.130 0.000 0.990 307 T CB 1.330 70.285 68.868 0.144 0.000 0.991 307 T HN 0.694 nan 8.240 nan 0.000 0.440 308 A N 2.662 125.561 122.820 0.131 0.000 2.572 308 A HA 0.746 5.063 4.320 -0.005 0.000 0.295 308 A C -0.723 176.875 177.584 0.023 0.000 1.072 308 A CA -0.951 51.144 52.037 0.096 0.000 0.691 308 A CB 1.244 20.290 19.000 0.076 0.000 1.291 308 A HN 0.723 nan 8.150 nan 0.000 0.404 309 E N 0.090 120.248 120.200 -0.071 0.000 2.383 309 E HA 0.416 4.763 4.350 -0.005 0.000 0.264 309 E C -0.902 175.403 176.600 -0.491 0.000 1.050 309 E CA -0.035 56.164 56.400 -0.336 0.000 0.896 309 E CB 1.198 30.630 29.700 -0.446 0.000 0.982 309 E HN 0.356 nan 8.360 nan 0.000 0.424 310 V N 4.010 123.535 119.914 -0.648 0.000 2.588 310 V HA 0.358 4.475 4.120 -0.005 0.000 0.304 310 V C -0.915 174.602 176.094 -0.961 0.000 1.042 310 V CA -0.761 61.131 62.300 -0.680 0.000 0.877 310 V CB 0.883 32.416 31.823 -0.483 0.000 0.996 310 V HN 0.461 nan 8.190 nan 0.000 0.425 311 F N 4.022 123.671 119.950 -0.502 0.000 2.458 311 F HA 0.709 5.233 4.527 -0.005 0.000 0.336 311 F C -0.456 174.976 175.800 -0.614 0.000 1.114 311 F CA -0.839 56.929 58.000 -0.388 0.000 0.987 311 F CB 1.571 40.447 39.000 -0.207 0.000 1.130 311 F HN 0.284 nan 8.300 nan 0.000 0.458 312 F N 2.252 122.234 119.950 0.053 0.000 2.403 312 F HA 0.375 4.899 4.527 -0.005 0.000 0.355 312 F C -0.415 175.392 175.800 0.013 0.000 1.119 312 F CA -0.913 57.076 58.000 -0.019 0.000 1.007 312 F CB 1.140 40.090 39.000 -0.084 0.000 1.194 312 F HN 0.333 nan 8.300 nan 0.000 0.443 313 D N 3.127 123.606 120.400 0.132 0.000 2.454 313 D HA 0.325 4.962 4.640 -0.005 0.000 0.247 313 D C 0.681 177.020 176.300 0.065 0.000 1.129 313 D CA -0.109 53.939 54.000 0.079 0.000 0.877 313 D CB 1.826 42.644 40.800 0.029 0.000 1.082 313 D HN 0.847 nan 8.370 nan 0.000 0.537 314 G N 1.832 110.670 108.800 0.063 0.000 2.295 314 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.287 314 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.287 314 G C 0.320 175.249 174.900 0.047 0.000 1.055 314 G CA -0.188 44.940 45.100 0.046 0.000 0.922 314 G HN 0.438 nan 8.290 nan 0.000 0.503 315 V N 0.663 120.620 119.914 0.072 0.000 2.455 315 V HA 0.272 4.389 4.120 -0.005 0.000 0.273 315 V C 1.252 177.362 176.094 0.026 0.000 1.045 315 V CA -0.351 62.001 62.300 0.086 0.000 0.976 315 V CB 1.279 33.205 31.823 0.171 0.000 0.993 315 V HN 0.530 nan 8.190 nan 0.000 0.475 316 R N 4.448 124.927 120.500 -0.036 0.000 2.242 316 R HA 0.424 4.760 4.340 -0.005 0.000 0.334 316 R C -1.207 174.957 176.300 -0.228 0.000 1.071 316 R CA -0.247 55.763 56.100 -0.150 0.000 0.922 316 R CB 0.722 30.800 30.300 -0.371 0.000 1.023 316 R HN 0.571 nan 8.270 nan 0.000 0.458 317 V N 8.054 127.904 119.914 -0.108 0.000 2.384 317 V HA 0.317 4.434 4.120 -0.005 0.000 0.287 317 V C -2.091 174.003 176.094 -0.001 0.000 1.020 317 V CA -2.372 59.838 62.300 -0.150 0.000 0.850 317 V CB 1.574 33.347 31.823 -0.083 0.000 0.987 317 V HN 0.800 nan 8.190 nan 0.000 0.436 318 P HA 0.061 nan 4.420 nan 0.000 0.266 318 P C 1.011 178.450 177.300 0.231 0.000 1.195 318 P CA 0.104 63.241 63.100 0.062 0.000 0.768 318 P CB 0.631 32.329 31.700 -0.003 0.000 0.838 319 S N 2.079 117.934 115.700 0.258 0.000 2.419 319 S HA -0.200 4.267 4.470 -0.005 0.000 0.233 319 S C 1.315 176.057 174.600 0.236 0.000 1.016 319 S CA 1.005 59.407 58.200 0.338 0.000 0.974 319 S CB -0.837 62.495 63.200 0.221 0.000 0.786 319 S HN 0.632 nan 8.310 nan 0.000 0.492 320 E N 1.335 121.640 120.200 0.176 0.000 2.511 320 E HA -0.016 4.331 4.350 -0.005 0.000 0.196 320 E C 0.345 177.048 176.600 0.172 0.000 1.066 320 E CA 0.514 57.002 56.400 0.146 0.000 0.871 320 E CB -0.604 29.171 29.700 0.125 0.000 0.863 320 E HN 0.555 nan 8.360 nan 0.000 0.520 321 N N 0.422 119.252 118.700 0.216 0.000 2.280 321 N HA 0.073 4.810 4.740 -0.005 0.000 0.192 321 N C -0.445 175.153 175.510 0.146 0.000 1.109 321 N CA -0.034 53.158 53.050 0.236 0.000 0.855 321 N CB 0.790 39.481 38.487 0.341 0.000 0.974 321 N HN -0.064 nan 8.380 nan 0.000 0.482 322 V N 1.576 121.517 119.914 0.046 0.000 2.599 322 V HA -0.029 4.088 4.120 -0.005 0.000 0.300 322 V C 0.097 176.088 176.094 -0.172 0.000 1.034 322 V CA -0.192 61.955 62.300 -0.255 0.000 1.115 322 V CB 0.703 32.353 31.823 -0.287 0.000 0.934 322 V HN 0.125 nan 8.190 nan 0.000 0.485 323 L N 6.279 127.342 121.223 -0.266 0.000 2.276 323 L HA 0.784 5.121 4.340 -0.005 0.000 0.286 323 L C 0.552 177.313 176.870 -0.180 0.000 1.024 323 L CA 1.537 56.292 54.840 -0.142 0.000 0.826 323 L CB 0.287 42.268 42.059 -0.129 0.000 1.211 323 L HN 1.006 nan 8.230 nan 0.000 0.422 324 G N 3.189 111.933 108.800 -0.094 0.000 2.525 324 G HA2 -0.206 3.750 3.960 -0.005 0.000 0.248 324 G HA3 -0.206 3.750 3.960 -0.005 0.000 0.248 324 G C -0.552 174.266 174.900 -0.137 0.000 1.238 324 G CA -0.124 44.894 45.100 -0.138 0.000 0.926 324 G HN 0.690 nan 8.290 nan 0.000 0.574 325 E N -1.096 119.014 120.200 -0.149 0.000 2.231 325 E HA 0.526 4.873 4.350 -0.005 0.000 0.277 325 E C 0.640 177.153 176.600 -0.146 0.000 0.999 325 E CA -0.183 56.151 56.400 -0.110 0.000 0.827 325 E CB 1.701 31.357 29.700 -0.072 0.000 1.101 325 E HN 1.098 nan 8.360 nan 0.000 0.393 326 V N 2.428 122.269 119.914 -0.121 0.000 2.584 326 V HA 0.298 4.415 4.120 -0.005 0.000 0.303 326 V C 1.702 177.749 176.094 -0.080 0.000 1.035 326 V CA 1.842 64.067 62.300 -0.125 0.000 1.172 326 V CB 0.043 31.846 31.823 -0.033 0.000 0.896 326 V HN 1.175 nan 8.190 nan 0.000 0.486 327 G N 4.274 113.021 108.800 -0.088 0.000 2.176 327 G HA2 -0.249 3.707 3.960 -0.005 0.000 0.253 327 G HA3 -0.249 3.707 3.960 -0.005 0.000 0.253 327 G C 0.726 175.608 174.900 -0.030 0.000 0.979 327 G CA 0.314 45.390 45.100 -0.040 0.000 0.641 327 G HN 0.729 nan 8.290 nan 0.000 0.530 328 S N 0.200 115.863 115.700 -0.062 0.000 2.575 328 S HA 0.405 4.872 4.470 -0.005 0.000 0.237 328 S C 2.053 176.626 174.600 -0.045 0.000 0.975 328 S CA 0.916 59.088 58.200 -0.048 0.000 0.960 328 S CB 0.448 63.594 63.200 -0.091 0.000 0.822 328 S HN 0.999 nan 8.310 nan 0.000 0.472 329 G N 0.649 109.444 108.800 -0.009 0.000 2.422 329 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.218 329 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.218 329 G C 1.063 176.049 174.900 0.144 0.000 1.140 329 G CA 0.337 45.484 45.100 0.078 0.000 0.775 329 G HN 0.554 nan 8.290 nan 0.000 0.545 330 F N 1.729 121.667 119.950 -0.021 0.000 2.134 330 F HA -0.048 4.476 4.527 -0.005 0.000 0.299 330 F C 2.858 178.611 175.800 -0.077 0.000 1.097 330 F CA 2.064 60.018 58.000 -0.077 0.000 1.264 330 F CB -0.189 38.772 39.000 -0.066 0.000 1.001 330 F HN 0.113 nan 8.300 nan 0.000 0.479 331 K N 0.048 120.501 120.400 0.088 0.000 2.057 331 K HA -0.101 4.215 4.320 -0.005 0.000 0.207 331 K C 2.055 178.665 176.600 0.016 0.000 1.049 331 K CA 1.542 57.852 56.287 0.038 0.000 0.931 331 K CB -1.143 31.425 32.500 0.113 0.000 0.714 331 K HN 0.294 nan 8.250 nan 0.000 0.440 332 V N 1.009 120.873 119.914 -0.082 0.000 2.287 332 V HA -0.205 3.912 4.120 -0.005 0.000 0.248 332 V C 2.788 178.971 176.094 0.148 0.000 1.053 332 V CA 2.213 64.454 62.300 -0.098 0.000 1.027 332 V CB -1.201 30.519 31.823 -0.172 0.000 0.646 332 V HN 0.679 nan 8.190 nan 0.000 0.447 333 A N -0.445 122.348 122.820 -0.045 0.000 1.883 333 A HA -0.236 4.081 4.320 -0.005 0.000 0.217 333 A C 2.223 179.686 177.584 -0.203 0.000 1.186 333 A CA 2.221 54.089 52.037 -0.283 0.000 0.624 333 A CB -0.486 17.932 19.000 -0.970 0.000 0.822 333 A HN 0.418 nan 8.150 nan 0.000 0.444 334 M N -0.847 118.519 119.600 -0.390 0.000 2.175 334 M HA -0.094 4.383 4.480 -0.005 0.000 0.264 334 M C 2.003 178.148 176.300 -0.260 0.000 1.063 334 M CA 1.344 56.392 55.300 -0.420 0.000 1.119 334 M CB -1.671 30.583 32.600 -0.577 0.000 1.377 334 M HN 0.503 nan 8.290 nan 0.000 0.415 335 H N -0.017 119.029 119.070 -0.039 0.000 2.353 335 H HA 0.005 4.558 4.556 -0.006 0.000 0.300 335 H C 2.272 177.644 175.328 0.074 0.000 1.090 335 H CA 1.463 57.554 56.048 0.072 0.000 1.327 335 H CB -0.212 29.728 29.762 0.297 0.000 1.383 335 H HN 0.354 nan 8.280 nan 0.000 0.508 336 I N 0.551 121.261 120.570 0.233 0.000 2.179 336 I HA -0.283 3.883 4.170 -0.005 0.000 0.242 336 I C 2.471 178.547 176.117 -0.069 0.000 1.088 336 I CA 1.013 62.382 61.300 0.114 0.000 1.357 336 I CB -0.270 37.863 38.000 0.223 0.000 1.051 336 I HN 0.104 nan 8.210 nan 0.000 0.409 337 L N 0.338 121.468 121.223 -0.155 0.000 2.093 337 L HA -0.221 4.116 4.340 -0.005 0.000 0.208 337 L C 2.345 179.127 176.870 -0.147 0.000 1.085 337 L CA 1.466 56.157 54.840 -0.250 0.000 0.755 337 L CB -0.712 41.175 42.059 -0.287 0.000 0.904 337 L HN 0.334 nan 8.230 nan 0.000 0.435 338 N N 0.421 119.059 118.700 -0.104 0.000 2.084 338 N HA -0.253 4.484 4.740 -0.005 0.000 0.190 338 N C 1.736 177.346 175.510 0.166 0.000 1.030 338 N CA 1.554 54.591 53.050 -0.021 0.000 0.849 338 N CB -0.231 38.188 38.487 -0.113 0.000 1.012 338 N HN 0.192 nan 8.380 nan 0.000 0.423 339 N N -0.217 118.588 118.700 0.176 0.000 2.166 339 N HA -0.102 4.635 4.740 -0.005 0.000 0.186 339 N C 1.551 177.193 175.510 0.220 0.000 1.019 339 N CA 1.477 54.681 53.050 0.257 0.000 0.856 339 N CB -0.506 38.071 38.487 0.149 0.000 0.993 339 N HN 0.414 nan 8.380 nan 0.000 0.426 340 G N 0.203 109.027 108.800 0.039 0.000 2.650 340 G HA2 -0.148 3.808 3.960 -0.005 0.000 0.214 340 G HA3 -0.148 3.808 3.960 -0.005 0.000 0.214 340 G C 1.753 176.565 174.900 -0.146 0.000 1.136 340 G CA 0.047 45.088 45.100 -0.097 0.000 0.789 340 G HN 0.296 nan 8.290 nan 0.000 0.536 341 R N 0.547 121.052 120.500 0.007 0.000 2.096 341 R HA -0.081 4.256 4.340 -0.005 0.000 0.235 341 R C 2.228 178.535 176.300 0.012 0.000 1.127 341 R CA 1.614 57.715 56.100 0.002 0.000 0.968 341 R CB -0.636 29.705 30.300 0.068 0.000 0.861 341 R HN 0.526 nan 8.270 nan 0.000 0.440 342 F N -1.676 118.283 119.950 0.015 0.000 2.333 342 F HA 0.138 4.662 4.527 -0.006 0.000 0.300 342 F C 1.757 177.547 175.800 -0.017 0.000 1.083 342 F CA 0.911 58.907 58.000 -0.007 0.000 1.395 342 F CB -0.962 38.001 39.000 -0.062 0.000 1.056 342 F HN -0.016 nan 8.300 nan 0.000 0.529 343 G N 1.097 109.292 108.800 -1.009 0.000 2.443 343 G HA2 -0.156 3.801 3.960 -0.005 0.000 0.219 343 G HA3 -0.156 3.801 3.960 -0.005 0.000 0.219 343 G C 1.504 176.223 174.900 -0.302 0.000 1.131 343 G CA 0.941 45.578 45.100 -0.771 0.000 0.775 343 G HN 0.320 nan 8.290 nan 0.000 0.547 344 M N 1.049 120.555 119.600 -0.155 0.000 2.077 344 M HA 0.027 4.503 4.480 -0.005 0.000 0.261 344 M C 3.095 179.406 176.300 0.018 0.000 1.070 344 M CA 1.476 56.789 55.300 0.021 0.000 1.125 344 M CB -1.037 31.630 32.600 0.111 0.000 1.339 344 M HN 0.302 nan 8.290 nan 0.000 0.409 345 A N 0.462 123.297 122.820 0.025 0.000 1.940 345 A HA -0.029 4.288 4.320 -0.005 0.000 0.219 345 A C 2.429 180.010 177.584 -0.005 0.000 1.176 345 A CA 2.093 54.157 52.037 0.045 0.000 0.631 345 A CB -0.867 18.187 19.000 0.090 0.000 0.814 345 A HN 0.505 nan 8.150 nan 0.000 0.446 346 A N -0.063 122.719 122.820 -0.063 0.000 1.877 346 A HA 0.147 4.463 4.320 -0.005 0.000 0.216 346 A C 2.545 180.067 177.584 -0.102 0.000 1.186 346 A CA 2.195 54.166 52.037 -0.110 0.000 0.620 346 A CB -1.136 17.742 19.000 -0.204 0.000 0.822 346 A HN 1.090 nan 8.150 nan 0.000 0.443 347 A N -0.285 122.460 122.820 -0.124 0.000 1.883 347 A HA -0.080 4.236 4.320 -0.005 0.000 0.217 347 A C 2.163 179.678 177.584 -0.115 0.000 1.186 347 A CA 1.625 53.589 52.037 -0.121 0.000 0.624 347 A CB -0.644 18.303 19.000 -0.088 0.000 0.822 347 A HN 0.481 nan 8.150 nan 0.000 0.444 348 L N -1.012 120.148 121.223 -0.104 0.000 2.217 348 L HA -0.107 4.230 4.340 -0.005 0.000 0.211 348 L C 3.018 179.850 176.870 -0.063 0.000 1.107 348 L CA 0.711 55.477 54.840 -0.123 0.000 0.783 348 L CB -0.540 41.455 42.059 -0.107 0.000 0.919 348 L HN 0.448 nan 8.230 nan 0.000 0.442 349 A N 0.598 123.403 122.820 -0.024 0.000 1.933 349 A HA -0.128 4.189 4.320 -0.005 0.000 0.218 349 A C 2.401 179.975 177.584 -0.016 0.000 1.175 349 A CA 1.758 53.798 52.037 0.004 0.000 0.628 349 A CB -1.085 17.941 19.000 0.043 0.000 0.814 349 A HN 0.428 nan 8.150 nan 0.000 0.444 350 G N -1.028 107.747 108.800 -0.042 0.000 2.404 350 G HA2 -0.132 3.824 3.960 -0.005 0.000 0.215 350 G HA3 -0.132 3.824 3.960 -0.005 0.000 0.215 350 G C 1.580 176.422 174.900 -0.096 0.000 1.174 350 G CA 1.614 46.674 45.100 -0.066 0.000 0.780 350 G HN 0.424 nan 8.290 nan 0.000 0.537 351 T N 1.529 116.016 114.554 -0.112 0.000 2.665 351 T HA -0.180 4.167 4.350 -0.005 0.000 0.268 351 T C 2.500 177.142 174.700 -0.096 0.000 1.035 351 T CA 1.625 63.651 62.100 -0.123 0.000 1.151 351 T CB -0.251 68.525 68.868 -0.153 0.000 0.862 351 T HN 0.187 nan 8.240 nan 0.000 0.438 352 M N 0.295 119.853 119.600 -0.070 0.000 2.159 352 M HA -0.064 4.413 4.480 -0.005 0.000 0.263 352 M C 2.572 178.849 176.300 -0.038 0.000 1.063 352 M CA 1.352 56.625 55.300 -0.045 0.000 1.110 352 M CB -0.365 32.226 32.600 -0.015 0.000 1.374 352 M HN 0.122 nan 8.290 nan 0.000 0.411 353 R N 0.463 120.941 120.500 -0.037 0.000 2.091 353 R HA -0.141 4.195 4.340 -0.005 0.000 0.238 353 R C 2.177 178.443 176.300 -0.056 0.000 1.136 353 R CA 1.853 57.932 56.100 -0.034 0.000 0.959 353 R CB -0.521 29.761 30.300 -0.030 0.000 0.856 353 R HN 0.440 nan 8.270 nan 0.000 0.437 354 G N 1.069 109.816 108.800 -0.089 0.000 2.402 354 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.216 354 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.216 354 G C 1.405 176.258 174.900 -0.077 0.000 1.162 354 G CA 0.380 45.416 45.100 -0.107 0.000 0.777 354 G HN 0.182 nan 8.290 nan 0.000 0.539 355 I N 1.021 121.548 120.570 -0.072 0.000 2.286 355 I HA -0.066 4.101 4.170 -0.005 0.000 0.248 355 I C 2.739 178.831 176.117 -0.041 0.000 1.115 355 I CA 0.866 62.130 61.300 -0.060 0.000 1.392 355 I CB -0.770 37.189 38.000 -0.069 0.000 1.065 355 I HN 0.178 nan 8.210 nan 0.000 0.418 356 I N 0.852 121.403 120.570 -0.032 0.000 2.286 356 I HA -0.247 3.919 4.170 -0.005 0.000 0.248 356 I C 2.714 178.823 176.117 -0.014 0.000 1.115 356 I CA 1.166 62.457 61.300 -0.015 0.000 1.392 356 I CB -0.363 37.634 38.000 -0.004 0.000 1.065 356 I HN 0.107 nan 8.210 nan 0.000 0.418 357 A N 0.758 123.563 122.820 -0.024 0.000 1.902 357 A HA -0.280 4.037 4.320 -0.005 0.000 0.217 357 A C 2.275 179.854 177.584 -0.009 0.000 1.181 357 A CA 2.082 54.106 52.037 -0.022 0.000 0.623 357 A CB -0.457 18.524 19.000 -0.031 0.000 0.818 357 A HN 0.272 nan 8.150 nan 0.000 0.443 358 K N 0.127 120.520 120.400 -0.011 0.000 2.026 358 K HA -0.003 4.314 4.320 -0.005 0.000 0.208 358 K C 2.009 178.630 176.600 0.035 0.000 1.048 358 K CA 1.689 57.979 56.287 0.006 0.000 0.929 358 K CB -0.543 31.949 32.500 -0.013 0.000 0.713 358 K HN 0.320 nan 8.250 nan 0.000 0.439 359 A N -0.014 122.817 122.820 0.019 0.000 1.902 359 A HA -0.086 4.230 4.320 -0.005 0.000 0.217 359 A C 2.320 179.947 177.584 0.072 0.000 1.181 359 A CA 1.768 53.830 52.037 0.042 0.000 0.623 359 A CB -0.726 18.282 19.000 0.014 0.000 0.818 359 A HN 0.138 nan 8.150 nan 0.000 0.443 360 V N 0.476 120.411 119.914 0.035 0.000 2.358 360 V HA -0.250 3.867 4.120 -0.005 0.000 0.246 360 V C 2.314 178.418 176.094 0.016 0.000 1.047 360 V CA 2.451 64.761 62.300 0.017 0.000 1.035 360 V CB -0.790 31.023 31.823 -0.017 0.000 0.658 360 V HN 0.762 nan 8.190 nan 0.000 0.452 361 D N -0.591 119.822 120.400 0.023 0.000 2.104 361 D HA -0.276 4.360 4.640 -0.005 0.000 0.194 361 D C 2.060 178.384 176.300 0.039 0.000 0.994 361 D CA 1.990 56.001 54.000 0.018 0.000 0.830 361 D CB -0.153 40.661 40.800 0.022 0.000 0.959 361 D HN 0.624 nan 8.370 nan 0.000 0.452 362 H N -0.599 118.475 119.070 0.008 0.000 2.319 362 H HA -0.036 4.517 4.556 -0.005 0.000 0.299 362 H C 1.900 177.255 175.328 0.044 0.000 1.092 362 H CA 2.296 58.358 56.048 0.023 0.000 1.302 362 H CB -0.379 29.397 29.762 0.023 0.000 1.373 362 H HN 0.203 nan 8.280 nan 0.000 0.497 363 A N -1.039 121.869 122.820 0.146 0.000 2.015 363 A HA -0.138 4.179 4.320 -0.005 0.000 0.219 363 A C 2.414 180.081 177.584 0.140 0.000 1.163 363 A CA 1.830 53.953 52.037 0.143 0.000 0.646 363 A CB -0.736 18.360 19.000 0.159 0.000 0.806 363 A HN 0.547 nan 8.150 nan 0.000 0.448 364 T N 0.329 114.915 114.554 0.052 0.000 2.857 364 T HA -0.054 4.293 4.350 -0.005 0.000 0.266 364 T C 1.506 176.239 174.700 0.054 0.000 1.048 364 T CA 1.405 63.517 62.100 0.019 0.000 1.139 364 T CB -0.191 68.623 68.868 -0.090 0.000 0.874 364 T HN 0.520 nan 8.240 nan 0.000 0.455 365 N N 0.372 119.057 118.700 -0.026 0.000 2.227 365 N HA 0.106 4.843 4.740 -0.005 0.000 0.196 365 N C 0.556 176.005 175.510 -0.101 0.000 1.142 365 N CA 0.012 53.026 53.050 -0.059 0.000 0.887 365 N CB 0.482 38.924 38.487 -0.075 0.000 1.022 365 N HN 0.118 nan 8.380 nan 0.000 0.500 366 R N 1.684 122.094 120.500 -0.151 0.000 2.202 366 R HA 0.232 4.569 4.340 -0.005 0.000 0.334 366 R C -0.798 175.484 176.300 -0.031 0.000 1.036 366 R CA 0.040 56.050 56.100 -0.149 0.000 0.878 366 R CB -0.109 30.030 30.300 -0.268 0.000 1.067 366 R HN -0.220 nan 8.270 nan 0.000 0.457 367 T N 4.549 119.094 114.554 -0.015 0.000 2.817 367 T HA 0.355 4.702 4.350 -0.005 0.000 0.293 367 T C -0.656 174.081 174.700 0.061 0.000 0.964 367 T CA -0.223 61.888 62.100 0.019 0.000 1.085 367 T CB 0.997 69.866 68.868 0.001 0.000 0.921 367 T HN 0.476 nan 8.240 nan 0.000 0.502 368 Q N 1.280 121.175 119.800 0.158 0.000 2.353 368 Q HA 0.465 4.802 4.340 -0.005 0.000 0.275 368 Q C -0.974 175.244 176.000 0.363 0.000 1.029 368 Q CA -0.707 55.193 55.803 0.161 0.000 0.848 368 Q CB 0.698 29.562 28.738 0.210 0.000 1.390 368 Q HN 0.596 nan 8.270 nan 0.000 0.401 369 F N 2.263 122.276 119.950 0.106 0.000 3.090 369 F HA -0.201 4.323 4.527 -0.005 0.000 0.282 369 F C 1.220 177.115 175.800 0.157 0.000 0.923 369 F CA 1.592 59.653 58.000 0.101 0.000 0.977 369 F CB -1.535 37.482 39.000 0.029 0.000 0.954 369 F HN 0.907 nan 8.300 nan 0.000 0.695 370 G N -0.939 107.980 108.800 0.197 0.000 2.176 370 G HA2 -0.258 3.698 3.960 -0.005 0.000 0.253 370 G HA3 -0.258 3.698 3.960 -0.005 0.000 0.253 370 G C 0.021 174.973 174.900 0.086 0.000 0.979 370 G CA 0.339 45.513 45.100 0.123 0.000 0.641 370 G HN 0.546 nan 8.290 nan 0.000 0.530 371 E N -0.358 119.903 120.200 0.100 0.000 2.393 371 E HA 0.462 4.808 4.350 -0.005 0.000 0.273 371 E C -0.547 175.971 176.600 -0.138 0.000 0.918 371 E CA -1.255 55.094 56.400 -0.086 0.000 0.773 371 E CB 1.289 30.822 29.700 -0.279 0.000 1.275 371 E HN -0.013 nan 8.360 nan 0.000 0.451 372 K N 1.931 122.193 120.400 -0.230 0.000 2.448 372 K HA 0.092 4.409 4.320 -0.005 0.000 0.278 372 K C 1.257 177.611 176.600 -0.410 0.000 1.009 372 K CA 0.215 56.370 56.287 -0.219 0.000 0.995 372 K CB 0.373 32.792 32.500 -0.134 0.000 0.917 372 K HN 0.610 nan 8.250 nan 0.000 0.481 373 I N -0.230 120.257 120.570 -0.139 0.000 2.830 373 I HA -0.201 3.966 4.170 -0.005 0.000 0.263 373 I C 1.750 177.800 176.117 -0.112 0.000 1.230 373 I CA 0.831 62.110 61.300 -0.035 0.000 1.480 373 I CB -0.555 37.601 38.000 0.260 0.000 1.095 373 I HN 0.670 nan 8.210 nan 0.000 0.455 374 H N 0.421 119.437 119.070 -0.090 0.000 2.543 374 H HA 0.015 4.567 4.556 -0.005 0.000 0.286 374 H C 1.428 176.673 175.328 -0.138 0.000 1.037 374 H CA 1.248 57.253 56.048 -0.071 0.000 1.250 374 H CB -0.901 28.829 29.762 -0.052 0.000 1.373 374 H HN 0.357 nan 8.280 nan 0.000 0.580 375 N N 0.093 118.373 118.700 -0.700 0.000 2.461 375 N HA -0.019 4.717 4.740 -0.005 0.000 0.188 375 N C -0.828 174.417 175.510 -0.441 0.000 1.134 375 N CA 0.270 52.967 53.050 -0.588 0.000 0.878 375 N CB 0.152 38.192 38.487 -0.744 0.000 0.972 375 N HN 0.228 nan 8.380 nan 0.000 0.456 376 F N -0.085 119.830 119.950 -0.059 0.000 2.420 376 F HA 0.361 4.884 4.527 -0.006 0.000 0.342 376 F C 1.808 177.599 175.800 -0.017 0.000 1.113 376 F CA -1.417 56.560 58.000 -0.040 0.000 1.059 376 F CB 0.999 39.976 39.000 -0.039 0.000 1.128 376 F HN -0.148 nan 8.300 nan 0.000 0.475 377 G N 3.090 111.997 108.800 0.178 0.000 2.469 377 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.219 377 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.219 377 G C 1.562 176.512 174.900 0.083 0.000 1.150 377 G CA 0.654 45.811 45.100 0.094 0.000 0.763 377 G HN 0.617 nan 8.290 nan 0.000 0.561 378 L N 0.263 121.535 121.223 0.082 0.000 2.042 378 L HA -0.104 4.233 4.340 -0.005 0.000 0.210 378 L C 2.832 179.746 176.870 0.073 0.000 1.076 378 L CA 0.665 55.537 54.840 0.054 0.000 0.749 378 L CB -0.447 41.626 42.059 0.023 0.000 0.893 378 L HN 0.160 nan 8.230 nan 0.000 0.432 379 I N -0.312 120.327 120.570 0.115 0.000 2.286 379 I HA -0.231 3.936 4.170 -0.005 0.000 0.245 379 I C 2.555 178.728 176.117 0.093 0.000 1.104 379 I CA 1.323 62.691 61.300 0.114 0.000 1.397 379 I CB -1.059 37.037 38.000 0.160 0.000 1.072 379 I HN 0.380 nan 8.210 nan 0.000 0.417 380 Q N 0.495 120.349 119.800 0.091 0.000 2.061 380 Q HA -0.273 4.064 4.340 -0.005 0.000 0.204 380 Q C 2.177 178.213 176.000 0.060 0.000 0.984 380 Q CA 2.063 57.910 55.803 0.073 0.000 0.846 380 Q CB -0.221 28.556 28.738 0.065 0.000 0.902 380 Q HN 0.523 nan 8.270 nan 0.000 0.421 381 E N 0.990 121.222 120.200 0.055 0.000 2.077 381 E HA -0.203 4.144 4.350 -0.005 0.000 0.193 381 E C 1.726 178.355 176.600 0.048 0.000 0.989 381 E CA 1.029 57.457 56.400 0.046 0.000 0.800 381 E CB 0.169 29.891 29.700 0.036 0.000 0.746 381 E HN 0.200 nan 8.360 nan 0.000 0.452 382 K N 0.265 120.693 120.400 0.047 0.000 2.009 382 K HA -0.170 4.146 4.320 -0.005 0.000 0.210 382 K C 2.301 178.928 176.600 0.045 0.000 1.049 382 K CA 1.593 57.905 56.287 0.041 0.000 0.929 382 K CB -0.232 32.290 32.500 0.035 0.000 0.714 382 K HN 0.200 nan 8.250 nan 0.000 0.440 383 L N 0.476 121.729 121.223 0.051 0.000 2.046 383 L HA -0.191 4.145 4.340 -0.005 0.000 0.208 383 L C 2.632 179.534 176.870 0.054 0.000 1.077 383 L CA 1.124 55.994 54.840 0.049 0.000 0.747 383 L CB -0.614 41.476 42.059 0.051 0.000 0.896 383 L HN 0.243 nan 8.230 nan 0.000 0.432 384 A N 0.157 123.011 122.820 0.058 0.000 1.902 384 A HA -0.213 4.104 4.320 -0.005 0.000 0.217 384 A C 2.393 180.024 177.584 0.078 0.000 1.181 384 A CA 1.555 53.630 52.037 0.062 0.000 0.623 384 A CB -0.480 18.553 19.000 0.055 0.000 0.818 384 A HN 0.323 nan 8.150 nan 0.000 0.443 385 R N -1.202 119.347 120.500 0.082 0.000 2.092 385 R HA -0.050 4.287 4.340 -0.005 0.000 0.231 385 R C 2.240 178.608 176.300 0.114 0.000 1.119 385 R CA 1.627 57.794 56.100 0.112 0.000 0.970 385 R CB -0.386 29.970 30.300 0.092 0.000 0.864 385 R HN 0.569 nan 8.270 nan 0.000 0.440 386 M N -0.301 119.345 119.600 0.076 0.000 2.086 386 M HA -0.158 4.319 4.480 -0.005 0.000 0.261 386 M C 2.389 178.733 176.300 0.074 0.000 1.067 386 M CA 1.387 56.724 55.300 0.061 0.000 1.116 386 M CB -0.285 32.335 32.600 0.033 0.000 1.348 386 M HN 0.038 nan 8.290 nan 0.000 0.407 387 V N 0.349 120.307 119.914 0.073 0.000 2.548 387 V HA -0.213 3.904 4.120 -0.005 0.000 0.249 387 V C 2.127 178.276 176.094 0.092 0.000 1.055 387 V CA 1.564 63.910 62.300 0.076 0.000 1.065 387 V CB -0.186 31.681 31.823 0.073 0.000 0.681 387 V HN 0.454 nan 8.190 nan 0.000 0.462 388 M N -0.883 118.781 119.600 0.107 0.000 2.117 388 M HA -0.174 4.303 4.480 -0.005 0.000 0.262 388 M C 2.091 178.467 176.300 0.127 0.000 1.065 388 M CA 1.986 57.371 55.300 0.141 0.000 1.114 388 M CB -0.388 32.375 32.600 0.272 0.000 1.361 388 M HN 0.307 nan 8.290 nan 0.000 0.408 389 L N -0.406 120.919 121.223 0.169 0.000 2.046 389 L HA -0.232 4.104 4.340 -0.005 0.000 0.208 389 L C 2.808 179.772 176.870 0.157 0.000 1.077 389 L CA 1.171 56.124 54.840 0.188 0.000 0.747 389 L CB -0.753 41.391 42.059 0.141 0.000 0.896 389 L HN 0.415 nan 8.230 nan 0.000 0.432 390 Q N -0.284 119.583 119.800 0.111 0.000 2.079 390 Q HA -0.264 4.073 4.340 -0.005 0.000 0.200 390 Q C 2.207 178.256 176.000 0.081 0.000 0.974 390 Q CA 1.902 57.757 55.803 0.087 0.000 0.840 390 Q CB -0.330 28.451 28.738 0.071 0.000 0.898 390 Q HN 0.508 nan 8.270 nan 0.000 0.430 391 Y N 0.620 120.883 120.300 -0.061 0.000 2.200 391 Y HA -0.186 4.361 4.550 -0.005 0.000 0.290 391 Y C 2.205 177.981 175.900 -0.208 0.000 1.137 391 Y CA 1.482 59.508 58.100 -0.124 0.000 1.163 391 Y CB -0.221 38.159 38.460 -0.134 0.000 0.988 391 Y HN -0.089 nan 8.280 nan 0.000 0.518 392 V N -0.477 119.292 119.914 -0.240 0.000 2.295 392 V HA -0.344 3.773 4.120 -0.005 0.000 0.246 392 V C 2.274 178.111 176.094 -0.429 0.000 1.049 392 V CA 2.484 64.451 62.300 -0.554 0.000 1.024 392 V CB -1.182 30.078 31.823 -0.940 0.000 0.648 392 V HN 0.462 nan 8.190 nan 0.000 0.447 393 T N -0.581 113.886 114.554 -0.144 0.000 2.684 393 T HA -0.267 4.080 4.350 -0.005 0.000 0.267 393 T C 1.891 176.566 174.700 -0.041 0.000 1.036 393 T CA 1.926 64.023 62.100 -0.006 0.000 1.148 393 T CB -0.268 68.695 68.868 0.157 0.000 0.863 393 T HN 0.630 nan 8.240 nan 0.000 0.436 394 E N 0.601 120.774 120.200 -0.046 0.000 2.077 394 E HA -0.132 4.214 4.350 -0.005 0.000 0.193 394 E C 2.314 178.921 176.600 0.011 0.000 0.989 394 E CA 1.224 57.638 56.400 0.024 0.000 0.800 394 E CB -0.048 29.647 29.700 -0.008 0.000 0.746 394 E HN 0.365 nan 8.360 nan 0.000 0.452 395 S N 0.336 115.895 115.700 -0.236 0.000 2.382 395 S HA -0.140 4.327 4.470 -0.005 0.000 0.228 395 S C 1.924 176.483 174.600 -0.069 0.000 1.027 395 S CA 1.257 59.314 58.200 -0.238 0.000 0.991 395 S CB -0.152 62.706 63.200 -0.570 0.000 0.823 395 S HN 0.309 nan 8.310 nan 0.000 0.469 396 M N 1.164 120.666 119.600 -0.163 0.000 2.086 396 M HA -0.111 4.365 4.480 -0.005 0.000 0.261 396 M C 2.576 178.895 176.300 0.031 0.000 1.067 396 M CA 1.516 56.757 55.300 -0.098 0.000 1.116 396 M CB -0.633 31.911 32.600 -0.094 0.000 1.348 396 M HN 0.410 nan 8.290 nan 0.000 0.407 397 A N -0.354 122.499 122.820 0.056 0.000 1.883 397 A HA -0.205 4.112 4.320 -0.005 0.000 0.217 397 A C 1.818 179.403 177.584 0.002 0.000 1.186 397 A CA 1.647 53.719 52.037 0.059 0.000 0.624 397 A CB -1.149 17.858 19.000 0.012 0.000 0.822 397 A HN 0.513 nan 8.150 nan 0.000 0.444 398 Y N -1.687 118.625 120.300 0.021 0.000 2.373 398 Y HA -0.082 4.465 4.550 -0.006 0.000 0.293 398 Y C 2.412 178.239 175.900 -0.121 0.000 1.129 398 Y CA 1.475 59.573 58.100 -0.003 0.000 1.226 398 Y CB -0.278 38.222 38.460 0.067 0.000 1.000 398 Y HN 0.400 nan 8.280 nan 0.000 0.549 399 M N -0.509 119.072 119.600 -0.031 0.000 2.099 399 M HA -0.139 4.337 4.480 -0.005 0.000 0.262 399 M C 1.926 178.113 176.300 -0.189 0.000 1.067 399 M CA 1.643 56.783 55.300 -0.266 0.000 1.124 399 M CB -0.723 31.720 32.600 -0.262 0.000 1.353 399 M HN 0.010 nan 8.290 nan 0.000 0.410 400 V N 0.315 120.164 119.914 -0.107 0.000 2.343 400 V HA -0.250 3.866 4.120 -0.005 0.000 0.247 400 V C 2.579 178.415 176.094 -0.430 0.000 1.051 400 V CA 2.001 64.198 62.300 -0.173 0.000 1.036 400 V CB -1.476 30.331 31.823 -0.027 0.000 0.654 400 V HN 0.769 nan 8.190 nan 0.000 0.451 401 S N 1.213 116.627 115.700 -0.477 0.000 2.382 401 S HA -0.178 4.289 4.470 -0.005 0.000 0.228 401 S C 2.102 176.419 174.600 -0.471 0.000 1.027 401 S CA 1.436 59.190 58.200 -0.742 0.000 0.991 401 S CB -0.588 62.220 63.200 -0.653 0.000 0.823 401 S HN 0.579 nan 8.310 nan 0.000 0.469 402 A N 2.705 125.347 122.820 -0.298 0.000 1.902 402 A HA -0.098 4.219 4.320 -0.005 0.000 0.217 402 A C 2.089 179.528 177.584 -0.242 0.000 1.181 402 A CA 1.592 53.494 52.037 -0.225 0.000 0.623 402 A CB -1.201 17.678 19.000 -0.202 0.000 0.818 402 A HN 0.737 nan 8.150 nan 0.000 0.443 403 N N -0.479 118.060 118.700 -0.268 0.000 2.069 403 N HA -0.180 4.556 4.740 -0.005 0.000 0.191 403 N C 1.868 177.205 175.510 -0.290 0.000 1.031 403 N CA 1.791 54.707 53.050 -0.223 0.000 0.852 403 N CB -0.317 38.065 38.487 -0.175 0.000 1.018 403 N HN 0.483 nan 8.380 nan 0.000 0.423 404 M N 0.665 119.960 119.600 -0.508 0.000 2.080 404 M HA -0.164 4.312 4.480 -0.005 0.000 0.260 404 M C 1.241 177.363 176.300 -0.297 0.000 1.068 404 M CA 1.350 56.323 55.300 -0.545 0.000 1.109 404 M CB -0.211 31.925 32.600 -0.774 0.000 1.342 404 M HN 0.061 nan 8.290 nan 0.000 0.405 405 D N 0.187 120.422 120.400 -0.275 0.000 2.178 405 D HA -0.135 4.501 4.640 -0.005 0.000 0.201 405 D C 1.625 177.854 176.300 -0.118 0.000 0.980 405 D CA 1.158 55.053 54.000 -0.174 0.000 0.842 405 D CB -0.197 40.511 40.800 -0.153 0.000 0.948 405 D HN 0.505 nan 8.370 nan 0.000 0.472 406 Q N -0.811 118.918 119.800 -0.118 0.000 2.320 406 Q HA 0.260 4.596 4.340 -0.005 0.000 0.201 406 Q C 0.828 176.799 176.000 -0.049 0.000 0.910 406 Q CA 0.323 56.083 55.803 -0.073 0.000 0.946 406 Q CB 0.837 29.533 28.738 -0.070 0.000 1.062 406 Q HN 0.259 nan 8.270 nan 0.000 0.503 407 G N 0.694 109.462 108.800 -0.053 0.000 2.132 407 G HA2 -0.279 3.677 3.960 -0.005 0.000 0.234 407 G HA3 -0.279 3.677 3.960 -0.005 0.000 0.234 407 G C 0.210 175.130 174.900 0.032 0.000 0.989 407 G CA -0.088 45.005 45.100 -0.012 0.000 0.676 407 G HN 0.504 nan 8.290 nan 0.000 0.522 408 A N 0.149 122.993 122.820 0.040 0.000 2.540 408 A HA 0.601 4.918 4.320 -0.005 0.000 0.239 408 A C 1.583 179.322 177.584 0.258 0.000 1.061 408 A CA 1.651 53.769 52.037 0.135 0.000 0.758 408 A CB 0.256 19.346 19.000 0.151 0.000 0.991 408 A HN 1.566 nan 8.150 nan 0.000 0.502 409 T N -1.648 113.021 114.554 0.191 0.000 3.001 409 T HA 0.177 4.523 4.350 -0.005 0.000 0.251 409 T C 0.040 174.762 174.700 0.038 0.000 1.040 409 T CA 0.648 62.830 62.100 0.137 0.000 0.985 409 T CB 0.139 69.051 68.868 0.074 0.000 1.011 409 T HN 0.522 nan 8.240 nan 0.000 0.509 410 D N 0.916 121.366 120.400 0.083 0.000 2.408 410 D HA 0.356 4.992 4.640 -0.005 0.000 0.261 410 D C -0.623 175.728 176.300 0.084 0.000 1.190 410 D CA -1.036 52.961 54.000 -0.005 0.000 0.910 410 D CB 0.468 41.283 40.800 0.024 0.000 1.097 410 D HN 0.418 nan 8.370 nan 0.000 0.522 411 F N 1.172 121.141 119.950 0.032 0.000 2.880 411 F HA 0.175 4.700 4.527 -0.003 0.000 0.328 411 F C 1.687 177.508 175.800 0.036 0.000 1.146 411 F CA -0.492 57.519 58.000 0.018 0.000 1.135 411 F CB -0.352 38.651 39.000 0.004 0.000 1.151 411 F HN 0.114 nan 8.300 nan 0.000 0.523 412 Q N 1.373 121.074 119.800 -0.166 0.000 2.119 412 Q HA -0.067 4.269 4.340 -0.005 0.000 0.201 412 Q C 1.658 177.780 176.000 0.203 0.000 0.972 412 Q CA 2.100 57.889 55.803 -0.023 0.000 0.847 412 Q CB -0.394 28.344 28.738 0.001 0.000 0.903 412 Q HN 0.615 nan 8.270 nan 0.000 0.433 413 I N 1.141 121.788 120.570 0.128 0.000 2.202 413 I HA -0.226 3.941 4.170 -0.005 0.000 0.242 413 I C 1.949 178.091 176.117 0.040 0.000 1.091 413 I CA 1.388 62.744 61.300 0.093 0.000 1.368 413 I CB -0.170 37.795 38.000 -0.058 0.000 1.058 413 I HN 0.182 nan 8.210 nan 0.000 0.410 414 E N 1.219 121.382 120.200 -0.061 0.000 2.085 414 E HA -0.200 4.147 4.350 -0.005 0.000 0.194 414 E C 2.272 178.910 176.600 0.063 0.000 0.994 414 E CA 1.537 57.807 56.400 -0.217 0.000 0.801 414 E CB -0.346 29.211 29.700 -0.239 0.000 0.743 414 E HN 0.494 nan 8.360 nan 0.000 0.453 415 A N 0.969 123.900 122.820 0.185 0.000 1.902 415 A HA -0.083 4.233 4.320 -0.005 0.000 0.217 415 A C 2.367 180.058 177.584 0.178 0.000 1.181 415 A CA 1.798 53.972 52.037 0.228 0.000 0.623 415 A CB -0.840 18.354 19.000 0.323 0.000 0.818 415 A HN 0.294 nan 8.150 nan 0.000 0.443 416 A N -0.050 122.875 122.820 0.174 0.000 1.902 416 A HA -0.073 4.244 4.320 -0.005 0.000 0.217 416 A C 2.117 179.816 177.584 0.191 0.000 1.181 416 A CA 1.477 53.620 52.037 0.176 0.000 0.623 416 A CB -0.609 18.564 19.000 0.288 0.000 0.818 416 A HN 0.492 nan 8.150 nan 0.000 0.443 417 I N 0.132 120.814 120.570 0.186 0.000 2.208 417 I HA -0.258 3.909 4.170 -0.005 0.000 0.245 417 I C 2.609 178.883 176.117 0.262 0.000 1.097 417 I CA 1.590 63.023 61.300 0.220 0.000 1.363 417 I CB -0.276 37.834 38.000 0.184 0.000 1.051 417 I HN 0.256 nan 8.210 nan 0.000 0.413 418 S N 0.384 116.225 115.700 0.235 0.000 2.382 418 S HA -0.180 4.286 4.470 -0.005 0.000 0.228 418 S C 2.012 176.747 174.600 0.226 0.000 1.027 418 S CA 1.074 59.411 58.200 0.228 0.000 0.991 418 S CB -0.200 63.119 63.200 0.200 0.000 0.823 418 S HN 0.327 nan 8.310 nan 0.000 0.469 419 K N 1.687 122.203 120.400 0.192 0.000 2.031 419 K HA 0.051 4.368 4.320 -0.005 0.000 0.205 419 K C 1.943 178.653 176.600 0.182 0.000 1.049 419 K CA 1.101 57.489 56.287 0.168 0.000 0.939 419 K CB -0.533 32.043 32.500 0.125 0.000 0.717 419 K HN 0.369 nan 8.250 nan 0.000 0.438 420 I N 0.260 120.944 120.570 0.190 0.000 2.127 420 I HA -0.286 3.881 4.170 -0.005 0.000 0.241 420 I C 2.428 178.660 176.117 0.191 0.000 1.075 420 I CA 1.411 62.816 61.300 0.175 0.000 1.334 420 I CB -0.383 37.727 38.000 0.185 0.000 1.040 420 I HN 0.057 nan 8.210 nan 0.000 0.405 421 F N 1.486 121.509 119.950 0.121 0.000 2.102 421 F HA -0.140 4.384 4.527 -0.006 0.000 0.298 421 F C 2.374 178.228 175.800 0.090 0.000 1.105 421 F CA 1.827 59.895 58.000 0.114 0.000 1.239 421 F CB -0.598 38.469 39.000 0.111 0.000 0.991 421 F HN -0.010 nan 8.300 nan 0.000 0.474 422 G N -0.686 108.322 108.800 0.347 0.000 2.402 422 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.216 422 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.216 422 G C 1.726 176.687 174.900 0.102 0.000 1.162 422 G CA 1.052 46.286 45.100 0.223 0.000 0.777 422 G HN 0.503 nan 8.290 nan 0.000 0.539 423 S N 0.770 116.540 115.700 0.116 0.000 2.368 423 S HA -0.084 4.383 4.470 -0.005 0.000 0.225 423 S C 1.988 176.636 174.600 0.080 0.000 1.030 423 S CA 1.648 59.912 58.200 0.107 0.000 0.999 423 S CB -0.378 62.917 63.200 0.160 0.000 0.844 423 S HN 0.560 nan 8.310 nan 0.000 0.459 424 E N 1.739 121.957 120.200 0.030 0.000 2.107 424 E HA 0.059 4.405 4.350 -0.005 0.000 0.191 424 E C 2.443 179.049 176.600 0.011 0.000 0.982 424 E CA 0.813 57.225 56.400 0.020 0.000 0.809 424 E CB -0.399 29.275 29.700 -0.043 0.000 0.756 424 E HN 0.689 nan 8.360 nan 0.000 0.459 425 A N 1.665 124.413 122.820 -0.120 0.000 1.877 425 A HA -0.141 4.176 4.320 -0.005 0.000 0.216 425 A C 2.419 180.003 177.584 -0.000 0.000 1.186 425 A CA 1.762 53.731 52.037 -0.114 0.000 0.620 425 A CB -0.716 18.199 19.000 -0.142 0.000 0.822 425 A HN 0.293 nan 8.150 nan 0.000 0.443 426 A N -1.343 121.491 122.820 0.023 0.000 1.933 426 A HA -0.184 4.133 4.320 -0.005 0.000 0.218 426 A C 2.105 179.713 177.584 0.040 0.000 1.175 426 A CA 1.358 53.399 52.037 0.007 0.000 0.628 426 A CB -0.930 18.043 19.000 -0.045 0.000 0.814 426 A HN 0.860 nan 8.150 nan 0.000 0.444 427 W N 1.034 122.289 121.300 -0.074 0.000 2.333 427 W HA -0.210 4.447 4.660 -0.005 0.000 0.316 427 W C 1.842 178.335 176.519 -0.043 0.000 1.215 427 W CA 2.186 59.498 57.345 -0.055 0.000 1.278 427 W CB -0.267 29.167 29.460 -0.042 0.000 1.154 427 W HN 0.326 nan 8.180 nan 0.000 0.486 428 K N -0.102 120.313 120.400 0.026 0.000 2.057 428 K HA -0.158 4.159 4.320 -0.005 0.000 0.206 428 K C 1.851 178.384 176.600 -0.111 0.000 1.050 428 K CA 1.648 57.897 56.287 -0.063 0.000 0.935 428 K CB -0.608 31.909 32.500 0.028 0.000 0.715 428 K HN 0.009 nan 8.250 nan 0.000 0.439 429 V N 1.219 121.090 119.914 -0.072 0.000 2.343 429 V HA -0.240 3.877 4.120 -0.005 0.000 0.247 429 V C 2.064 178.090 176.094 -0.114 0.000 1.051 429 V CA 2.080 64.341 62.300 -0.065 0.000 1.036 429 V CB -0.521 31.283 31.823 -0.033 0.000 0.654 429 V HN 0.403 nan 8.190 nan 0.000 0.451 430 T N -0.722 113.733 114.554 -0.166 0.000 2.857 430 T HA -0.180 4.167 4.350 -0.005 0.000 0.266 430 T C 1.695 176.241 174.700 -0.257 0.000 1.048 430 T CA 1.612 63.594 62.100 -0.196 0.000 1.139 430 T CB -0.334 68.411 68.868 -0.205 0.000 0.874 430 T HN 0.590 nan 8.240 nan 0.000 0.455 431 D N 0.915 121.085 120.400 -0.384 0.000 2.123 431 D HA -0.137 4.500 4.640 -0.005 0.000 0.196 431 D C 2.123 178.302 176.300 -0.202 0.000 0.992 431 D CA 1.076 54.853 54.000 -0.372 0.000 0.833 431 D CB -0.038 40.460 40.800 -0.505 0.000 0.954 431 D HN 0.267 nan 8.370 nan 0.000 0.455 432 E N -0.729 119.380 120.200 -0.152 0.000 2.152 432 E HA -0.070 4.276 4.350 -0.005 0.000 0.192 432 E C 1.927 178.481 176.600 -0.077 0.000 0.983 432 E CA 0.500 56.847 56.400 -0.088 0.000 0.818 432 E CB -0.542 29.126 29.700 -0.053 0.000 0.758 432 E HN 0.408 nan 8.360 nan 0.000 0.467 433 C N -0.110 119.136 119.300 -0.090 0.000 2.413 433 C HA -0.109 4.348 4.460 -0.005 0.000 0.276 433 C C 2.433 177.362 174.990 -0.102 0.000 1.248 433 C CA 0.808 59.777 59.018 -0.082 0.000 1.742 433 C CB -1.119 26.571 27.740 -0.083 0.000 2.017 433 C HN 0.509 nan 8.230 nan 0.000 0.481 434 I N 0.438 120.942 120.570 -0.110 0.000 2.163 434 I HA -0.230 3.937 4.170 -0.005 0.000 0.243 434 I C 2.707 178.771 176.117 -0.089 0.000 1.085 434 I CA 1.987 63.230 61.300 -0.095 0.000 1.347 434 I CB -0.665 37.287 38.000 -0.079 0.000 1.044 434 I HN 0.397 nan 8.210 nan 0.000 0.408 435 Q N 1.194 120.947 119.800 -0.080 0.000 2.084 435 Q HA -0.153 4.184 4.340 -0.005 0.000 0.202 435 Q C 2.051 178.022 176.000 -0.048 0.000 0.978 435 Q CA 1.747 57.516 55.803 -0.058 0.000 0.844 435 Q CB -0.250 28.460 28.738 -0.048 0.000 0.898 435 Q HN 0.503 nan 8.270 nan 0.000 0.426 436 I N -0.468 120.073 120.570 -0.050 0.000 2.286 436 I HA -0.277 3.890 4.170 -0.005 0.000 0.248 436 I C 2.027 178.074 176.117 -0.117 0.000 1.115 436 I CA 1.116 62.405 61.300 -0.018 0.000 1.392 436 I CB -0.179 37.828 38.000 0.012 0.000 1.065 436 I HN 0.303 nan 8.210 nan 0.000 0.418 437 M N 0.013 119.435 119.600 -0.297 0.000 2.562 437 M HA 0.091 4.568 4.480 -0.005 0.000 0.257 437 M C 1.417 177.530 176.300 -0.313 0.000 1.099 437 M CA 0.754 55.641 55.300 -0.689 0.000 1.099 437 M CB -0.343 31.958 32.600 -0.499 0.000 1.427 437 M HN 0.481 nan 8.290 nan 0.000 0.489 438 G N 0.460 109.189 108.800 -0.119 0.000 2.552 438 G HA2 -0.302 3.654 3.960 -0.005 0.000 0.265 438 G HA3 -0.302 3.654 3.960 -0.005 0.000 0.265 438 G C 0.617 175.504 174.900 -0.021 0.000 1.234 438 G CA -0.177 44.904 45.100 -0.033 0.000 0.944 438 G HN 0.414 nan 8.290 nan 0.000 0.568 439 G N -0.956 107.849 108.800 0.007 0.000 2.442 439 G HA2 -0.036 3.921 3.960 -0.005 0.000 0.219 439 G HA3 -0.036 3.921 3.960 -0.005 0.000 0.219 439 G C 1.840 176.782 174.900 0.070 0.000 1.141 439 G CA 2.407 47.527 45.100 0.033 0.000 0.763 439 G HN 1.064 nan 8.290 nan 0.000 0.554 440 M N 1.733 121.357 119.600 0.040 0.000 2.149 440 M HA 0.046 4.523 4.480 -0.005 0.000 0.261 440 M C 2.419 178.729 176.300 0.016 0.000 1.064 440 M CA 1.814 57.135 55.300 0.034 0.000 1.102 440 M CB -0.758 31.865 32.600 0.037 0.000 1.369 440 M HN 0.114 nan 8.290 nan 0.000 0.408 441 G N -1.411 107.379 108.800 -0.016 0.000 2.470 441 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.220 441 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.220 441 G C 1.275 176.217 174.900 0.068 0.000 1.121 441 G CA 0.588 45.679 45.100 -0.016 0.000 0.766 441 G HN 0.533 nan 8.290 nan 0.000 0.553 442 F N 0.732 120.647 119.950 -0.058 0.000 2.743 442 F HA 0.416 4.940 4.527 -0.006 0.000 0.297 442 F C 1.337 177.120 175.800 -0.029 0.000 1.131 442 F CA -0.389 57.585 58.000 -0.043 0.000 1.426 442 F CB 0.091 39.071 39.000 -0.033 0.000 1.116 442 F HN -0.108 nan 8.300 nan 0.000 0.583 443 M N 0.687 120.296 119.600 0.014 0.000 2.228 443 M HA 0.074 4.551 4.480 -0.005 0.000 0.326 443 M C 1.734 177.975 176.300 -0.099 0.000 1.122 443 M CA 0.091 55.359 55.300 -0.054 0.000 1.161 443 M CB 0.973 33.577 32.600 0.006 0.000 1.437 443 M HN 0.027 nan 8.290 nan 0.000 0.465 444 K N 0.966 121.305 120.400 -0.101 0.000 2.057 444 K HA -0.148 4.169 4.320 -0.005 0.000 0.206 444 K C 1.836 178.407 176.600 -0.047 0.000 1.050 444 K CA 1.766 58.001 56.287 -0.086 0.000 0.935 444 K CB 0.166 32.620 32.500 -0.076 0.000 0.715 444 K HN 0.587 nan 8.250 nan 0.000 0.439 445 E N 0.849 121.031 120.200 -0.029 0.000 2.097 445 E HA -0.117 4.230 4.350 -0.005 0.000 0.196 445 E C -1.043 175.551 176.600 -0.009 0.000 1.000 445 E CA 1.394 57.785 56.400 -0.014 0.000 0.804 445 E CB -1.251 28.447 29.700 -0.003 0.000 0.740 445 E HN 0.527 nan 8.360 nan 0.000 0.454 446 P HA 0.124 nan 4.420 nan 0.000 0.222 446 P C 1.216 178.507 177.300 -0.015 0.000 1.147 446 P CA 1.566 64.662 63.100 -0.007 0.000 0.790 446 P CB -0.341 31.353 31.700 -0.009 0.000 0.780 447 G N -1.958 106.827 108.800 -0.024 0.000 2.205 447 G HA2 -0.311 3.645 3.960 -0.005 0.000 0.261 447 G HA3 -0.311 3.645 3.960 -0.005 0.000 0.261 447 G C 1.090 175.969 174.900 -0.035 0.000 0.980 447 G CA 0.334 45.420 45.100 -0.024 0.000 0.632 447 G HN 0.275 nan 8.290 nan 0.000 0.533 448 V N 1.543 121.430 119.914 -0.045 0.000 2.453 448 V HA -0.080 4.037 4.120 -0.005 0.000 0.247 448 V C 2.739 178.792 176.094 -0.069 0.000 1.048 448 V CA 2.914 65.178 62.300 -0.060 0.000 1.049 448 V CB -0.260 31.522 31.823 -0.068 0.000 0.672 448 V HN 0.815 nan 8.190 nan 0.000 0.457 449 E N 1.526 121.683 120.200 -0.071 0.000 2.153 449 E HA -0.279 4.068 4.350 -0.005 0.000 0.194 449 E C 2.175 178.740 176.600 -0.058 0.000 0.988 449 E CA 1.741 58.093 56.400 -0.081 0.000 0.811 449 E CB -0.579 29.045 29.700 -0.127 0.000 0.746 449 E HN 0.547 nan 8.360 nan 0.000 0.466 450 R N 0.812 121.285 120.500 -0.046 0.000 2.081 450 R HA -0.094 4.243 4.340 -0.005 0.000 0.235 450 R C 2.061 178.359 176.300 -0.003 0.000 1.131 450 R CA 1.603 57.692 56.100 -0.019 0.000 0.960 450 R CB -0.268 30.025 30.300 -0.011 0.000 0.856 450 R HN 0.227 nan 8.270 nan 0.000 0.436 451 V N 1.525 121.427 119.914 -0.019 0.000 2.343 451 V HA -0.242 3.875 4.120 -0.005 0.000 0.247 451 V C 2.338 178.424 176.094 -0.013 0.000 1.051 451 V CA 1.523 63.810 62.300 -0.021 0.000 1.036 451 V CB -0.534 31.259 31.823 -0.051 0.000 0.654 451 V HN 0.324 nan 8.190 nan 0.000 0.451 452 L N 0.135 121.330 121.223 -0.046 0.000 2.012 452 L HA -0.186 4.151 4.340 -0.005 0.000 0.210 452 L C 2.659 179.601 176.870 0.121 0.000 1.073 452 L CA 1.988 56.794 54.840 -0.057 0.000 0.748 452 L CB -0.558 41.387 42.059 -0.191 0.000 0.891 452 L HN 0.185 nan 8.230 nan 0.000 0.431 453 R N -0.566 119.984 120.500 0.083 0.000 2.091 453 R HA -0.165 4.172 4.340 -0.005 0.000 0.238 453 R C 1.921 178.295 176.300 0.124 0.000 1.136 453 R CA 1.565 57.731 56.100 0.111 0.000 0.959 453 R CB -0.610 29.718 30.300 0.048 0.000 0.856 453 R HN 0.448 nan 8.270 nan 0.000 0.437 454 D N 0.754 121.221 120.400 0.111 0.000 2.144 454 D HA -0.141 4.496 4.640 -0.005 0.000 0.199 454 D C 1.912 178.361 176.300 0.248 0.000 0.984 454 D CA 1.051 55.144 54.000 0.155 0.000 0.834 454 D CB -0.120 40.761 40.800 0.136 0.000 0.955 454 D HN 0.198 nan 8.370 nan 0.000 0.465 455 L N 0.186 121.536 121.223 0.211 0.000 2.217 455 L HA -0.078 4.259 4.340 -0.005 0.000 0.211 455 L C 2.386 179.439 176.870 0.305 0.000 1.107 455 L CA 0.352 55.332 54.840 0.234 0.000 0.783 455 L CB -0.096 42.092 42.059 0.215 0.000 0.919 455 L HN -0.082 nan 8.230 nan 0.000 0.442 456 R N 0.841 121.470 120.500 0.214 0.000 2.105 456 R HA -0.200 4.137 4.340 -0.005 0.000 0.239 456 R C 1.967 178.137 176.300 -0.217 0.000 1.135 456 R CA 1.559 57.579 56.100 -0.135 0.000 0.967 456 R CB -0.597 29.618 30.300 -0.141 0.000 0.861 456 R HN 0.230 nan 8.270 nan 0.000 0.442 457 I N -0.134 120.301 120.570 -0.225 0.000 2.676 457 I HA -0.054 4.113 4.170 -0.005 0.000 0.259 457 I C 1.096 176.768 176.117 -0.742 0.000 1.194 457 I CA 0.986 61.930 61.300 -0.593 0.000 1.473 457 I CB -0.199 37.274 38.000 -0.878 0.000 1.096 457 I HN 0.140 nan 8.210 nan 0.000 0.443 458 F N 0.332 120.030 119.950 -0.420 0.000 2.451 458 F HA -0.049 4.475 4.527 -0.006 0.000 0.299 458 F C 2.214 177.978 175.800 -0.060 0.000 1.101 458 F CA 0.685 58.612 58.000 -0.123 0.000 1.436 458 F CB -0.297 38.728 39.000 0.041 0.000 1.074 458 F HN -0.051 nan 8.300 nan 0.000 0.553 459 R N -0.423 120.070 120.500 -0.012 0.000 2.313 459 R HA 0.114 4.451 4.340 -0.005 0.000 0.199 459 R C 1.390 177.645 176.300 -0.074 0.000 0.958 459 R CA 0.628 56.696 56.100 -0.053 0.000 1.047 459 R CB 0.037 30.236 30.300 -0.169 0.000 0.955 459 R HN 0.378 nan 8.270 nan 0.000 0.481 460 I N -0.819 119.677 120.570 -0.123 0.000 3.673 460 I HA 0.106 4.273 4.170 -0.005 0.000 0.281 460 I C 0.797 176.921 176.117 0.012 0.000 1.182 460 I CA -0.230 61.006 61.300 -0.107 0.000 1.391 460 I CB 0.265 38.138 38.000 -0.211 0.000 1.383 460 I HN -0.052 nan 8.210 nan 0.000 0.456 461 F N 0.904 120.772 119.950 -0.136 0.000 2.368 461 F HA 0.401 4.924 4.527 -0.006 0.000 0.315 461 F C 0.702 176.425 175.800 -0.129 0.000 1.145 461 F CA -0.873 57.047 58.000 -0.132 0.000 1.095 461 F CB 0.546 39.446 39.000 -0.166 0.000 1.286 461 F HN 0.014 nan 8.300 nan 0.000 0.530 462 E N 0.696 120.906 120.200 0.016 0.000 2.637 462 E HA -0.161 4.186 4.350 -0.005 0.000 0.265 462 E C 0.129 176.697 176.600 -0.052 0.000 1.073 462 E CA 1.270 57.594 56.400 -0.126 0.000 0.778 462 E CB -1.611 27.973 29.700 -0.193 0.000 1.362 462 E HN 1.378 nan 8.360 nan 0.000 0.413 463 G N 0.285 109.078 108.800 -0.012 0.000 3.421 463 G HA2 -0.145 3.812 3.960 -0.005 0.000 0.686 463 G HA3 -0.145 3.812 3.960 -0.005 0.000 0.686 463 G C 0.161 175.075 174.900 0.024 0.000 1.056 463 G CA 0.150 45.241 45.100 -0.015 0.000 0.891 463 G HN 0.598 nan 8.290 nan 0.000 0.514 464 T N 0.627 115.195 114.554 0.024 0.000 2.932 464 T HA 0.260 4.607 4.350 -0.005 0.000 0.312 464 T C 1.498 176.214 174.700 0.026 0.000 1.071 464 T CA 0.395 62.506 62.100 0.018 0.000 1.128 464 T CB 0.995 69.867 68.868 0.006 0.000 0.984 464 T HN 0.422 nan 8.240 nan 0.000 0.549 465 N N 1.472 120.185 118.700 0.020 0.000 2.309 465 N HA -0.079 4.658 4.740 -0.005 0.000 0.182 465 N C 1.425 176.964 175.510 0.048 0.000 1.018 465 N CA 1.062 54.136 53.050 0.042 0.000 0.876 465 N CB -0.257 38.248 38.487 0.029 0.000 0.972 465 N HN 0.694 nan 8.380 nan 0.000 0.434 466 D N 0.649 121.066 120.400 0.027 0.000 2.097 466 D HA -0.084 4.553 4.640 -0.005 0.000 0.197 466 D C 1.794 178.122 176.300 0.046 0.000 0.984 466 D CA 0.614 54.632 54.000 0.029 0.000 0.826 466 D CB 0.043 40.847 40.800 0.006 0.000 0.973 466 D HN 0.187 nan 8.370 nan 0.000 0.460 467 I N 1.315 121.912 120.570 0.045 0.000 2.315 467 I HA -0.163 4.004 4.170 -0.005 0.000 0.248 467 I C 2.625 178.807 176.117 0.108 0.000 1.117 467 I CA 0.682 62.018 61.300 0.061 0.000 1.404 467 I CB -0.779 37.247 38.000 0.042 0.000 1.071 467 I HN 0.022 nan 8.210 nan 0.000 0.419 468 L N -0.039 121.245 121.223 0.101 0.000 2.141 468 L HA -0.163 4.174 4.340 -0.005 0.000 0.209 468 L C 2.754 179.753 176.870 0.215 0.000 1.094 468 L CA 1.032 55.970 54.840 0.163 0.000 0.763 468 L CB -0.524 41.606 42.059 0.118 0.000 0.908 468 L HN 0.185 nan 8.230 nan 0.000 0.437 469 R N 0.047 120.638 120.500 0.152 0.000 2.081 469 R HA -0.117 4.219 4.340 -0.005 0.000 0.235 469 R C 2.305 178.685 176.300 0.134 0.000 1.131 469 R CA 1.170 57.358 56.100 0.147 0.000 0.960 469 R CB -0.335 30.035 30.300 0.116 0.000 0.856 469 R HN 0.319 nan 8.270 nan 0.000 0.436 470 L N -0.361 120.929 121.223 0.112 0.000 2.046 470 L HA -0.197 4.140 4.340 -0.005 0.000 0.208 470 L C 2.342 179.265 176.870 0.087 0.000 1.077 470 L CA 1.141 56.029 54.840 0.080 0.000 0.747 470 L CB -0.516 41.576 42.059 0.056 0.000 0.896 470 L HN 0.144 nan 8.230 nan 0.000 0.432 471 F N 0.547 120.504 119.950 0.011 0.000 2.095 471 F HA -0.213 4.312 4.527 -0.003 0.000 0.298 471 F C 2.291 178.083 175.800 -0.013 0.000 1.104 471 F CA 1.648 59.644 58.000 -0.007 0.000 1.232 471 F CB -0.455 38.540 39.000 -0.008 0.000 0.987 471 F HN -0.263 nan 8.300 nan 0.000 0.475 472 V N 0.766 120.624 119.914 -0.092 0.000 2.287 472 V HA -0.345 3.772 4.120 -0.005 0.000 0.248 472 V C 2.780 178.777 176.094 -0.162 0.000 1.053 472 V CA 2.067 64.276 62.300 -0.152 0.000 1.027 472 V CB -1.641 30.261 31.823 0.131 0.000 0.646 472 V HN 0.530 nan 8.190 nan 0.000 0.447 473 A N -0.637 122.191 122.820 0.013 0.000 1.873 473 A HA -0.111 4.206 4.320 -0.005 0.000 0.215 473 A C 2.201 179.718 177.584 -0.111 0.000 1.186 473 A CA 1.700 53.806 52.037 0.116 0.000 0.616 473 A CB -0.484 18.616 19.000 0.167 0.000 0.823 473 A HN 0.495 nan 8.150 nan 0.000 0.442 474 L N -1.278 119.844 121.223 -0.168 0.000 2.109 474 L HA -0.167 4.169 4.340 -0.005 0.000 0.207 474 L C 2.828 179.495 176.870 -0.338 0.000 1.086 474 L CA 1.473 56.196 54.840 -0.194 0.000 0.760 474 L CB -0.376 41.611 42.059 -0.120 0.000 0.910 474 L HN 0.422 nan 8.230 nan 0.000 0.437 475 Q N 0.420 119.897 119.800 -0.538 0.000 2.079 475 Q HA -0.121 4.216 4.340 -0.005 0.000 0.200 475 Q C 2.112 177.738 176.000 -0.623 0.000 0.974 475 Q CA 1.896 57.339 55.803 -0.601 0.000 0.840 475 Q CB -0.555 27.614 28.738 -0.947 0.000 0.898 475 Q HN 0.391 nan 8.270 nan 0.000 0.430 476 G N -0.825 107.394 108.800 -0.969 0.000 2.422 476 G HA2 -0.247 3.709 3.960 -0.005 0.000 0.218 476 G HA3 -0.247 3.709 3.960 -0.005 0.000 0.218 476 G C 1.510 175.782 174.900 -1.045 0.000 1.146 476 G CA 0.968 45.037 45.100 -1.719 0.000 0.769 476 G HN 0.482 nan 8.290 nan 0.000 0.547 477 C N 0.127 119.069 119.300 -0.597 0.000 2.448 477 C HA 0.182 4.639 4.460 -0.005 0.000 0.280 477 C C 2.703 177.606 174.990 -0.145 0.000 1.398 477 C CA 0.749 59.665 59.018 -0.171 0.000 1.774 477 C CB -0.788 26.913 27.740 -0.066 0.000 1.888 477 C HN 0.577 nan 8.230 nan 0.000 0.519 478 M N 1.065 120.544 119.600 -0.203 0.000 2.065 478 M HA -0.187 4.290 4.480 -0.005 0.000 0.259 478 M C 1.655 177.902 176.300 -0.089 0.000 1.069 478 M CA 2.088 57.309 55.300 -0.132 0.000 1.110 478 M CB -0.306 32.207 32.600 -0.145 0.000 1.328 478 M HN 0.247 nan 8.290 nan 0.000 0.405 479 D N -0.061 120.282 120.400 -0.095 0.000 2.149 479 D HA -0.140 4.497 4.640 -0.005 0.000 0.201 479 D C 1.847 178.130 176.300 -0.028 0.000 0.972 479 D CA 1.072 55.040 54.000 -0.053 0.000 0.835 479 D CB -0.283 40.489 40.800 -0.047 0.000 0.966 479 D HN 0.209 nan 8.370 nan 0.000 0.476 480 K N 0.928 121.317 120.400 -0.019 0.000 2.057 480 K HA -0.054 4.263 4.320 -0.005 0.000 0.207 480 K C 1.973 178.570 176.600 -0.004 0.000 1.049 480 K CA 1.648 57.938 56.287 0.005 0.000 0.931 480 K CB -0.851 31.670 32.500 0.036 0.000 0.714 480 K HN 0.122 nan 8.250 nan 0.000 0.440 481 G N 0.770 109.561 108.800 -0.014 0.000 2.422 481 G HA2 -0.312 3.644 3.960 -0.005 0.000 0.218 481 G HA3 -0.312 3.644 3.960 -0.005 0.000 0.218 481 G C 1.561 176.453 174.900 -0.013 0.000 1.146 481 G CA 1.113 46.206 45.100 -0.013 0.000 0.769 481 G HN 0.445 nan 8.290 nan 0.000 0.547 482 K N 0.471 120.860 120.400 -0.018 0.000 2.026 482 K HA -0.089 4.228 4.320 -0.005 0.000 0.208 482 K C 2.369 178.963 176.600 -0.010 0.000 1.048 482 K CA 1.497 57.775 56.287 -0.015 0.000 0.929 482 K CB -0.197 32.292 32.500 -0.019 0.000 0.713 482 K HN 0.407 nan 8.250 nan 0.000 0.439 483 E N 0.683 120.878 120.200 -0.008 0.000 2.038 483 E HA -0.213 4.134 4.350 -0.005 0.000 0.195 483 E C 2.139 178.736 176.600 -0.004 0.000 1.000 483 E CA 1.552 57.949 56.400 -0.004 0.000 0.803 483 E CB -0.154 29.546 29.700 -0.001 0.000 0.750 483 E HN 0.293 nan 8.360 nan 0.000 0.448 484 L N 0.672 121.893 121.223 -0.004 0.000 2.079 484 L HA -0.204 4.132 4.340 -0.005 0.000 0.210 484 L C 2.562 179.429 176.870 -0.006 0.000 1.081 484 L CA 0.869 55.706 54.840 -0.005 0.000 0.752 484 L CB -0.278 41.778 42.059 -0.005 0.000 0.896 484 L HN 0.056 nan 8.230 nan 0.000 0.433 485 S N -0.172 115.525 115.700 -0.006 0.000 2.402 485 S HA -0.090 4.377 4.470 -0.005 0.000 0.229 485 S C 1.944 176.540 174.600 -0.006 0.000 1.021 485 S CA 1.059 59.255 58.200 -0.007 0.000 0.974 485 S CB -0.373 62.823 63.200 -0.007 0.000 0.800 485 S HN 0.611 nan 8.310 nan 0.000 0.484 486 G N 1.186 109.983 108.800 -0.006 0.000 2.559 486 G HA2 -0.062 3.895 3.960 -0.005 0.000 0.216 486 G HA3 -0.062 3.895 3.960 -0.005 0.000 0.216 486 G C 1.187 176.084 174.900 -0.005 0.000 1.126 486 G CA 0.278 45.375 45.100 -0.005 0.000 0.778 486 G HN 0.429 nan 8.290 nan 0.000 0.543 487 L N 0.132 121.351 121.223 -0.006 0.000 2.109 487 L HA 0.104 4.441 4.340 -0.005 0.000 0.207 487 L C 2.375 179.240 176.870 -0.007 0.000 1.086 487 L CA 1.040 55.876 54.840 -0.006 0.000 0.760 487 L CB -0.152 41.903 42.059 -0.007 0.000 0.910 487 L HN 0.294 nan 8.230 nan 0.000 0.437 488 G N -1.273 107.522 108.800 -0.008 0.000 3.959 488 G HA2 0.180 4.137 3.960 -0.005 0.000 0.298 488 G HA3 0.180 4.137 3.960 -0.005 0.000 0.298 488 G C 1.029 175.924 174.900 -0.008 0.000 1.211 488 G CA 0.427 45.521 45.100 -0.009 0.000 1.001 488 G HN 0.346 nan 8.290 nan 0.000 0.561 489 S N -0.142 115.554 115.700 -0.007 0.000 2.452 489 S HA 0.455 4.921 4.470 -0.005 0.000 0.225 489 S C 1.492 176.089 174.600 -0.005 0.000 1.057 489 S CA 0.551 58.748 58.200 -0.005 0.000 0.949 489 S CB 0.076 63.274 63.200 -0.004 0.000 0.836 489 S HN 0.582 nan 8.310 nan 0.000 0.518 490 A N 3.013 125.831 122.820 -0.004 0.000 2.511 490 A HA 0.513 4.830 4.320 -0.005 0.000 0.242 490 A C 0.341 177.922 177.584 -0.005 0.000 1.069 490 A CA -0.657 51.378 52.037 -0.003 0.000 0.763 490 A CB -0.502 18.497 19.000 -0.003 0.000 1.001 490 A HN 0.778 nan 8.150 nan 0.000 0.498 491 L N -0.008 121.214 121.223 -0.002 0.000 2.467 491 L HA 0.600 4.936 4.340 -0.005 0.000 0.270 491 L C 0.480 177.343 176.870 -0.011 0.000 1.205 491 L CA 0.127 54.964 54.840 -0.004 0.000 0.828 491 L CB -0.271 41.791 42.059 0.004 0.000 1.101 491 L HN 0.719 nan 8.230 nan 0.000 0.479 492 K N 1.713 122.099 120.400 -0.023 0.000 2.258 492 K HA 0.354 4.671 4.320 -0.005 0.000 0.284 492 K C -0.279 176.289 176.600 -0.054 0.000 1.051 492 K CA -0.407 55.855 56.287 -0.041 0.000 0.923 492 K CB 0.300 32.765 32.500 -0.058 0.000 1.046 492 K HN 0.830 nan 8.250 nan 0.000 0.474 493 N N 4.200 122.870 118.700 -0.049 0.000 2.500 493 N HA 0.223 4.960 4.740 -0.005 0.000 0.236 493 N C -1.598 173.821 175.510 -0.150 0.000 1.022 493 N CA -2.341 50.679 53.050 -0.049 0.000 0.935 493 N CB 1.644 40.145 38.487 0.024 0.000 1.147 493 N HN 0.457 nan 8.380 nan 0.000 0.512 494 P HA 0.061 nan 4.420 nan 0.000 0.237 494 P C 0.046 177.040 177.300 -0.510 0.000 1.178 494 P CA 0.537 63.322 63.100 -0.524 0.000 0.766 494 P CB 0.022 31.252 31.700 -0.784 0.000 0.876 495 F N 0.362 120.312 119.950 -0.001 0.000 2.639 495 F HA 0.529 5.053 4.527 -0.005 0.000 0.300 495 F C 1.526 177.326 175.800 -0.001 0.000 1.109 495 F CA 0.202 58.202 58.000 -0.001 0.000 1.335 495 F CB 0.034 39.033 39.000 -0.001 0.000 1.014 495 F HN 0.015 nan 8.300 nan 0.000 0.537 518 G N 1.981 110.790 108.800 0.016 0.000 2.179 518 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.260 518 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.260 518 G C -0.045 174.865 174.900 0.016 0.000 0.977 518 G CA 0.356 45.465 45.100 0.014 0.000 0.641 518 G HN 0.769 nan 8.290 nan 0.000 0.533 519 L N 0.926 122.162 121.223 0.022 0.000 2.397 519 L HA 0.634 4.971 4.340 -0.005 0.000 0.271 519 L C 0.693 177.577 176.870 0.023 0.000 1.148 519 L CA 0.312 55.169 54.840 0.028 0.000 0.825 519 L CB 1.620 43.703 42.059 0.041 0.000 1.117 519 L HN 0.252 nan 8.230 nan 0.000 0.456 520 S N 2.193 117.902 115.700 0.016 0.000 2.537 520 S HA 0.459 4.926 4.470 -0.005 0.000 0.271 520 S C -0.119 174.466 174.600 -0.026 0.000 1.148 520 S CA -0.682 57.518 58.200 0.000 0.000 0.868 520 S CB 1.294 64.489 63.200 -0.008 0.000 1.115 520 S HN 0.566 nan 8.310 nan 0.000 0.461 521 L N 2.543 123.738 121.223 -0.047 0.000 2.653 521 L HA 0.332 4.669 4.340 -0.005 0.000 0.231 521 L C 1.105 177.889 176.870 -0.143 0.000 1.153 521 L CA -0.084 54.675 54.840 -0.136 0.000 0.933 521 L CB 0.367 42.334 42.059 -0.153 0.000 1.175 521 L HN 0.655 nan 8.230 nan 0.000 0.473 522 S N 0.194 115.845 115.700 -0.082 0.000 2.563 522 S HA 0.234 4.700 4.470 -0.005 0.000 0.294 522 S C 1.400 175.946 174.600 -0.089 0.000 1.279 522 S CA 0.936 59.093 58.200 -0.073 0.000 1.069 522 S CB 0.456 63.629 63.200 -0.045 0.000 0.828 522 S HN 0.681 nan 8.310 nan 0.000 0.497 523 G N 3.449 112.195 108.800 -0.089 0.000 2.253 523 G HA2 -0.220 3.736 3.960 -0.005 0.000 0.251 523 G HA3 -0.220 3.736 3.960 -0.005 0.000 0.251 523 G C 0.596 175.434 174.900 -0.104 0.000 0.998 523 G CA 0.533 45.584 45.100 -0.081 0.000 0.621 523 G HN 0.657 nan 8.290 nan 0.000 0.524 524 L N 0.329 121.436 121.223 -0.193 0.000 2.433 524 L HA 0.338 4.675 4.340 -0.005 0.000 0.200 524 L C 1.829 178.542 176.870 -0.261 0.000 1.059 524 L CA 0.771 55.418 54.840 -0.322 0.000 0.835 524 L CB -0.185 41.445 42.059 -0.714 0.000 1.076 524 L HN 0.339 nan 8.230 nan 0.000 0.481 525 V N -2.245 117.518 119.914 -0.251 0.000 2.732 525 V HA 0.189 4.305 4.120 -0.005 0.000 0.297 525 V C 0.352 176.481 176.094 0.058 0.000 1.060 525 V CA -0.734 61.567 62.300 0.000 0.000 1.038 525 V CB 0.535 32.370 31.823 0.021 0.000 1.003 525 V HN 0.164 nan 8.190 nan 0.000 0.481 526 H N 5.145 124.246 119.070 0.051 0.000 2.815 526 H HA 0.187 4.740 4.556 -0.006 0.000 0.350 526 H C -1.886 173.455 175.328 0.022 0.000 1.080 526 H CA -0.986 55.084 56.048 0.037 0.000 1.433 526 H CB 1.890 31.680 29.762 0.047 0.000 1.432 526 H HN 0.510 nan 8.280 nan 0.000 0.592 527 P HA -0.150 nan 4.420 nan 0.000 0.217 527 P C 0.866 178.214 177.300 0.081 0.000 1.148 527 P CA 1.506 64.548 63.100 -0.096 0.000 0.828 527 P CB 0.184 31.770 31.700 -0.190 0.000 0.783 528 E N -1.060 119.323 120.200 0.306 0.000 2.338 528 E HA -0.056 4.290 4.350 -0.005 0.000 0.197 528 E C 1.147 177.831 176.600 0.140 0.000 1.007 528 E CA 0.556 57.087 56.400 0.218 0.000 0.849 528 E CB -0.317 29.513 29.700 0.217 0.000 0.774 528 E HN 0.318 nan 8.360 nan 0.000 0.506 529 L N 0.606 121.923 121.223 0.157 0.000 2.818 529 L HA 0.083 4.420 4.340 -0.005 0.000 0.243 529 L C 1.941 178.859 176.870 0.081 0.000 1.185 529 L CA -0.164 54.740 54.840 0.106 0.000 0.988 529 L CB 0.258 42.389 42.059 0.121 0.000 1.292 529 L HN 0.092 nan 8.230 nan 0.000 0.519 530 S N -0.196 115.541 115.700 0.062 0.000 2.382 530 S HA -0.260 4.206 4.470 -0.005 0.000 0.228 530 S C 2.031 176.652 174.600 0.036 0.000 1.027 530 S CA 1.051 59.272 58.200 0.035 0.000 0.991 530 S CB -0.226 62.984 63.200 0.017 0.000 0.823 530 S HN 0.505 nan 8.310 nan 0.000 0.469 531 R N 1.025 121.548 120.500 0.038 0.000 2.075 531 R HA 0.002 4.338 4.340 -0.005 0.000 0.232 531 R C 2.316 178.641 176.300 0.042 0.000 1.126 531 R CA 1.605 57.725 56.100 0.034 0.000 0.963 531 R CB -0.557 29.761 30.300 0.030 0.000 0.858 531 R HN 0.464 nan 8.270 nan 0.000 0.435 532 S N -0.306 115.426 115.700 0.053 0.000 2.402 532 S HA -0.057 4.410 4.470 -0.005 0.000 0.229 532 S C 1.779 176.426 174.600 0.077 0.000 1.021 532 S CA 1.047 59.287 58.200 0.066 0.000 0.974 532 S CB -0.192 63.055 63.200 0.078 0.000 0.800 532 S HN 0.670 nan 8.310 nan 0.000 0.484 533 G N 1.702 110.547 108.800 0.074 0.000 2.440 533 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.218 533 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.218 533 G C 1.332 176.268 174.900 0.060 0.000 1.154 533 G CA 0.614 45.756 45.100 0.071 0.000 0.767 533 G HN 0.386 nan 8.290 nan 0.000 0.552 534 E N 0.281 120.509 120.200 0.046 0.000 2.106 534 E HA -0.006 4.341 4.350 -0.005 0.000 0.192 534 E C 2.709 179.339 176.600 0.049 0.000 0.984 534 E CA 0.303 56.728 56.400 0.042 0.000 0.806 534 E CB -0.211 29.507 29.700 0.030 0.000 0.750 534 E HN 0.438 nan 8.360 nan 0.000 0.458 535 L N 0.482 121.736 121.223 0.051 0.000 2.042 535 L HA -0.198 4.139 4.340 -0.005 0.000 0.210 535 L C 2.578 179.487 176.870 0.066 0.000 1.076 535 L CA 1.215 56.084 54.840 0.049 0.000 0.749 535 L CB -0.547 41.537 42.059 0.042 0.000 0.893 535 L HN 0.073 nan 8.230 nan 0.000 0.432 536 A N -0.427 122.445 122.820 0.086 0.000 1.902 536 A HA -0.138 4.178 4.320 -0.005 0.000 0.217 536 A C 2.308 179.966 177.584 0.123 0.000 1.181 536 A CA 1.729 53.836 52.037 0.116 0.000 0.623 536 A CB -0.754 18.333 19.000 0.145 0.000 0.818 536 A HN 0.201 nan 8.150 nan 0.000 0.443 537 V N 0.247 120.224 119.914 0.106 0.000 2.358 537 V HA -0.204 3.913 4.120 -0.005 0.000 0.246 537 V C 2.689 178.832 176.094 0.082 0.000 1.047 537 V CA 1.862 64.221 62.300 0.099 0.000 1.035 537 V CB -0.792 31.075 31.823 0.073 0.000 0.658 537 V HN 0.449 nan 8.190 nan 0.000 0.452 538 R N 0.466 121.007 120.500 0.067 0.000 2.096 538 R HA -0.053 4.284 4.340 -0.005 0.000 0.235 538 R C 2.375 178.717 176.300 0.070 0.000 1.127 538 R CA 1.540 57.675 56.100 0.059 0.000 0.968 538 R CB -1.070 29.258 30.300 0.047 0.000 0.861 538 R HN 0.537 nan 8.270 nan 0.000 0.440 539 A N 1.330 124.196 122.820 0.077 0.000 1.930 539 A HA -0.103 4.214 4.320 -0.005 0.000 0.217 539 A C 2.287 179.938 177.584 0.112 0.000 1.175 539 A CA 0.946 53.033 52.037 0.084 0.000 0.627 539 A CB -0.536 18.505 19.000 0.069 0.000 0.815 539 A HN 0.280 nan 8.150 nan 0.000 0.443 540 L N -0.327 120.964 121.223 0.114 0.000 2.046 540 L HA -0.216 4.121 4.340 -0.005 0.000 0.208 540 L C 2.419 179.372 176.870 0.140 0.000 1.077 540 L CA 2.134 57.052 54.840 0.130 0.000 0.747 540 L CB -0.353 41.780 42.059 0.124 0.000 0.896 540 L HN 0.507 nan 8.230 nan 0.000 0.432 541 E N -0.656 119.603 120.200 0.100 0.000 2.077 541 E HA -0.281 4.065 4.350 -0.005 0.000 0.193 541 E C 2.185 178.829 176.600 0.073 0.000 0.989 541 E CA 1.478 57.922 56.400 0.074 0.000 0.800 541 E CB -0.126 29.607 29.700 0.055 0.000 0.746 541 E HN 0.632 nan 8.360 nan 0.000 0.452 542 Q N -0.021 119.833 119.800 0.089 0.000 2.061 542 Q HA -0.193 4.144 4.340 -0.005 0.000 0.204 542 Q C 2.012 178.072 176.000 0.100 0.000 0.984 542 Q CA 1.517 57.370 55.803 0.084 0.000 0.846 542 Q CB -0.249 28.543 28.738 0.090 0.000 0.902 542 Q HN 0.243 nan 8.270 nan 0.000 0.421 543 F N 0.934 120.869 119.950 -0.024 0.000 2.075 543 F HA -0.197 4.328 4.527 -0.003 0.000 0.297 543 F C 2.129 177.883 175.800 -0.078 0.000 1.113 543 F CA 1.505 59.466 58.000 -0.064 0.000 1.218 543 F CB -0.458 38.479 39.000 -0.106 0.000 0.984 543 F HN 0.016 nan 8.300 nan 0.000 0.472 544 A N -0.768 122.027 122.820 -0.042 0.000 1.969 544 A HA -0.131 4.186 4.320 -0.005 0.000 0.218 544 A C 2.152 179.665 177.584 -0.118 0.000 1.169 544 A CA 2.046 54.008 52.037 -0.125 0.000 0.635 544 A CB -1.387 17.617 19.000 0.007 0.000 0.810 544 A HN 0.453 nan 8.150 nan 0.000 0.445 545 T N -0.281 114.235 114.554 -0.064 0.000 2.746 545 T HA -0.125 4.222 4.350 -0.005 0.000 0.267 545 T C 1.870 176.527 174.700 -0.072 0.000 1.039 545 T CA 1.682 63.754 62.100 -0.047 0.000 1.142 545 T CB -0.384 68.475 68.868 -0.015 0.000 0.866 545 T HN 0.180 nan 8.240 nan 0.000 0.444 546 V N 1.104 120.954 119.914 -0.107 0.000 2.358 546 V HA -0.122 3.995 4.120 -0.005 0.000 0.246 546 V C 2.671 178.681 176.094 -0.140 0.000 1.047 546 V CA 1.107 63.345 62.300 -0.103 0.000 1.035 546 V CB -0.721 31.044 31.823 -0.096 0.000 0.658 546 V HN 0.298 nan 8.190 nan 0.000 0.452 547 V N 0.212 119.960 119.914 -0.276 0.000 2.282 547 V HA -0.356 3.761 4.120 -0.005 0.000 0.249 547 V C 2.478 178.525 176.094 -0.078 0.000 1.057 547 V CA 2.587 64.759 62.300 -0.213 0.000 1.032 547 V CB -0.599 31.031 31.823 -0.321 0.000 0.645 547 V HN 0.697 nan 8.190 nan 0.000 0.447 548 E N 0.051 120.208 120.200 -0.072 0.000 2.051 548 E HA -0.216 4.131 4.350 -0.005 0.000 0.192 548 E C 2.227 178.811 176.600 -0.025 0.000 0.991 548 E CA 1.359 57.739 56.400 -0.033 0.000 0.799 548 E CB -0.270 29.412 29.700 -0.029 0.000 0.748 548 E HN 0.562 nan 8.360 nan 0.000 0.449 549 A N 1.120 123.922 122.820 -0.031 0.000 1.902 549 A HA -0.163 4.154 4.320 -0.005 0.000 0.217 549 A C 2.047 179.620 177.584 -0.018 0.000 1.181 549 A CA 1.385 53.406 52.037 -0.026 0.000 0.623 549 A CB -0.289 18.696 19.000 -0.025 0.000 0.818 549 A HN 0.061 nan 8.150 nan 0.000 0.443 550 K N -0.228 120.181 120.400 0.015 0.000 2.155 550 K HA 0.102 4.419 4.320 -0.005 0.000 0.203 550 K C 1.823 178.486 176.600 0.105 0.000 1.052 550 K CA 0.736 57.081 56.287 0.096 0.000 0.948 550 K CB -0.548 32.046 32.500 0.158 0.000 0.728 550 K HN 0.540 nan 8.250 nan 0.000 0.448 551 L N 0.450 121.704 121.223 0.053 0.000 2.093 551 L HA -0.071 4.265 4.340 -0.005 0.000 0.208 551 L C 2.335 179.215 176.870 0.017 0.000 1.085 551 L CA 0.814 55.682 54.840 0.046 0.000 0.755 551 L CB -0.334 41.739 42.059 0.024 0.000 0.904 551 L HN 0.044 nan 8.230 nan 0.000 0.435 552 I N -0.090 120.473 120.570 -0.010 0.000 2.252 552 I HA -0.309 3.857 4.170 -0.005 0.000 0.245 552 I C 2.680 178.761 176.117 -0.061 0.000 1.102 552 I CA 1.323 62.606 61.300 -0.029 0.000 1.385 552 I CB -0.219 37.761 38.000 -0.033 0.000 1.064 552 I HN 0.244 nan 8.210 nan 0.000 0.414 553 K N 0.173 120.503 120.400 -0.116 0.000 2.001 553 K HA -0.181 4.136 4.320 -0.005 0.000 0.208 553 K C 2.121 178.552 176.600 -0.282 0.000 1.048 553 K CA 1.460 57.592 56.287 -0.257 0.000 0.932 553 K CB -0.011 32.227 32.500 -0.436 0.000 0.715 553 K HN 0.369 nan 8.250 nan 0.000 0.437 554 H N 0.239 119.314 119.070 0.008 0.000 2.582 554 H HA 0.151 4.703 4.556 -0.008 0.000 0.269 554 H C 0.524 175.853 175.328 0.001 0.000 0.962 554 H CA 0.537 56.590 56.048 0.009 0.000 1.230 554 H CB 0.471 30.243 29.762 0.015 0.000 1.445 554 H HN 0.168 nan 8.280 nan 0.000 0.528 555 K N 0.257 120.712 120.400 0.091 0.000 2.020 555 K HA -0.310 4.007 4.320 -0.005 0.000 0.142 555 K C 1.177 177.808 176.600 0.051 0.000 1.458 555 K CA 1.718 58.035 56.287 0.049 0.000 0.544 555 K CB -0.689 31.826 32.500 0.026 0.000 0.566 555 K HN 0.153 nan 8.250 nan 0.000 0.927 556 K N 0.911 121.328 120.400 0.028 0.000 2.362 556 K HA -0.059 4.258 4.320 -0.005 0.000 0.200 556 K C 2.054 178.662 176.600 0.014 0.000 1.046 556 K CA 1.118 57.413 56.287 0.013 0.000 0.952 556 K CB -0.210 32.292 32.500 0.002 0.000 0.753 556 K HN 0.643 nan 8.250 nan 0.000 0.466 557 G N 1.642 110.463 108.800 0.035 0.000 2.559 557 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.216 557 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.216 557 G C 1.334 176.231 174.900 -0.006 0.000 1.126 557 G CA 0.021 45.139 45.100 0.028 0.000 0.778 557 G HN 0.255 nan 8.290 nan 0.000 0.543 558 I N 0.575 121.154 120.570 0.015 0.000 2.530 558 I HA -0.163 4.004 4.170 -0.005 0.000 0.257 558 I C 2.414 178.481 176.117 -0.083 0.000 1.179 558 I CA 0.490 61.757 61.300 -0.056 0.000 1.440 558 I CB 0.186 38.196 38.000 0.018 0.000 1.087 558 I HN 0.064 nan 8.210 nan 0.000 0.440 559 V N 0.991 120.872 119.914 -0.055 0.000 2.594 559 V HA -0.284 3.833 4.120 -0.005 0.000 0.253 559 V C 1.429 177.474 176.094 -0.082 0.000 1.069 559 V CA 2.223 64.488 62.300 -0.058 0.000 1.082 559 V CB -1.015 30.784 31.823 -0.041 0.000 0.680 559 V HN 0.553 nan 8.190 nan 0.000 0.469 560 N N -0.530 118.111 118.700 -0.098 0.000 2.280 560 N HA 0.030 4.766 4.740 -0.005 0.000 0.192 560 N C 0.290 175.688 175.510 -0.186 0.000 1.109 560 N CA -0.075 52.902 53.050 -0.122 0.000 0.855 560 N CB 0.310 38.745 38.487 -0.087 0.000 0.974 560 N HN 0.319 nan 8.380 nan 0.000 0.482 561 E N 1.316 121.388 120.200 -0.213 0.000 2.122 561 E HA 0.055 4.401 4.350 -0.005 0.000 0.288 561 E C 0.385 176.829 176.600 -0.260 0.000 1.260 561 E CA 0.028 56.266 56.400 -0.269 0.000 1.344 561 E CB 0.329 29.805 29.700 -0.374 0.000 1.337 561 E HN 0.442 nan 8.360 nan 0.000 0.484 562 Q N -0.192 119.389 119.800 -0.363 0.000 2.167 562 Q HA -0.105 4.231 4.340 -0.005 0.000 0.202 562 Q C 1.131 176.967 176.000 -0.273 0.000 0.970 562 Q CA 1.122 56.734 55.803 -0.318 0.000 0.855 562 Q CB -0.062 28.459 28.738 -0.362 0.000 0.911 562 Q HN 0.368 nan 8.270 nan 0.000 0.438 563 F N 0.636 120.442 119.950 -0.239 0.000 2.134 563 F HA -0.217 4.307 4.527 -0.005 0.000 0.299 563 F C 2.158 177.837 175.800 -0.203 0.000 1.097 563 F CA 0.779 58.590 58.000 -0.316 0.000 1.264 563 F CB -0.890 37.610 39.000 -0.834 0.000 1.001 563 F HN 0.099 nan 8.300 nan 0.000 0.479 564 L N 0.232 121.439 121.223 -0.028 0.000 2.017 564 L HA -0.149 4.187 4.340 -0.005 0.000 0.208 564 L C 2.053 178.973 176.870 0.083 0.000 1.073 564 L CA 1.695 56.590 54.840 0.090 0.000 0.745 564 L CB -0.927 41.176 42.059 0.073 0.000 0.894 564 L HN 0.130 nan 8.230 nan 0.000 0.432 565 L N -0.474 120.764 121.223 0.024 0.000 2.042 565 L HA -0.227 4.110 4.340 -0.005 0.000 0.210 565 L C 2.769 179.697 176.870 0.096 0.000 1.076 565 L CA 1.684 56.556 54.840 0.054 0.000 0.749 565 L CB -0.886 41.176 42.059 0.005 0.000 0.893 565 L HN 0.513 nan 8.230 nan 0.000 0.432 566 Q N 0.903 120.750 119.800 0.078 0.000 2.096 566 Q HA -0.235 4.102 4.340 -0.005 0.000 0.204 566 Q C 2.292 178.377 176.000 0.142 0.000 0.982 566 Q CA 1.733 57.598 55.803 0.102 0.000 0.850 566 Q CB 0.003 28.791 28.738 0.083 0.000 0.901 566 Q HN 0.462 nan 8.270 nan 0.000 0.422 567 R N -0.230 120.366 120.500 0.159 0.000 2.092 567 R HA 0.006 4.343 4.340 -0.005 0.000 0.231 567 R C 2.574 179.000 176.300 0.209 0.000 1.119 567 R CA 1.004 57.215 56.100 0.184 0.000 0.970 567 R CB -0.155 30.270 30.300 0.209 0.000 0.864 567 R HN 0.262 nan 8.270 nan 0.000 0.440 568 L N -0.020 121.333 121.223 0.217 0.000 2.056 568 L HA -0.129 4.208 4.340 -0.005 0.000 0.207 568 L C 2.631 179.721 176.870 0.366 0.000 1.078 568 L CA 1.158 56.180 54.840 0.303 0.000 0.749 568 L CB -0.571 41.628 42.059 0.234 0.000 0.901 568 L HN 0.252 nan 8.230 nan 0.000 0.433 569 A N -0.058 122.929 122.820 0.279 0.000 1.908 569 A HA -0.248 4.069 4.320 -0.005 0.000 0.218 569 A C 1.917 179.627 177.584 0.210 0.000 1.181 569 A CA 2.054 54.245 52.037 0.257 0.000 0.627 569 A CB -0.536 18.586 19.000 0.203 0.000 0.818 569 A HN 0.352 nan 8.150 nan 0.000 0.445 570 D N -0.345 120.169 120.400 0.190 0.000 2.144 570 D HA -0.085 4.552 4.640 -0.005 0.000 0.199 570 D C 2.078 178.463 176.300 0.141 0.000 0.984 570 D CA 1.436 55.537 54.000 0.169 0.000 0.834 570 D CB -0.705 40.187 40.800 0.153 0.000 0.955 570 D HN 0.440 nan 8.370 nan 0.000 0.465 571 G N 0.793 109.676 108.800 0.139 0.000 2.421 571 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.216 571 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.216 571 G C 1.736 176.472 174.900 -0.273 0.000 1.171 571 G CA 1.288 46.398 45.100 0.018 0.000 0.775 571 G HN 0.395 nan 8.290 nan 0.000 0.543 572 A N 0.723 123.359 122.820 -0.308 0.000 1.902 572 A HA 0.018 4.334 4.320 -0.005 0.000 0.217 572 A C 2.411 179.994 177.584 -0.001 0.000 1.181 572 A CA 1.362 53.192 52.037 -0.344 0.000 0.623 572 A CB -0.374 18.623 19.000 -0.006 0.000 0.818 572 A HN 0.387 nan 8.150 nan 0.000 0.443 573 I N -0.297 120.350 120.570 0.129 0.000 2.179 573 I HA -0.249 3.918 4.170 -0.005 0.000 0.242 573 I C 1.987 178.270 176.117 0.276 0.000 1.088 573 I CA 1.615 63.066 61.300 0.252 0.000 1.357 573 I CB -0.386 37.802 38.000 0.313 0.000 1.051 573 I HN 0.249 nan 8.210 nan 0.000 0.409 574 D N 0.424 120.967 120.400 0.238 0.000 2.144 574 D HA -0.141 4.495 4.640 -0.005 0.000 0.200 574 D C 2.024 178.456 176.300 0.220 0.000 0.978 574 D CA 1.029 55.200 54.000 0.285 0.000 0.833 574 D CB -0.141 40.763 40.800 0.174 0.000 0.961 574 D HN 0.123 nan 8.370 nan 0.000 0.470 575 L N 0.114 121.395 121.223 0.095 0.000 2.017 575 L HA -0.185 4.152 4.340 -0.005 0.000 0.208 575 L C 2.179 179.185 176.870 0.226 0.000 1.073 575 L CA 1.559 56.464 54.840 0.109 0.000 0.745 575 L CB -0.982 41.039 42.059 -0.064 0.000 0.894 575 L HN 0.033 nan 8.230 nan 0.000 0.432 576 Y N 0.119 120.481 120.300 0.103 0.000 2.181 576 Y HA -0.171 4.377 4.550 -0.004 0.000 0.288 576 Y C 2.388 178.243 175.900 -0.074 0.000 1.146 576 Y CA 1.401 59.531 58.100 0.050 0.000 1.164 576 Y CB -0.673 37.839 38.460 0.086 0.000 0.982 576 Y HN 0.248 nan 8.280 nan 0.000 0.515 577 A N 0.234 123.014 122.820 -0.067 0.000 1.908 577 A HA -0.255 4.061 4.320 -0.005 0.000 0.218 577 A C 2.338 179.826 177.584 -0.161 0.000 1.181 577 A CA 2.214 54.080 52.037 -0.286 0.000 0.627 577 A CB -0.817 18.099 19.000 -0.140 0.000 0.818 577 A HN 0.563 nan 8.150 nan 0.000 0.445 578 M N -0.282 119.408 119.600 0.150 0.000 2.086 578 M HA -0.162 4.315 4.480 -0.005 0.000 0.261 578 M C 2.235 178.527 176.300 -0.013 0.000 1.067 578 M CA 2.092 57.507 55.300 0.190 0.000 1.116 578 M CB -0.610 32.119 32.600 0.215 0.000 1.348 578 M HN 0.478 nan 8.290 nan 0.000 0.407 579 V N -1.644 118.189 119.914 -0.135 0.000 2.548 579 V HA -0.093 4.024 4.120 -0.005 0.000 0.249 579 V C 2.203 178.036 176.094 -0.436 0.000 1.055 579 V CA 1.376 63.528 62.300 -0.246 0.000 1.065 579 V CB -1.548 29.999 31.823 -0.461 0.000 0.681 579 V HN 0.441 nan 8.190 nan 0.000 0.462 580 V N 0.919 120.499 119.914 -0.557 0.000 2.358 580 V HA -0.130 3.987 4.120 -0.005 0.000 0.246 580 V C 2.570 178.440 176.094 -0.373 0.000 1.047 580 V CA 2.355 64.325 62.300 -0.550 0.000 1.035 580 V CB -1.092 30.316 31.823 -0.691 0.000 0.658 580 V HN 0.580 nan 8.190 nan 0.000 0.452 581 V N -1.520 118.197 119.914 -0.328 0.000 2.591 581 V HA -0.029 4.088 4.120 -0.005 0.000 0.249 581 V C 2.495 178.547 176.094 -0.069 0.000 1.053 581 V CA 1.729 63.907 62.300 -0.203 0.000 1.068 581 V CB -0.966 30.785 31.823 -0.120 0.000 0.689 581 V HN 0.471 nan 8.190 nan 0.000 0.462 582 L N 1.052 122.254 121.223 -0.034 0.000 2.012 582 L HA -0.164 4.172 4.340 -0.005 0.000 0.210 582 L C 3.026 179.938 176.870 0.071 0.000 1.073 582 L CA 2.195 57.083 54.840 0.080 0.000 0.748 582 L CB -0.717 41.460 42.059 0.196 0.000 0.891 582 L HN 0.512 nan 8.230 nan 0.000 0.431 583 S N -0.342 115.243 115.700 -0.192 0.000 2.356 583 S HA -0.239 4.228 4.470 -0.005 0.000 0.223 583 S C 2.203 176.749 174.600 -0.090 0.000 1.032 583 S CA 1.445 59.444 58.200 -0.336 0.000 1.005 583 S CB -0.155 62.527 63.200 -0.864 0.000 0.867 583 S HN 0.313 nan 8.310 nan 0.000 0.449 584 R N 0.387 120.771 120.500 -0.194 0.000 2.073 584 R HA -0.021 4.316 4.340 -0.005 0.000 0.234 584 R C 2.412 178.584 176.300 -0.213 0.000 1.134 584 R CA 1.454 57.274 56.100 -0.466 0.000 0.952 584 R CB -0.705 29.114 30.300 -0.802 0.000 0.850 584 R HN 0.474 nan 8.270 nan 0.000 0.433 585 A N -0.148 122.632 122.820 -0.068 0.000 1.969 585 A HA -0.087 4.230 4.320 -0.005 0.000 0.218 585 A C 2.152 179.722 177.584 -0.023 0.000 1.169 585 A CA 1.673 53.700 52.037 -0.017 0.000 0.635 585 A CB -0.363 18.648 19.000 0.018 0.000 0.810 585 A HN 0.409 nan 8.150 nan 0.000 0.445 586 S N -0.842 114.884 115.700 0.043 0.000 2.368 586 S HA -0.154 4.313 4.470 -0.005 0.000 0.225 586 S C 2.090 176.738 174.600 0.080 0.000 1.030 586 S CA 1.365 59.632 58.200 0.113 0.000 0.999 586 S CB -0.297 63.055 63.200 0.254 0.000 0.844 586 S HN 0.683 nan 8.310 nan 0.000 0.459 587 R N 0.840 121.371 120.500 0.051 0.000 2.075 587 R HA -0.036 4.300 4.340 -0.005 0.000 0.232 587 R C 2.523 178.816 176.300 -0.013 0.000 1.126 587 R CA 1.501 57.623 56.100 0.038 0.000 0.963 587 R CB -0.481 29.833 30.300 0.024 0.000 0.858 587 R HN 0.334 nan 8.270 nan 0.000 0.435 588 S N 0.365 116.024 115.700 -0.067 0.000 2.368 588 S HA -0.090 4.377 4.470 -0.005 0.000 0.225 588 S C 1.925 176.501 174.600 -0.041 0.000 1.030 588 S CA 1.121 59.286 58.200 -0.059 0.000 0.999 588 S CB -0.143 63.008 63.200 -0.082 0.000 0.844 588 S HN 0.342 nan 8.310 nan 0.000 0.459 589 L N 0.735 121.881 121.223 -0.129 0.000 2.027 589 L HA -0.059 4.278 4.340 -0.005 0.000 0.206 589 L C 2.767 179.536 176.870 -0.168 0.000 1.074 589 L CA 1.368 56.034 54.840 -0.291 0.000 0.745 589 L CB -0.595 41.020 42.059 -0.739 0.000 0.898 589 L HN 0.267 nan 8.230 nan 0.000 0.433 590 S N -0.512 115.190 115.700 0.002 0.000 2.382 590 S HA -0.185 4.282 4.470 -0.005 0.000 0.228 590 S C 1.677 176.330 174.600 0.088 0.000 1.027 590 S CA 1.267 59.561 58.200 0.157 0.000 0.991 590 S CB -0.207 63.106 63.200 0.189 0.000 0.823 590 S HN 0.457 nan 8.310 nan 0.000 0.469 591 E N 0.112 120.347 120.200 0.058 0.000 2.489 591 E HA 0.189 4.536 4.350 -0.005 0.000 0.193 591 E C 1.052 177.687 176.600 0.057 0.000 1.057 591 E CA 0.170 56.606 56.400 0.060 0.000 0.866 591 E CB 0.013 29.750 29.700 0.061 0.000 0.916 591 E HN 0.505 nan 8.360 nan 0.000 0.500 592 G N 2.657 111.482 108.800 0.041 0.000 2.305 592 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.287 592 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.287 592 G C -0.002 174.918 174.900 0.035 0.000 1.036 592 G CA 0.441 45.556 45.100 0.025 0.000 0.887 592 G HN 0.487 nan 8.290 nan 0.000 0.505 593 H N 0.434 119.483 119.070 -0.035 0.000 2.871 593 H HA 0.103 4.656 4.556 -0.005 0.000 0.355 593 H C -0.747 174.560 175.328 -0.035 0.000 1.092 593 H CA -0.201 55.827 56.048 -0.035 0.000 1.420 593 H CB 1.066 30.802 29.762 -0.042 0.000 1.400 593 H HN 0.088 nan 8.280 nan 0.000 0.604 594 P HA -0.116 nan 4.420 nan 0.000 0.219 594 P C 1.026 178.292 177.300 -0.055 0.000 1.146 594 P CA 1.673 64.652 63.100 -0.202 0.000 0.808 594 P CB 0.058 31.588 31.700 -0.283 0.000 0.779 595 T N -4.684 109.919 114.554 0.080 0.000 3.163 595 T HA 0.454 4.801 4.350 -0.005 0.000 0.252 595 T C 1.576 176.339 174.700 0.104 0.000 1.056 595 T CA 0.275 62.444 62.100 0.114 0.000 0.947 595 T CB -0.480 68.485 68.868 0.161 0.000 1.016 595 T HN -0.039 nan 8.240 nan 0.000 0.554 596 A N 1.890 124.754 122.820 0.073 0.000 1.902 596 A HA -0.091 4.226 4.320 -0.005 0.000 0.217 596 A C 2.516 180.086 177.584 -0.023 0.000 1.181 596 A CA 0.969 53.014 52.037 0.012 0.000 0.623 596 A CB -0.481 18.509 19.000 -0.016 0.000 0.818 596 A HN 0.437 nan 8.150 nan 0.000 0.443 597 Q N -1.039 118.757 119.800 -0.007 0.000 2.167 597 Q HA -0.185 4.151 4.340 -0.005 0.000 0.202 597 Q C 1.894 177.892 176.000 -0.003 0.000 0.970 597 Q CA 1.903 57.698 55.803 -0.013 0.000 0.855 597 Q CB -0.563 28.174 28.738 -0.002 0.000 0.911 597 Q HN 0.960 nan 8.270 nan 0.000 0.438 598 H N 1.195 120.218 119.070 -0.077 0.000 2.357 598 H HA -0.042 4.511 4.556 -0.005 0.000 0.301 598 H C 1.686 176.913 175.328 -0.167 0.000 1.082 598 H CA 1.870 57.855 56.048 -0.105 0.000 1.342 598 H CB 0.263 29.965 29.762 -0.101 0.000 1.389 598 H HN 0.261 nan 8.280 nan 0.000 0.511 599 E N 0.380 120.441 120.200 -0.231 0.000 2.077 599 E HA -0.208 4.139 4.350 -0.005 0.000 0.193 599 E C 2.168 178.609 176.600 -0.265 0.000 0.989 599 E CA 1.072 57.247 56.400 -0.375 0.000 0.800 599 E CB -0.037 29.553 29.700 -0.182 0.000 0.746 599 E HN 0.457 nan 8.360 nan 0.000 0.452 600 K N 0.925 121.235 120.400 -0.149 0.000 2.074 600 K HA -0.206 4.111 4.320 -0.005 0.000 0.209 600 K C 2.207 178.747 176.600 -0.099 0.000 1.048 600 K CA 1.546 57.779 56.287 -0.091 0.000 0.926 600 K CB -0.100 32.363 32.500 -0.063 0.000 0.713 600 K HN 0.092 nan 8.250 nan 0.000 0.444 601 M N 0.668 120.180 119.600 -0.145 0.000 2.175 601 M HA -0.135 4.341 4.480 -0.005 0.000 0.264 601 M C 1.805 178.008 176.300 -0.160 0.000 1.063 601 M CA 1.310 56.531 55.300 -0.131 0.000 1.119 601 M CB 0.028 32.549 32.600 -0.131 0.000 1.377 601 M HN 0.200 nan 8.290 nan 0.000 0.415 602 L N -0.654 120.382 121.223 -0.312 0.000 2.017 602 L HA -0.289 4.047 4.340 -0.005 0.000 0.208 602 L C 2.825 179.662 176.870 -0.055 0.000 1.073 602 L CA 1.421 56.095 54.840 -0.278 0.000 0.745 602 L CB -0.995 40.697 42.059 -0.612 0.000 0.894 602 L HN 0.558 nan 8.230 nan 0.000 0.432 603 C N 0.284 119.554 119.300 -0.050 0.000 2.432 603 C HA -0.186 4.271 4.460 -0.005 0.000 0.277 603 C C 2.530 177.599 174.990 0.130 0.000 1.249 603 C CA 1.152 60.226 59.018 0.093 0.000 1.725 603 C CB -0.722 27.057 27.740 0.066 0.000 2.028 603 C HN 0.529 nan 8.230 nan 0.000 0.477 604 D N 0.058 120.493 120.400 0.058 0.000 2.123 604 D HA -0.099 4.538 4.640 -0.005 0.000 0.196 604 D C 2.348 178.681 176.300 0.056 0.000 0.992 604 D CA 2.056 56.087 54.000 0.053 0.000 0.833 604 D CB -0.618 40.195 40.800 0.021 0.000 0.954 604 D HN 0.548 nan 8.370 nan 0.000 0.455 605 T N 0.433 115.019 114.554 0.055 0.000 2.777 605 T HA -0.155 4.192 4.350 -0.005 0.000 0.266 605 T C 1.666 176.413 174.700 0.078 0.000 1.040 605 T CA 0.750 62.880 62.100 0.051 0.000 1.141 605 T CB -0.289 68.604 68.868 0.042 0.000 0.868 605 T HN 0.365 nan 8.240 nan 0.000 0.444 606 W N 1.199 122.502 121.300 0.004 0.000 2.335 606 W HA -0.223 4.433 4.660 -0.006 0.000 0.311 606 W C 2.095 178.634 176.519 0.034 0.000 1.213 606 W CA 0.865 58.229 57.345 0.032 0.000 1.274 606 W CB -0.827 28.659 29.460 0.042 0.000 1.148 606 W HN 0.235 nan 8.180 nan 0.000 0.498 607 C N 0.556 119.899 119.300 0.072 0.000 2.440 607 C HA -0.167 4.289 4.460 -0.005 0.000 0.278 607 C C 2.739 177.675 174.990 -0.090 0.000 1.295 607 C CA 0.996 60.014 59.018 -0.000 0.000 1.738 607 C CB -1.427 26.379 27.740 0.110 0.000 1.987 607 C HN 0.314 nan 8.230 nan 0.000 0.492 608 I N 0.801 121.332 120.570 -0.066 0.000 2.163 608 I HA -0.239 3.928 4.170 -0.005 0.000 0.243 608 I C 2.569 178.615 176.117 -0.118 0.000 1.085 608 I CA 1.706 62.967 61.300 -0.065 0.000 1.347 608 I CB -0.484 37.492 38.000 -0.039 0.000 1.044 608 I HN 0.473 nan 8.210 nan 0.000 0.408 609 E N 0.539 120.621 120.200 -0.197 0.000 2.170 609 E HA -0.087 4.260 4.350 -0.005 0.000 0.191 609 E C 2.333 178.754 176.600 -0.298 0.000 0.981 609 E CA 0.978 57.241 56.400 -0.228 0.000 0.830 609 E CB -0.076 29.480 29.700 -0.240 0.000 0.775 609 E HN 0.485 nan 8.360 nan 0.000 0.470 610 A N 1.818 124.353 122.820 -0.475 0.000 1.898 610 A HA -0.082 4.235 4.320 -0.005 0.000 0.216 610 A C 2.431 179.923 177.584 -0.153 0.000 1.181 610 A CA 1.592 53.395 52.037 -0.391 0.000 0.620 610 A CB -0.542 18.153 19.000 -0.509 0.000 0.819 610 A HN 0.266 nan 8.150 nan 0.000 0.442 611 A N -0.096 122.658 122.820 -0.111 0.000 1.940 611 A HA 0.117 4.434 4.320 -0.005 0.000 0.219 611 A C 2.477 180.044 177.584 -0.029 0.000 1.176 611 A CA 2.175 54.190 52.037 -0.037 0.000 0.631 611 A CB -0.942 18.048 19.000 -0.017 0.000 0.814 611 A HN 1.050 nan 8.150 nan 0.000 0.446 612 A N -0.442 122.347 122.820 -0.052 0.000 1.930 612 A HA -0.111 4.206 4.320 -0.005 0.000 0.217 612 A C 2.238 179.810 177.584 -0.021 0.000 1.175 612 A CA 1.323 53.341 52.037 -0.032 0.000 0.627 612 A CB -0.423 18.552 19.000 -0.042 0.000 0.815 612 A HN 0.537 nan 8.150 nan 0.000 0.443 613 R N -0.591 119.885 120.500 -0.040 0.000 2.096 613 R HA -0.042 4.294 4.340 -0.005 0.000 0.235 613 R C 1.937 178.252 176.300 0.026 0.000 1.127 613 R CA 1.567 57.660 56.100 -0.010 0.000 0.968 613 R CB -0.465 29.819 30.300 -0.027 0.000 0.861 613 R HN 0.573 nan 8.270 nan 0.000 0.440 614 I N 0.209 120.794 120.570 0.025 0.000 2.252 614 I HA -0.258 3.909 4.170 -0.005 0.000 0.245 614 I C 2.782 178.942 176.117 0.071 0.000 1.102 614 I CA 1.063 62.399 61.300 0.061 0.000 1.385 614 I CB -0.274 37.758 38.000 0.053 0.000 1.064 614 I HN 0.134 nan 8.210 nan 0.000 0.414 615 R N 1.085 121.614 120.500 0.048 0.000 2.083 615 R HA -0.202 4.135 4.340 -0.005 0.000 0.237 615 R C 2.154 178.484 176.300 0.050 0.000 1.137 615 R CA 1.680 57.808 56.100 0.047 0.000 0.951 615 R CB -0.088 30.231 30.300 0.031 0.000 0.851 615 R HN 0.228 nan 8.270 nan 0.000 0.434 616 E N -0.374 119.852 120.200 0.043 0.000 2.107 616 E HA -0.069 4.278 4.350 -0.005 0.000 0.191 616 E C 1.931 178.570 176.600 0.064 0.000 0.982 616 E CA 1.305 57.733 56.400 0.046 0.000 0.809 616 E CB -0.424 29.296 29.700 0.035 0.000 0.756 616 E HN 0.618 nan 8.360 nan 0.000 0.459 617 G N 0.947 109.792 108.800 0.076 0.000 2.402 617 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.216 617 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.216 617 G C 1.530 176.496 174.900 0.110 0.000 1.162 617 G CA 0.655 45.816 45.100 0.102 0.000 0.777 617 G HN 0.107 nan 8.290 nan 0.000 0.539 618 M N 1.195 120.858 119.600 0.106 0.000 2.175 618 M HA 0.141 4.618 4.480 -0.005 0.000 0.264 618 M C 2.965 179.307 176.300 0.071 0.000 1.063 618 M CA 1.030 56.388 55.300 0.096 0.000 1.119 618 M CB -1.213 31.447 32.600 0.100 0.000 1.377 618 M HN 0.306 nan 8.290 nan 0.000 0.415 619 A N 0.299 123.157 122.820 0.064 0.000 1.933 619 A HA 0.027 4.344 4.320 -0.005 0.000 0.218 619 A C 2.427 180.044 177.584 0.055 0.000 1.175 619 A CA 1.938 54.007 52.037 0.052 0.000 0.628 619 A CB -0.807 18.222 19.000 0.048 0.000 0.814 619 A HN 0.465 nan 8.150 nan 0.000 0.444 620 A N -0.396 122.465 122.820 0.068 0.000 1.969 620 A HA 0.026 4.343 4.320 -0.005 0.000 0.218 620 A C 2.102 179.724 177.584 0.064 0.000 1.169 620 A CA 1.382 53.460 52.037 0.069 0.000 0.635 620 A CB -0.466 18.587 19.000 0.088 0.000 0.810 620 A HN 0.474 nan 8.150 nan 0.000 0.445 621 L N -1.679 119.596 121.223 0.087 0.000 2.179 621 L HA -0.093 4.244 4.340 -0.005 0.000 0.208 621 L C 2.744 179.653 176.870 0.065 0.000 1.096 621 L CA 1.513 56.414 54.840 0.102 0.000 0.779 621 L CB -0.244 41.887 42.059 0.120 0.000 0.922 621 L HN 0.551 nan 8.230 nan 0.000 0.443 622 Q N -0.550 119.275 119.800 0.043 0.000 2.387 622 Q HA -0.046 4.290 4.340 -0.005 0.000 0.212 622 Q C 1.743 177.745 176.000 0.004 0.000 0.925 622 Q CA 1.120 56.936 55.803 0.022 0.000 0.901 622 Q CB 0.526 29.275 28.738 0.018 0.000 1.020 622 Q HN 0.406 nan 8.270 nan 0.000 0.545 623 S N -0.956 114.749 115.700 0.008 0.000 2.701 623 S HA 0.164 4.631 4.470 -0.005 0.000 0.242 623 S C -0.266 174.331 174.600 -0.005 0.000 1.025 623 S CA -0.554 57.644 58.200 -0.003 0.000 1.016 623 S CB 0.578 63.784 63.200 0.009 0.000 0.977 623 S HN 0.182 nan 8.310 nan 0.000 0.546 624 D N 3.334 123.735 120.400 0.001 0.000 2.317 624 D HA 0.322 4.959 4.640 -0.005 0.000 0.234 624 D C -1.811 174.453 176.300 -0.061 0.000 1.112 624 D CA -1.899 52.120 54.000 0.033 0.000 0.840 624 D CB 2.067 42.910 40.800 0.072 0.000 1.078 624 D HN 0.059 nan 8.370 nan 0.000 0.486 625 P HA 0.032 nan 4.420 nan 0.000 0.241 625 P C 1.007 177.962 177.300 -0.574 0.000 1.191 625 P CA 0.320 63.137 63.100 -0.472 0.000 0.771 625 P CB 0.221 31.442 31.700 -0.800 0.000 0.929 626 W N -0.104 121.130 121.300 -0.111 0.000 3.211 626 W HA 0.183 4.841 4.660 -0.004 0.000 0.292 626 W C 1.883 178.268 176.519 -0.224 0.000 1.268 626 W CA 0.031 57.292 57.345 -0.141 0.000 1.702 626 W CB -0.377 29.018 29.460 -0.109 0.000 1.092 626 W HN 0.111 nan 8.180 nan 0.000 0.643 627 Q N 0.996 120.726 119.800 -0.118 0.000 2.084 627 Q HA -0.199 4.138 4.340 -0.005 0.000 0.202 627 Q C 2.191 177.794 176.000 -0.662 0.000 0.978 627 Q CA 1.678 57.265 55.803 -0.360 0.000 0.844 627 Q CB -0.221 28.321 28.738 -0.326 0.000 0.898 627 Q HN 0.024 nan 8.270 nan 0.000 0.426 628 Q N 0.010 119.540 119.800 -0.450 0.000 2.224 628 Q HA -0.171 4.166 4.340 -0.005 0.000 0.203 628 Q C 1.784 177.633 176.000 -0.253 0.000 0.970 628 Q CA 1.460 57.049 55.803 -0.357 0.000 0.865 628 Q CB -0.120 28.520 28.738 -0.164 0.000 0.922 628 Q HN 0.632 nan 8.270 nan 0.000 0.445 629 E N 0.606 120.678 120.200 -0.213 0.000 2.077 629 E HA -0.144 4.203 4.350 -0.005 0.000 0.193 629 E C 2.053 178.497 176.600 -0.258 0.000 0.989 629 E CA 0.586 56.897 56.400 -0.148 0.000 0.800 629 E CB -0.003 29.683 29.700 -0.024 0.000 0.746 629 E HN 0.266 nan 8.360 nan 0.000 0.452 630 L N 0.088 121.083 121.223 -0.378 0.000 2.012 630 L HA -0.221 4.116 4.340 -0.005 0.000 0.210 630 L C 2.558 178.815 176.870 -1.022 0.000 1.073 630 L CA 1.152 55.569 54.840 -0.706 0.000 0.748 630 L CB -0.656 41.039 42.059 -0.607 0.000 0.891 630 L HN 0.270 nan 8.230 nan 0.000 0.431 631 Y N 0.366 120.221 120.300 -0.741 0.000 2.181 631 Y HA -0.191 4.355 4.550 -0.006 0.000 0.288 631 Y C 2.771 178.426 175.900 -0.408 0.000 1.146 631 Y CA 0.840 58.496 58.100 -0.739 0.000 1.164 631 Y CB -0.922 37.352 38.460 -0.310 0.000 0.982 631 Y HN 0.124 nan 8.280 nan 0.000 0.515 632 R N -0.049 120.410 120.500 -0.067 0.000 2.081 632 R HA -0.165 4.172 4.340 -0.005 0.000 0.235 632 R C 1.820 178.100 176.300 -0.034 0.000 1.131 632 R CA 1.466 57.566 56.100 -0.001 0.000 0.960 632 R CB -0.307 29.987 30.300 -0.009 0.000 0.856 632 R HN 0.328 nan 8.270 nan 0.000 0.436 633 N N 0.162 118.770 118.700 -0.152 0.000 2.216 633 N HA -0.090 4.646 4.740 -0.005 0.000 0.183 633 N C 1.491 177.009 175.510 0.015 0.000 1.017 633 N CA 1.035 54.027 53.050 -0.097 0.000 0.861 633 N CB -0.273 38.123 38.487 -0.152 0.000 0.986 633 N HN 0.063 nan 8.380 nan 0.000 0.428 634 F N 1.629 121.556 119.950 -0.039 0.000 2.095 634 F HA -0.104 4.419 4.527 -0.006 0.000 0.298 634 F C 2.316 178.163 175.800 0.079 0.000 1.104 634 F CA 0.877 58.865 58.000 -0.020 0.000 1.232 634 F CB -0.841 38.063 39.000 -0.159 0.000 0.987 634 F HN 0.069 nan 8.300 nan 0.000 0.475 635 K N 0.075 120.658 120.400 0.306 0.000 2.057 635 K HA -0.128 4.189 4.320 -0.005 0.000 0.206 635 K C 2.247 178.946 176.600 0.165 0.000 1.050 635 K CA 1.617 58.065 56.287 0.270 0.000 0.935 635 K CB -0.176 32.490 32.500 0.277 0.000 0.715 635 K HN 0.115 nan 8.250 nan 0.000 0.439 636 S N 0.991 116.765 115.700 0.123 0.000 2.368 636 S HA -0.088 4.378 4.470 -0.005 0.000 0.224 636 S C 1.895 176.547 174.600 0.087 0.000 1.029 636 S CA 1.284 59.535 58.200 0.086 0.000 0.988 636 S CB -0.225 63.010 63.200 0.059 0.000 0.838 636 S HN 0.263 nan 8.310 nan 0.000 0.462 637 I N 0.997 121.629 120.570 0.104 0.000 2.179 637 I HA -0.187 3.980 4.170 -0.005 0.000 0.242 637 I C 2.699 178.873 176.117 0.094 0.000 1.088 637 I CA 1.192 62.550 61.300 0.097 0.000 1.357 637 I CB -0.411 37.662 38.000 0.122 0.000 1.051 637 I HN 0.282 nan 8.210 nan 0.000 0.409 638 S N 0.593 116.364 115.700 0.117 0.000 2.368 638 S HA -0.274 4.193 4.470 -0.005 0.000 0.225 638 S C 2.148 176.795 174.600 0.077 0.000 1.030 638 S CA 1.833 60.091 58.200 0.097 0.000 0.999 638 S CB -0.229 63.042 63.200 0.119 0.000 0.844 638 S HN 0.332 nan 8.310 nan 0.000 0.459 639 K N 0.501 120.950 120.400 0.081 0.000 2.063 639 K HA -0.054 4.263 4.320 -0.005 0.000 0.208 639 K C 2.123 178.754 176.600 0.052 0.000 1.048 639 K CA 1.291 57.616 56.287 0.063 0.000 0.928 639 K CB -0.516 32.022 32.500 0.064 0.000 0.713 639 K HN 0.399 nan 8.250 nan 0.000 0.442 640 A N 1.149 124.001 122.820 0.053 0.000 1.930 640 A HA -0.088 4.229 4.320 -0.005 0.000 0.217 640 A C 2.085 179.693 177.584 0.040 0.000 1.175 640 A CA 1.142 53.205 52.037 0.043 0.000 0.627 640 A CB -0.509 18.517 19.000 0.043 0.000 0.815 640 A HN 0.315 nan 8.150 nan 0.000 0.443 641 L N -0.629 120.620 121.223 0.044 0.000 2.017 641 L HA -0.162 4.175 4.340 -0.005 0.000 0.208 641 L C 2.519 179.410 176.870 0.034 0.000 1.073 641 L CA 1.145 56.007 54.840 0.038 0.000 0.745 641 L CB -0.614 41.470 42.059 0.040 0.000 0.894 641 L HN 0.239 nan 8.230 nan 0.000 0.432 642 V N -0.132 119.805 119.914 0.037 0.000 2.343 642 V HA -0.265 3.851 4.120 -0.005 0.000 0.247 642 V C 2.339 178.451 176.094 0.030 0.000 1.051 642 V CA 1.757 64.077 62.300 0.033 0.000 1.036 642 V CB -0.495 31.349 31.823 0.035 0.000 0.654 642 V HN 0.457 nan 8.190 nan 0.000 0.451 643 E N -0.158 120.060 120.200 0.031 0.000 2.110 643 E HA -0.263 4.084 4.350 -0.005 0.000 0.193 643 E C 2.382 178.997 176.600 0.026 0.000 0.988 643 E CA 1.287 57.703 56.400 0.028 0.000 0.804 643 E CB -0.128 29.589 29.700 0.028 0.000 0.745 643 E HN 0.328 nan 8.360 nan 0.000 0.458 644 R N -0.218 120.298 120.500 0.027 0.000 2.173 644 R HA 0.012 4.349 4.340 -0.005 0.000 0.208 644 R C 1.164 177.478 176.300 0.024 0.000 1.035 644 R CA 1.302 57.417 56.100 0.025 0.000 1.004 644 R CB 0.052 30.367 30.300 0.026 0.000 0.917 644 R HN 0.204 nan 8.270 nan 0.000 0.462 645 G N -1.861 106.954 108.800 0.025 0.000 2.132 645 G HA2 -0.059 3.897 3.960 -0.005 0.000 0.234 645 G HA3 -0.059 3.897 3.960 -0.005 0.000 0.234 645 G C 0.339 175.253 174.900 0.023 0.000 0.989 645 G CA 0.243 45.357 45.100 0.024 0.000 0.676 645 G HN 0.935 nan 8.290 nan 0.000 0.522 646 G N -2.332 106.482 108.800 0.024 0.000 2.351 646 G HA2 0.492 4.449 3.960 -0.005 0.000 0.279 646 G HA3 0.492 4.449 3.960 -0.005 0.000 0.279 646 G C -0.338 174.576 174.900 0.023 0.000 1.297 646 G CA 0.183 45.297 45.100 0.022 0.000 0.886 646 G HN 1.283 nan 8.290 nan 0.000 0.493 647 V N 0.825 120.751 119.914 0.020 0.000 2.644 647 V HA 0.120 4.237 4.120 -0.005 0.000 0.305 647 V C 1.769 177.875 176.094 0.020 0.000 1.053 647 V CA 0.559 62.870 62.300 0.019 0.000 1.186 647 V CB 1.119 32.951 31.823 0.014 0.000 0.895 647 V HN 0.680 nan 8.190 nan 0.000 0.490 648 V N 3.392 123.319 119.914 0.021 0.000 2.500 648 V HA -0.046 4.070 4.120 -0.005 0.000 0.243 648 V C 1.354 177.458 176.094 0.018 0.000 1.039 648 V CA 1.507 63.820 62.300 0.022 0.000 1.053 648 V CB -0.345 31.493 31.823 0.025 0.000 0.695 648 V HN 1.059 nan 8.190 nan 0.000 0.463 649 T N -0.829 113.734 114.554 0.014 0.000 2.918 649 T HA 0.318 4.665 4.350 -0.005 0.000 0.302 649 T C 0.282 174.983 174.700 0.003 0.000 1.045 649 T CA -0.005 62.100 62.100 0.008 0.000 1.114 649 T CB 1.502 70.373 68.868 0.005 0.000 0.965 649 T HN 0.212 nan 8.240 nan 0.000 0.540 650 S N 1.364 117.063 115.700 -0.002 0.000 2.640 650 S HA 0.304 4.771 4.470 -0.005 0.000 0.262 650 S C 0.610 175.187 174.600 -0.038 0.000 1.232 650 S CA -0.701 57.489 58.200 -0.017 0.000 0.988 650 S CB -0.203 62.989 63.200 -0.013 0.000 1.034 650 S HN 0.987 nan 8.310 nan 0.000 0.569 651 N N 0.631 119.288 118.700 -0.072 0.000 2.347 651 N HA 0.308 5.045 4.740 -0.005 0.000 0.253 651 N C -2.275 173.177 175.510 -0.097 0.000 1.274 651 N CA -1.066 51.931 53.050 -0.089 0.000 0.941 651 N CB -0.644 37.767 38.487 -0.126 0.000 1.200 651 N HN 0.199 nan 8.380 nan 0.000 0.514 652 P HA -0.069 nan 4.420 nan 0.000 0.223 652 P C 0.739 177.989 177.300 -0.084 0.000 1.144 652 P CA 1.026 64.086 63.100 -0.067 0.000 0.783 652 P CB 0.097 31.765 31.700 -0.053 0.000 0.771 653 L N -2.817 118.304 121.223 -0.169 0.000 2.341 653 L HA 0.151 4.488 4.340 -0.005 0.000 0.214 653 L C 1.765 178.552 176.870 -0.138 0.000 1.115 653 L CA 0.965 55.679 54.840 -0.210 0.000 0.820 653 L CB -0.979 40.787 42.059 -0.488 0.000 0.944 653 L HN 0.127 nan 8.230 nan 0.000 0.452 654 G N 0.483 109.197 108.800 -0.143 0.000 2.175 654 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.244 654 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.244 654 G C 0.075 175.035 174.900 0.100 0.000 0.982 654 G CA 0.255 45.359 45.100 0.007 0.000 0.641 654 G HN 0.388 nan 8.290 nan 0.000 0.527 655 F N 0.000 119.954 119.950 0.007 0.000 2.286 655 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 655 F CA 0.000 58.005 58.000 0.008 0.000 1.383 655 F CB 0.000 39.004 39.000 0.007 0.000 1.145 655 F HN 0.000 nan 8.300 nan 0.000 0.574