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 2vhh_1_A DATA FIRST_RESID 6 DATA SEQUENCE LKNLNDCLEK HLPPDELKEV KRILYGVEED QTLELPTSAK DIAEQNGFDI DATA SEQUENCE KGYRFTAREE QTRKRRIVRV GAIQNSIVIP TTAPIEKQRE AIWNKVKTMI DATA SEQUENCE KAAAEAGCNI VCTQEAWTMP FAFXXXXXXX XXEFAEEAEN GPTTKMLAEL DATA SEQUENCE AKAYNMVIIH SILERDMEHG ETIWNTAVVI SNSGRYLGKH RKNHIPRXXX DATA SEQUENCE XXXXXXXMEG NTGHPVFETE FGKLAVNICY GRHHPQNWMM FGLNGAEIVF DATA SEQUENCE NPSATIGRLS EPLWSIEARN AAIANSYFTV PINRVGTEQF XXXXXXXXXX DATA SEQUENCE XXXXXXXPFY GSSYVAAPDG SRTPSLSRDK DGLLVVELDL NLCRQVKDFW DATA SEQUENCE GFRMTQRVPL YAESFKKASE HGFKPQIIKE T 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.895 176.870 0.042 0.000 1.165 6 L CA 0.000 54.859 54.840 0.031 0.000 0.813 6 L CB 0.000 42.071 42.059 0.020 0.000 0.961 7 K N 1.766 122.197 120.400 0.052 0.000 2.350 7 K HA 0.441 4.761 4.320 -0.000 0.000 0.196 7 K C 0.118 176.762 176.600 0.073 0.000 1.084 7 K CA 0.232 56.556 56.287 0.062 0.000 0.967 7 K CB 0.353 32.888 32.500 0.059 0.000 0.950 7 K HN 0.404 nan 8.250 nan 0.000 0.512 8 N N 0.441 119.185 118.700 0.073 0.000 2.519 8 N HA 0.087 4.827 4.740 -0.000 0.000 0.291 8 N C -0.322 175.239 175.510 0.085 0.000 1.107 8 N CA -0.150 52.951 53.050 0.085 0.000 0.904 8 N CB 1.678 40.219 38.487 0.089 0.000 1.500 8 N HN -0.022 nan 8.380 nan 0.000 0.510 9 L N 4.643 125.920 121.223 0.090 0.000 2.027 9 L HA 0.009 4.348 4.340 -0.000 0.000 0.206 9 L C 1.860 178.794 176.870 0.106 0.000 1.074 9 L CA 1.792 56.683 54.840 0.085 0.000 0.745 9 L CB -0.428 41.681 42.059 0.083 0.000 0.898 9 L HN 0.623 nan 8.230 nan 0.000 0.433 10 N N -0.109 118.681 118.700 0.150 0.000 2.061 10 N HA -0.250 4.490 4.740 -0.000 0.000 0.193 10 N C 1.599 177.183 175.510 0.123 0.000 1.030 10 N CA 1.982 55.139 53.050 0.179 0.000 0.856 10 N CB -0.261 38.342 38.487 0.193 0.000 1.023 10 N HN 0.392 nan 8.380 nan 0.000 0.424 11 D N -0.689 119.775 120.400 0.107 0.000 2.178 11 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 11 D C 1.861 178.212 176.300 0.086 0.000 0.980 11 D CA 0.647 54.699 54.000 0.085 0.000 0.842 11 D CB -0.522 40.324 40.800 0.077 0.000 0.948 11 D HN 0.366 nan 8.370 nan 0.000 0.472 12 C N 0.209 119.570 119.300 0.102 0.000 2.450 12 C HA 0.042 4.502 4.460 -0.000 0.000 0.279 12 C C 2.753 177.848 174.990 0.175 0.000 1.335 12 C CA 0.099 59.203 59.018 0.143 0.000 1.749 12 C CB -1.128 26.674 27.740 0.104 0.000 1.963 12 C HN 0.251 nan 8.230 nan 0.000 0.501 13 L N 1.186 122.471 121.223 0.103 0.000 2.072 13 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 13 L C 2.679 179.591 176.870 0.070 0.000 1.079 13 L CA 1.902 56.787 54.840 0.075 0.000 0.752 13 L CB -0.900 41.170 42.059 0.018 0.000 0.906 13 L HN 0.497 nan 8.230 nan 0.000 0.436 14 E N 0.764 120.998 120.200 0.057 0.000 2.478 14 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 14 E C 1.831 178.431 176.600 -0.002 0.000 1.046 14 E CA 0.724 57.144 56.400 0.033 0.000 0.870 14 E CB -0.053 29.671 29.700 0.041 0.000 0.818 14 E HN 0.394 nan 8.360 nan 0.000 0.527 15 K N -0.179 120.212 120.400 -0.015 0.000 2.361 15 K HA 0.050 4.369 4.320 -0.000 0.000 0.194 15 K C 0.489 176.857 176.600 -0.386 0.000 1.032 15 K CA 0.452 56.633 56.287 -0.177 0.000 1.048 15 K CB 0.314 32.701 32.500 -0.188 0.000 0.842 15 K HN 0.177 nan 8.250 nan 0.000 0.526 16 H N -1.305 117.767 119.070 0.003 0.000 3.398 16 H HA 0.315 4.871 4.556 -0.000 0.000 0.260 16 H C -1.145 174.180 175.328 -0.005 0.000 1.189 16 H CA -0.305 55.742 56.048 -0.001 0.000 1.145 16 H CB 0.916 30.676 29.762 -0.003 0.000 1.599 16 H HN -0.088 nan 8.280 nan 0.000 0.615 17 L N 1.784 123.051 121.223 0.072 0.000 2.356 17 L HA 0.445 4.784 4.340 -0.000 0.000 0.277 17 L C -2.403 174.476 176.870 0.016 0.000 0.996 17 L CA -2.304 52.561 54.840 0.041 0.000 0.822 17 L CB 1.956 44.033 42.059 0.029 0.000 1.256 17 L HN -0.134 nan 8.230 nan 0.000 0.413 18 P HA 0.014 nan 4.420 nan 0.000 0.260 18 P C -1.998 175.304 177.300 0.003 0.000 1.172 18 P CA -0.732 62.371 63.100 0.005 0.000 0.760 18 P CB 0.142 31.845 31.700 0.005 0.000 0.773 19 P HA -0.272 nan 4.420 nan 0.000 0.218 19 P C 1.201 178.502 177.300 0.002 0.000 1.150 19 P CA 1.451 64.552 63.100 0.003 0.000 0.841 19 P CB 0.003 31.704 31.700 0.002 0.000 0.784 20 D N -0.621 119.779 120.400 0.001 0.000 2.123 20 D HA -0.149 4.490 4.640 -0.000 0.000 0.200 20 D C 1.646 177.945 176.300 -0.002 0.000 0.976 20 D CA 1.095 55.095 54.000 0.000 0.000 0.831 20 D CB 0.125 40.925 40.800 0.000 0.000 0.974 20 D HN 0.232 nan 8.370 nan 0.000 0.469 21 E N 0.136 120.334 120.200 -0.003 0.000 2.112 21 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 21 E C 2.165 178.757 176.600 -0.014 0.000 0.979 21 E CA 0.070 56.466 56.400 -0.008 0.000 0.814 21 E CB -0.010 29.687 29.700 -0.005 0.000 0.762 21 E HN 0.143 nan 8.360 nan 0.000 0.460 22 L N 1.827 123.044 121.223 -0.009 0.000 2.081 22 L HA -0.231 4.108 4.340 -0.000 0.000 0.212 22 L C 1.962 178.820 176.870 -0.020 0.000 1.080 22 L CA 1.766 56.597 54.840 -0.015 0.000 0.754 22 L CB -0.073 41.985 42.059 -0.001 0.000 0.893 22 L HN -0.068 nan 8.230 nan 0.000 0.433 23 K N -0.697 119.698 120.400 -0.008 0.000 2.103 23 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 23 K C 2.076 178.668 176.600 -0.014 0.000 1.048 23 K CA 1.657 57.941 56.287 -0.005 0.000 0.930 23 K CB -0.048 32.454 32.500 0.003 0.000 0.716 23 K HN 0.327 nan 8.250 nan 0.000 0.444 24 E N 0.682 120.871 120.200 -0.019 0.000 2.158 24 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 24 E C 1.729 178.303 176.600 -0.043 0.000 0.982 24 E CA 0.358 56.745 56.400 -0.022 0.000 0.823 24 E CB -0.010 29.680 29.700 -0.016 0.000 0.766 24 E HN 0.004 nan 8.360 nan 0.000 0.468 25 V N 0.512 120.391 119.914 -0.059 0.000 2.307 25 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 25 V C 1.855 177.853 176.094 -0.161 0.000 1.045 25 V CA 1.903 64.145 62.300 -0.097 0.000 1.024 25 V CB -0.179 31.588 31.823 -0.093 0.000 0.651 25 V HN 0.206 nan 8.190 nan 0.000 0.449 26 K N -0.476 119.827 120.400 -0.161 0.000 2.147 26 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 26 K C 2.348 178.877 176.600 -0.119 0.000 1.049 26 K CA 1.446 57.596 56.287 -0.228 0.000 0.936 26 K CB -0.251 32.194 32.500 -0.091 0.000 0.722 26 K HN 0.396 nan 8.250 nan 0.000 0.446 27 R N 1.668 122.137 120.500 -0.052 0.000 2.075 27 R HA -0.114 4.225 4.340 -0.000 0.000 0.232 27 R C 2.284 178.578 176.300 -0.010 0.000 1.126 27 R CA 1.514 57.611 56.100 -0.005 0.000 0.963 27 R CB -0.180 30.122 30.300 0.003 0.000 0.858 27 R HN 0.305 nan 8.270 nan 0.000 0.435 28 I N -2.544 117.998 120.570 -0.047 0.000 2.852 28 I HA -0.042 4.128 4.170 -0.000 0.000 0.264 28 I C 1.923 178.002 176.117 -0.064 0.000 1.179 28 I CA 0.671 61.947 61.300 -0.040 0.000 1.480 28 I CB -0.151 37.825 38.000 -0.041 0.000 1.111 28 I HN 0.109 nan 8.210 nan 0.000 0.441 29 L N -0.291 120.841 121.223 -0.152 0.000 2.084 29 L HA 0.030 4.370 4.340 -0.000 0.000 0.202 29 L C 1.372 178.185 176.870 -0.094 0.000 1.074 29 L CA 0.989 55.693 54.840 -0.227 0.000 0.757 29 L CB -0.078 41.688 42.059 -0.487 0.000 0.918 29 L HN 0.169 nan 8.230 nan 0.000 0.444 30 Y N -1.335 118.953 120.300 -0.020 0.000 2.771 30 Y HA 0.415 4.964 4.550 -0.000 0.000 0.359 30 Y C 1.340 177.255 175.900 0.026 0.000 1.247 30 Y CA -1.062 57.035 58.100 -0.006 0.000 1.324 30 Y CB -0.558 37.891 38.460 -0.019 0.000 1.539 30 Y HN -0.219 nan 8.280 nan 0.000 0.698 31 G N -0.678 108.271 108.800 0.248 0.000 3.575 31 G HA2 0.462 4.421 3.960 -0.000 0.000 0.273 31 G HA3 0.462 4.421 3.960 -0.000 0.000 0.273 31 G C -1.069 173.914 174.900 0.137 0.000 1.053 31 G CA 0.207 45.407 45.100 0.167 0.000 0.803 31 G HN 0.403 nan 8.290 nan 0.000 0.528 32 V N -2.782 117.216 119.914 0.140 0.000 2.932 32 V HA 0.513 4.633 4.120 -0.000 0.000 0.307 32 V C 0.833 176.977 176.094 0.084 0.000 1.147 32 V CA -0.917 61.447 62.300 0.106 0.000 0.951 32 V CB 1.979 33.866 31.823 0.107 0.000 1.031 32 V HN 0.134 nan 8.190 nan 0.000 0.426 33 E N 2.344 122.577 120.200 0.054 0.000 2.047 33 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 33 E C 0.510 177.136 176.600 0.044 0.000 0.987 33 E CA 1.508 57.930 56.400 0.036 0.000 0.799 33 E CB -0.000 29.715 29.700 0.025 0.000 0.752 33 E HN 0.981 nan 8.360 nan 0.000 0.449 34 E N 1.701 121.933 120.200 0.052 0.000 2.312 34 E HA 0.211 4.561 4.350 -0.000 0.000 0.267 34 E C -1.034 175.609 176.600 0.071 0.000 0.894 34 E CA -0.859 55.577 56.400 0.060 0.000 0.773 34 E CB 1.148 30.873 29.700 0.041 0.000 1.241 34 E HN -0.252 nan 8.360 nan 0.000 0.432 35 D N 2.005 122.459 120.400 0.091 0.000 2.533 35 D HA -0.018 4.622 4.640 -0.000 0.000 0.236 35 D C -0.298 176.050 176.300 0.080 0.000 1.137 35 D CA 0.616 54.676 54.000 0.100 0.000 0.867 35 D CB 0.391 41.302 40.800 0.184 0.000 1.170 35 D HN 0.338 nan 8.370 nan 0.000 0.474 36 Q N 1.383 121.214 119.800 0.051 0.000 2.681 36 Q HA 0.147 4.487 4.340 -0.000 0.000 0.222 36 Q C -0.420 175.610 176.000 0.049 0.000 1.258 36 Q CA -0.201 55.611 55.803 0.015 0.000 1.014 36 Q CB 0.371 29.073 28.738 -0.060 0.000 1.384 36 Q HN 0.315 nan 8.270 nan 0.000 0.570 37 T N 2.029 116.600 114.554 0.029 0.000 2.884 37 T HA 0.219 4.568 4.350 -0.000 0.000 0.298 37 T C -0.076 174.554 174.700 -0.117 0.000 0.998 37 T CA -0.344 61.710 62.100 -0.077 0.000 1.124 37 T CB 0.711 69.527 68.868 -0.087 0.000 0.931 37 T HN 0.409 nan 8.240 nan 0.000 0.531 38 L N 2.772 123.880 121.223 -0.192 0.000 2.289 38 L HA 0.421 4.761 4.340 -0.000 0.000 0.285 38 L C 0.286 177.065 176.870 -0.151 0.000 1.049 38 L CA -0.734 54.018 54.840 -0.146 0.000 0.804 38 L CB 1.434 43.406 42.059 -0.145 0.000 1.195 38 L HN 0.640 nan 8.230 nan 0.000 0.428 39 E N 3.464 123.601 120.200 -0.105 0.000 2.259 39 E HA 0.416 4.766 4.350 -0.000 0.000 0.281 39 E C -1.135 175.411 176.600 -0.089 0.000 1.027 39 E CA -0.141 56.203 56.400 -0.094 0.000 0.838 39 E CB 1.100 30.759 29.700 -0.069 0.000 1.066 39 E HN 0.407 nan 8.360 nan 0.000 0.401 40 L N 5.524 126.692 121.223 -0.091 0.000 2.334 40 L HA 0.525 4.865 4.340 -0.000 0.000 0.273 40 L C -2.005 174.824 176.870 -0.069 0.000 1.013 40 L CA -2.392 52.398 54.840 -0.083 0.000 0.816 40 L CB 1.498 43.502 42.059 -0.092 0.000 1.278 40 L HN 0.496 nan 8.230 nan 0.000 0.431 41 P HA -0.021 nan 4.420 nan 0.000 0.265 41 P C 0.546 177.813 177.300 -0.056 0.000 1.187 41 P CA 0.076 63.143 63.100 -0.055 0.000 0.766 41 P CB 0.674 32.341 31.700 -0.054 0.000 0.820 42 T N 0.667 115.191 114.554 -0.049 0.000 2.915 42 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 42 T C 1.723 176.392 174.700 -0.051 0.000 1.071 42 T CA 1.882 63.952 62.100 -0.050 0.000 1.132 42 T CB -0.428 68.415 68.868 -0.042 0.000 0.878 42 T HN 0.562 nan 8.240 nan 0.000 0.479 43 S N 1.138 116.810 115.700 -0.046 0.000 2.383 43 S HA 0.059 4.529 4.470 -0.000 0.000 0.227 43 S C 2.424 176.993 174.600 -0.051 0.000 1.026 43 S CA 0.936 59.109 58.200 -0.044 0.000 0.981 43 S CB -0.674 62.504 63.200 -0.037 0.000 0.818 43 S HN 0.534 nan 8.310 nan 0.000 0.472 44 A N 2.241 125.027 122.820 -0.055 0.000 1.902 44 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 44 A C 2.251 179.791 177.584 -0.072 0.000 1.181 44 A CA 1.499 53.504 52.037 -0.053 0.000 0.623 44 A CB -0.587 18.381 19.000 -0.054 0.000 0.818 44 A HN 0.520 nan 8.150 nan 0.000 0.443 45 K N -0.563 119.786 120.400 -0.084 0.000 2.211 45 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 45 K C 1.214 177.733 176.600 -0.135 0.000 1.050 45 K CA 1.324 57.543 56.287 -0.113 0.000 0.945 45 K CB -0.114 32.331 32.500 -0.093 0.000 0.732 45 K HN 0.425 nan 8.250 nan 0.000 0.451 46 D N 0.780 121.119 120.400 -0.102 0.000 2.103 46 D HA -0.078 4.562 4.640 -0.000 0.000 0.199 46 D C 1.826 178.059 176.300 -0.113 0.000 0.978 46 D CA 0.903 54.846 54.000 -0.095 0.000 0.829 46 D CB -0.120 40.644 40.800 -0.061 0.000 0.981 46 D HN 0.148 nan 8.370 nan 0.000 0.464 47 I N 1.308 121.822 120.570 -0.093 0.000 2.264 47 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 47 I C 2.435 178.412 176.117 -0.234 0.000 1.111 47 I CA 1.084 62.342 61.300 -0.069 0.000 1.382 47 I CB -0.251 37.761 38.000 0.020 0.000 1.060 47 I HN -0.076 nan 8.210 nan 0.000 0.418 48 A N 0.330 122.875 122.820 -0.459 0.000 1.873 48 A HA -0.238 4.082 4.320 -0.000 0.000 0.215 48 A C 2.293 179.431 177.584 -0.743 0.000 1.186 48 A CA 1.856 53.198 52.037 -1.159 0.000 0.616 48 A CB -0.554 17.932 19.000 -0.856 0.000 0.823 48 A HN 0.434 nan 8.150 nan 0.000 0.442 49 E N -0.432 119.544 120.200 -0.374 0.000 2.047 49 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 49 E C 2.224 178.729 176.600 -0.159 0.000 0.987 49 E CA 1.368 57.634 56.400 -0.225 0.000 0.799 49 E CB -0.149 29.465 29.700 -0.144 0.000 0.752 49 E HN 0.715 nan 8.360 nan 0.000 0.449 50 Q N -0.025 119.697 119.800 -0.130 0.000 2.135 50 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 50 Q C 1.389 177.365 176.000 -0.039 0.000 0.981 50 Q CA 1.225 56.989 55.803 -0.065 0.000 0.856 50 Q CB 0.023 28.737 28.738 -0.040 0.000 0.902 50 Q HN 0.290 nan 8.270 nan 0.000 0.425 51 N N -0.859 117.804 118.700 -0.060 0.000 2.270 51 N HA 0.053 4.792 4.740 -0.000 0.000 0.198 51 N C 0.218 175.783 175.510 0.092 0.000 1.117 51 N CA 0.635 53.724 53.050 0.065 0.000 0.845 51 N CB 1.052 39.682 38.487 0.239 0.000 0.980 51 N HN 0.304 nan 8.380 nan 0.000 0.486 52 G N 1.967 110.740 108.800 -0.045 0.000 2.246 52 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.273 52 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.273 52 G C -0.195 174.762 174.900 0.095 0.000 1.055 52 G CA 0.491 45.592 45.100 0.002 0.000 0.851 52 G HN 0.471 nan 8.290 nan 0.000 0.500 53 F N -1.381 118.577 119.950 0.013 0.000 2.561 53 F HA 0.788 5.315 4.527 -0.000 0.000 0.321 53 F C -0.122 175.684 175.800 0.011 0.000 1.065 53 F CA -2.242 55.767 58.000 0.016 0.000 0.934 53 F CB 1.219 40.229 39.000 0.016 0.000 1.215 53 F HN -0.055 nan 8.300 nan 0.000 0.471 54 D N 2.063 122.590 120.400 0.211 0.000 2.399 54 D HA 0.318 4.958 4.640 -0.000 0.000 0.241 54 D C -0.703 175.710 176.300 0.188 0.000 1.133 54 D CA 0.483 54.554 54.000 0.118 0.000 0.890 54 D CB 1.841 42.715 40.800 0.123 0.000 1.201 54 D HN 0.721 nan 8.370 nan 0.000 0.432 55 I N 1.267 121.875 120.570 0.062 0.000 2.534 55 I HA 0.269 4.439 4.170 -0.000 0.000 0.288 55 I C -1.296 174.818 176.117 -0.006 0.000 1.077 55 I CA -0.600 60.740 61.300 0.067 0.000 1.051 55 I CB 1.085 39.104 38.000 0.032 0.000 1.234 55 I HN 0.094 nan 8.210 nan 0.000 0.425 56 K N 4.916 125.307 120.400 -0.014 0.000 2.565 56 K HA 0.599 4.919 4.320 -0.000 0.000 0.249 56 K C -0.709 175.741 176.600 -0.250 0.000 0.958 56 K CA -0.527 55.681 56.287 -0.132 0.000 0.806 56 K CB 2.220 34.717 32.500 -0.004 0.000 1.194 56 K HN 0.673 nan 8.250 nan 0.000 0.434 57 G N 2.344 110.868 108.800 -0.460 0.000 2.416 57 G HA2 0.594 4.553 3.960 -0.000 0.000 0.324 57 G HA3 0.594 4.553 3.960 -0.000 0.000 0.324 57 G C -1.422 173.038 174.900 -0.734 0.000 1.194 57 G CA -0.230 44.624 45.100 -0.410 0.000 0.922 57 G HN 0.418 nan 8.290 nan 0.000 0.467 58 Y N 0.033 120.271 120.300 -0.103 0.000 2.605 58 Y HA 0.694 5.244 4.550 -0.000 0.000 0.343 58 Y C 0.302 176.067 175.900 -0.225 0.000 1.036 58 Y CA -1.115 56.875 58.100 -0.182 0.000 1.065 58 Y CB 2.673 40.990 38.460 -0.239 0.000 1.288 58 Y HN 0.541 nan 8.280 nan 0.000 0.481 59 R N 1.426 121.841 120.500 -0.142 0.000 2.575 59 R HA 0.613 4.953 4.340 -0.000 0.000 0.293 59 R C -2.194 173.927 176.300 -0.297 0.000 0.983 59 R CA -0.488 55.522 56.100 -0.152 0.000 0.887 59 R CB 1.099 31.354 30.300 -0.075 0.000 1.184 59 R HN 0.653 nan 8.270 nan 0.000 0.445 60 F N 0.974 120.958 119.950 0.057 0.000 2.522 60 F HA 0.499 5.025 4.527 -0.000 0.000 0.324 60 F C 0.683 176.523 175.800 0.066 0.000 1.077 60 F CA -0.501 57.554 58.000 0.092 0.000 0.944 60 F CB 2.584 41.698 39.000 0.189 0.000 1.175 60 F HN 0.364 nan 8.300 nan 0.000 0.468 61 T N 0.897 115.625 114.554 0.290 0.000 2.864 61 T HA 0.881 5.231 4.350 -0.000 0.000 0.289 61 T C -1.320 173.459 174.700 0.132 0.000 1.082 61 T CA -0.471 61.724 62.100 0.158 0.000 1.009 61 T CB 1.554 70.474 68.868 0.086 0.000 1.234 61 T HN 0.794 nan 8.240 nan 0.000 0.526 62 A N 1.333 124.198 122.820 0.075 0.000 2.532 62 A HA 0.850 5.170 4.320 -0.000 0.000 0.290 62 A C -0.510 177.077 177.584 0.005 0.000 1.143 62 A CA -0.998 51.059 52.037 0.035 0.000 0.728 62 A CB 1.251 20.279 19.000 0.047 0.000 1.317 62 A HN 0.983 nan 8.150 nan 0.000 0.414 63 R N 0.442 120.928 120.500 -0.023 0.000 2.531 63 R HA 0.475 4.814 4.340 -0.000 0.000 0.273 63 R C -0.346 175.947 176.300 -0.011 0.000 1.070 63 R CA -0.388 55.697 56.100 -0.026 0.000 1.112 63 R CB 0.512 30.783 30.300 -0.049 0.000 1.049 63 R HN 0.650 nan 8.270 nan 0.000 0.508 64 E N 1.232 121.427 120.200 -0.008 0.000 2.376 64 E HA -0.008 4.342 4.350 -0.000 0.000 0.266 64 E C -0.909 175.690 176.600 -0.003 0.000 1.009 64 E CA 0.228 56.627 56.400 -0.002 0.000 0.902 64 E CB 0.735 30.434 29.700 -0.002 0.000 0.972 64 E HN 0.506 nan 8.360 nan 0.000 0.439 65 E N 2.632 122.833 120.200 0.002 0.000 2.221 65 E HA 0.117 4.467 4.350 -0.000 0.000 0.268 65 E C 0.113 176.715 176.600 0.004 0.000 0.933 65 E CA -0.466 55.936 56.400 0.002 0.000 0.809 65 E CB 1.493 31.197 29.700 0.006 0.000 1.190 65 E HN 0.610 nan 8.360 nan 0.000 0.406 66 Q N -0.146 119.656 119.800 0.003 0.000 2.402 66 Q HA 0.002 4.341 4.340 -0.000 0.000 0.206 66 Q C 1.231 177.234 176.000 0.005 0.000 0.919 66 Q CA 0.823 56.628 55.803 0.004 0.000 0.923 66 Q CB 0.160 28.899 28.738 0.002 0.000 1.048 66 Q HN 0.489 nan 8.270 nan 0.000 0.515 67 T N -2.106 112.451 114.554 0.006 0.000 3.054 67 T HA 0.322 4.672 4.350 -0.000 0.000 0.255 67 T C 0.366 175.072 174.700 0.009 0.000 1.035 67 T CA -0.376 61.728 62.100 0.007 0.000 0.941 67 T CB 0.366 69.237 68.868 0.006 0.000 1.026 67 T HN -0.014 nan 8.240 nan 0.000 0.533 68 R N 0.862 121.368 120.500 0.010 0.000 2.522 68 R HA 0.434 4.774 4.340 -0.000 0.000 0.283 68 R C -1.024 175.285 176.300 0.015 0.000 1.074 68 R CA -0.636 55.472 56.100 0.014 0.000 0.925 68 R CB 1.729 32.039 30.300 0.017 0.000 1.205 68 R HN 0.133 nan 8.270 nan 0.000 0.436 69 K N 2.181 122.590 120.400 0.016 0.000 2.230 69 K HA 0.171 4.491 4.320 -0.000 0.000 0.253 69 K C -0.093 176.521 176.600 0.023 0.000 1.008 69 K CA -0.193 56.105 56.287 0.018 0.000 0.910 69 K CB 0.539 33.050 32.500 0.018 0.000 0.994 69 K HN 0.329 nan 8.250 nan 0.000 0.495 70 R N 1.861 122.375 120.500 0.024 0.000 2.484 70 R HA -0.018 4.322 4.340 -0.000 0.000 0.293 70 R C 0.068 176.389 176.300 0.036 0.000 1.023 70 R CA 0.438 56.556 56.100 0.029 0.000 1.037 70 R CB 0.226 30.542 30.300 0.026 0.000 0.951 70 R HN 0.352 nan 8.270 nan 0.000 0.418 71 R N 3.615 124.141 120.500 0.044 0.000 3.436 71 R HA 0.206 4.546 4.340 -0.000 0.000 0.247 71 R C -0.355 175.976 176.300 0.051 0.000 1.434 71 R CA -0.366 55.766 56.100 0.053 0.000 1.543 71 R CB 0.139 30.474 30.300 0.058 0.000 1.289 71 R HN 0.414 nan 8.270 nan 0.000 0.664 72 I N 1.416 122.012 120.570 0.045 0.000 2.441 72 I HA 0.120 4.290 4.170 -0.000 0.000 0.287 72 I C -0.020 176.113 176.117 0.027 0.000 1.049 72 I CA -0.081 61.234 61.300 0.025 0.000 1.381 72 I CB 1.345 39.355 38.000 0.018 0.000 1.409 72 I HN 0.028 nan 8.210 nan 0.000 0.523 73 V N 6.977 126.880 119.914 -0.018 0.000 2.888 73 V HA 0.499 4.619 4.120 -0.000 0.000 0.309 73 V C -0.432 175.600 176.094 -0.104 0.000 1.114 73 V CA -0.827 61.445 62.300 -0.047 0.000 0.940 73 V CB 2.496 34.318 31.823 -0.001 0.000 1.021 73 V HN 0.589 nan 8.190 nan 0.000 0.426 74 R N 2.426 122.836 120.500 -0.150 0.000 2.393 74 R HA 0.689 5.029 4.340 -0.000 0.000 0.315 74 R C -0.941 175.283 176.300 -0.127 0.000 0.952 74 R CA -0.500 55.522 56.100 -0.130 0.000 0.842 74 R CB 2.089 32.310 30.300 -0.132 0.000 1.163 74 R HN 0.601 nan 8.270 nan 0.000 0.450 75 V N -0.196 119.677 119.914 -0.067 0.000 2.513 75 V HA 0.863 4.983 4.120 -0.000 0.000 0.299 75 V C -0.045 176.054 176.094 0.009 0.000 1.035 75 V CA -0.517 61.782 62.300 -0.001 0.000 0.889 75 V CB 1.825 33.695 31.823 0.079 0.000 0.988 75 V HN 0.782 nan 8.190 nan 0.000 0.440 76 G N 3.766 112.569 108.800 0.005 0.000 2.437 76 G HA2 0.725 4.685 3.960 -0.000 0.000 0.315 76 G HA3 0.725 4.685 3.960 -0.000 0.000 0.315 76 G C -0.296 174.615 174.900 0.019 0.000 1.210 76 G CA -0.238 44.857 45.100 -0.008 0.000 0.943 76 G HN 1.581 nan 8.290 nan 0.000 0.471 77 A N 3.136 125.986 122.820 0.049 0.000 2.260 77 A HA 0.703 5.022 4.320 -0.000 0.000 0.308 77 A C -0.079 177.506 177.584 0.001 0.000 1.254 77 A CA -0.530 51.542 52.037 0.059 0.000 0.874 77 A CB 0.370 19.436 19.000 0.110 0.000 1.153 77 A HN 0.673 nan 8.150 nan 0.000 0.527 78 I N 3.211 123.744 120.570 -0.061 0.000 2.306 78 I HA 0.196 4.366 4.170 -0.000 0.000 0.288 78 I C 0.432 176.508 176.117 -0.069 0.000 1.036 78 I CA -0.172 61.061 61.300 -0.113 0.000 1.221 78 I CB 1.266 39.133 38.000 -0.221 0.000 1.385 78 I HN 0.815 nan 8.210 nan 0.000 0.472 79 Q N 8.043 127.826 119.800 -0.029 0.000 2.271 79 Q HA 0.496 4.836 4.340 -0.000 0.000 0.258 79 Q C -1.338 174.644 176.000 -0.029 0.000 0.936 79 Q CA -0.756 55.041 55.803 -0.011 0.000 0.909 79 Q CB 1.782 30.540 28.738 0.034 0.000 1.253 79 Q HN 0.725 nan 8.270 nan 0.000 0.440 80 N N 1.085 119.769 118.700 -0.026 0.000 2.525 80 N HA 0.322 5.061 4.740 -0.000 0.000 0.270 80 N C -1.274 174.227 175.510 -0.016 0.000 1.321 80 N CA -0.549 52.494 53.050 -0.012 0.000 0.797 80 N CB 1.902 40.391 38.487 0.003 0.000 1.529 80 N HN 0.721 nan 8.380 nan 0.000 0.491 81 S N 0.050 115.752 115.700 0.004 0.000 2.690 81 S HA 0.481 4.951 4.470 -0.000 0.000 0.291 81 S C 0.539 175.140 174.600 0.003 0.000 1.138 81 S CA -0.956 57.239 58.200 -0.007 0.000 1.013 81 S CB 0.947 64.157 63.200 0.017 0.000 1.053 81 S HN 0.635 nan 8.310 nan 0.000 0.539 82 I N 0.723 121.281 120.570 -0.019 0.000 3.327 82 I HA 0.131 4.300 4.170 -0.000 0.000 0.280 82 I C 0.222 176.339 176.117 0.001 0.000 1.207 82 I CA 0.078 61.368 61.300 -0.017 0.000 1.280 82 I CB 0.802 38.774 38.000 -0.047 0.000 1.417 82 I HN 0.622 nan 8.210 nan 0.000 0.639 83 V N 4.742 124.657 119.914 0.001 0.000 3.278 83 V HA 0.163 4.283 4.120 -0.000 0.000 0.215 83 V C 0.435 176.534 176.094 0.008 0.000 1.287 83 V CA 0.285 62.595 62.300 0.017 0.000 1.302 83 V CB 0.699 32.540 31.823 0.031 0.000 1.228 83 V HN 0.694 nan 8.190 nan 0.000 0.523 84 I N -0.780 119.791 120.570 0.001 0.000 2.982 84 I HA 0.647 4.817 4.170 -0.000 0.000 0.312 84 I C -2.699 173.407 176.117 -0.017 0.000 1.041 84 I CA -2.607 58.690 61.300 -0.005 0.000 1.053 84 I CB 1.295 39.295 38.000 -0.000 0.000 1.248 84 I HN 0.050 nan 8.210 nan 0.000 0.471 85 P HA 0.065 nan 4.420 nan 0.000 0.266 85 P C 0.689 177.971 177.300 -0.030 0.000 1.195 85 P CA -0.069 63.007 63.100 -0.041 0.000 0.768 85 P CB 0.489 32.173 31.700 -0.027 0.000 0.838 86 T N -2.444 112.064 114.554 -0.077 0.000 3.077 86 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 86 T C 0.844 175.593 174.700 0.083 0.000 1.146 86 T CA 1.112 63.201 62.100 -0.018 0.000 1.091 86 T CB -1.142 67.597 68.868 -0.215 0.000 0.892 86 T HN 0.523 nan 8.240 nan 0.000 0.533 87 T N -0.694 113.886 114.554 0.044 0.000 3.315 87 T HA 0.765 5.115 4.350 -0.000 0.000 0.275 87 T C -0.178 174.541 174.700 0.032 0.000 1.598 87 T CA -0.425 61.708 62.100 0.056 0.000 1.368 87 T CB -0.068 68.827 68.868 0.045 0.000 1.079 87 T HN 0.551 nan 8.240 nan 0.000 0.703 88 A N 2.136 124.976 122.820 0.032 0.000 2.587 88 A HA 0.862 5.182 4.320 -0.000 0.000 0.293 88 A C -2.910 174.667 177.584 -0.011 0.000 1.087 88 A CA -1.935 50.106 52.037 0.007 0.000 0.692 88 A CB 0.743 19.744 19.000 0.002 0.000 1.291 88 A HN 0.352 nan 8.150 nan 0.000 0.407 89 P HA 0.054 nan 4.420 nan 0.000 0.261 89 P C 1.041 178.269 177.300 -0.120 0.000 1.173 89 P CA 0.192 63.245 63.100 -0.079 0.000 0.760 89 P CB -0.016 31.637 31.700 -0.078 0.000 0.783 90 I N 1.364 121.805 120.570 -0.214 0.000 2.248 90 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 90 I C 1.847 177.751 176.117 -0.355 0.000 1.107 90 I CA 1.618 62.665 61.300 -0.422 0.000 1.373 90 I CB -1.153 36.321 38.000 -0.877 0.000 1.055 90 I HN 0.261 nan 8.210 nan 0.000 0.418 91 E N 0.804 120.831 120.200 -0.288 0.000 2.110 91 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 91 E C 2.081 178.534 176.600 -0.245 0.000 0.988 91 E CA 1.160 57.395 56.400 -0.275 0.000 0.804 91 E CB -0.037 29.533 29.700 -0.217 0.000 0.745 91 E HN 0.445 nan 8.360 nan 0.000 0.458 92 K N 0.337 120.640 120.400 -0.162 0.000 2.097 92 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 92 K C 2.079 178.620 176.600 -0.099 0.000 1.050 92 K CA 1.047 57.264 56.287 -0.117 0.000 0.938 92 K CB 0.110 32.568 32.500 -0.070 0.000 0.718 92 K HN 0.062 nan 8.250 nan 0.000 0.442 93 Q N -0.318 119.446 119.800 -0.061 0.000 2.050 93 Q HA -0.177 4.162 4.340 -0.000 0.000 0.202 93 Q C 2.217 178.193 176.000 -0.042 0.000 0.980 93 Q CA 1.535 57.342 55.803 0.007 0.000 0.840 93 Q CB -0.095 28.729 28.738 0.143 0.000 0.898 93 Q HN 0.211 nan 8.270 nan 0.000 0.424 94 R N 0.733 121.171 120.500 -0.103 0.000 2.091 94 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 94 R C 1.909 177.858 176.300 -0.586 0.000 1.136 94 R CA 1.427 57.322 56.100 -0.342 0.000 0.959 94 R CB 0.073 30.091 30.300 -0.471 0.000 0.856 94 R HN 0.253 nan 8.270 nan 0.000 0.437 95 E N -0.417 119.478 120.200 -0.509 0.000 2.150 95 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 95 E C 1.792 178.371 176.600 -0.035 0.000 0.985 95 E CA 0.994 57.181 56.400 -0.356 0.000 0.814 95 E CB 0.042 29.592 29.700 -0.250 0.000 0.752 95 E HN 0.462 nan 8.360 nan 0.000 0.466 96 A N 0.984 123.784 122.820 -0.035 0.000 1.968 96 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 96 A C 2.114 179.755 177.584 0.095 0.000 1.169 96 A CA 0.709 52.770 52.037 0.040 0.000 0.638 96 A CB -0.360 18.652 19.000 0.019 0.000 0.812 96 A HN 0.110 nan 8.150 nan 0.000 0.446 97 I N -2.408 118.212 120.570 0.083 0.000 2.353 97 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 97 I C 2.347 178.699 176.117 0.392 0.000 1.119 97 I CA 0.603 62.009 61.300 0.177 0.000 1.417 97 I CB -0.342 37.713 38.000 0.092 0.000 1.078 97 I HN 0.419 nan 8.210 nan 0.000 0.421 98 W N 1.874 123.243 121.300 0.115 0.000 2.301 98 W HA -0.237 4.423 4.660 -0.000 0.000 0.325 98 W C 2.578 179.194 176.519 0.162 0.000 1.250 98 W CA 1.220 58.682 57.345 0.194 0.000 1.261 98 W CB -1.405 28.115 29.460 0.099 0.000 1.157 98 W HN 0.169 nan 8.180 nan 0.000 0.473 99 N N 0.011 118.930 118.700 0.365 0.000 2.166 99 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 99 N C 1.653 177.262 175.510 0.165 0.000 1.019 99 N CA 1.768 54.951 53.050 0.222 0.000 0.856 99 N CB -0.684 37.905 38.487 0.170 0.000 0.993 99 N HN 0.283 nan 8.380 nan 0.000 0.426 100 K N 0.640 121.140 120.400 0.166 0.000 2.031 100 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 100 K C 1.695 178.326 176.600 0.053 0.000 1.049 100 K CA 0.729 57.082 56.287 0.110 0.000 0.939 100 K CB 0.051 32.612 32.500 0.102 0.000 0.717 100 K HN -0.126 nan 8.250 nan 0.000 0.438 101 V N 1.733 121.712 119.914 0.109 0.000 2.515 101 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 101 V C 2.072 178.137 176.094 -0.048 0.000 1.058 101 V CA 1.556 63.851 62.300 -0.007 0.000 1.064 101 V CB -0.372 31.476 31.823 0.041 0.000 0.675 101 V HN 0.338 nan 8.190 nan 0.000 0.461 102 K N 0.161 120.588 120.400 0.045 0.000 2.059 102 K HA -0.251 4.069 4.320 -0.000 0.000 0.212 102 K C 2.310 178.933 176.600 0.039 0.000 1.050 102 K CA 2.177 58.486 56.287 0.037 0.000 0.927 102 K CB -0.456 32.090 32.500 0.076 0.000 0.714 102 K HN 0.617 nan 8.250 nan 0.000 0.447 103 T N -0.802 113.780 114.554 0.046 0.000 3.043 103 T HA -0.010 4.340 4.350 -0.000 0.000 0.263 103 T C 1.772 176.497 174.700 0.041 0.000 1.094 103 T CA 0.595 62.739 62.100 0.075 0.000 1.127 103 T CB -0.002 68.945 68.868 0.130 0.000 0.905 103 T HN 0.076 nan 8.240 nan 0.000 0.490 104 M N 0.166 119.688 119.600 -0.130 0.000 2.200 104 M HA 0.155 4.635 4.480 -0.000 0.000 0.265 104 M C 2.217 178.405 176.300 -0.186 0.000 1.066 104 M CA 1.400 56.497 55.300 -0.338 0.000 1.127 104 M CB -0.356 31.879 32.600 -0.609 0.000 1.379 104 M HN 0.288 nan 8.290 nan 0.000 0.420 105 I N 0.095 120.573 120.570 -0.153 0.000 2.315 105 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 105 I C 2.585 178.588 176.117 -0.191 0.000 1.117 105 I CA 1.178 62.395 61.300 -0.138 0.000 1.404 105 I CB -0.418 37.536 38.000 -0.076 0.000 1.071 105 I HN 0.307 nan 8.210 nan 0.000 0.419 106 K N 1.393 121.715 120.400 -0.130 0.000 2.063 106 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 106 K C 2.196 178.646 176.600 -0.249 0.000 1.048 106 K CA 1.614 57.743 56.287 -0.262 0.000 0.928 106 K CB -0.090 32.399 32.500 -0.020 0.000 0.713 106 K HN 0.297 nan 8.250 nan 0.000 0.442 107 A N 1.055 123.828 122.820 -0.078 0.000 1.902 107 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 107 A C 2.324 179.859 177.584 -0.081 0.000 1.181 107 A CA 1.857 53.886 52.037 -0.013 0.000 0.623 107 A CB -0.769 18.350 19.000 0.198 0.000 0.818 107 A HN 0.481 nan 8.150 nan 0.000 0.443 108 A N -0.078 122.674 122.820 -0.113 0.000 1.908 108 A HA 0.118 4.437 4.320 -0.000 0.000 0.218 108 A C 2.505 179.970 177.584 -0.197 0.000 1.181 108 A CA 2.202 54.158 52.037 -0.135 0.000 0.627 108 A CB -1.034 17.882 19.000 -0.140 0.000 0.818 108 A HN 1.072 nan 8.150 nan 0.000 0.445 109 A N -0.193 122.430 122.820 -0.328 0.000 1.883 109 A HA -0.204 4.115 4.320 -0.000 0.000 0.217 109 A C 1.912 179.337 177.584 -0.265 0.000 1.186 109 A CA 1.714 53.507 52.037 -0.408 0.000 0.624 109 A CB -0.566 17.852 19.000 -0.971 0.000 0.822 109 A HN 0.630 nan 8.150 nan 0.000 0.444 110 E N -0.580 119.478 120.200 -0.236 0.000 2.347 110 E HA 0.055 4.405 4.350 -0.000 0.000 0.196 110 E C 1.856 178.392 176.600 -0.106 0.000 1.008 110 E CA 0.520 56.835 56.400 -0.142 0.000 0.852 110 E CB -0.149 29.483 29.700 -0.114 0.000 0.783 110 E HN 0.616 nan 8.360 nan 0.000 0.505 111 A N 0.262 123.016 122.820 -0.109 0.000 2.208 111 A HA 0.226 4.546 4.320 -0.000 0.000 0.209 111 A C 1.657 179.183 177.584 -0.095 0.000 1.161 111 A CA 0.798 52.781 52.037 -0.089 0.000 0.782 111 A CB -0.144 18.810 19.000 -0.077 0.000 0.816 111 A HN 0.304 nan 8.150 nan 0.000 0.477 112 G N -1.865 106.868 108.800 -0.112 0.000 2.131 112 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.223 112 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.223 112 G C 0.213 175.028 174.900 -0.141 0.000 0.990 112 G CA -0.104 44.929 45.100 -0.110 0.000 0.671 112 G HN 0.542 nan 8.290 nan 0.000 0.521 113 C N -0.097 119.109 119.300 -0.157 0.000 2.689 113 C HA 0.382 4.842 4.460 -0.000 0.000 0.409 113 C C 1.825 176.651 174.990 -0.274 0.000 1.293 113 C CA 0.789 59.695 59.018 -0.188 0.000 2.136 113 C CB 0.350 27.997 27.740 -0.155 0.000 2.719 113 C HN 0.673 nan 8.230 nan 0.000 0.644 114 N N 0.402 118.857 118.700 -0.409 0.000 2.397 114 N HA 0.310 5.050 4.740 -0.000 0.000 0.190 114 N C -0.565 174.632 175.510 -0.522 0.000 1.099 114 N CA 0.278 52.851 53.050 -0.794 0.000 0.876 114 N CB 0.215 37.747 38.487 -1.591 0.000 1.143 114 N HN 0.545 nan 8.380 nan 0.000 0.468 115 I N 0.699 121.102 120.570 -0.278 0.000 2.582 115 I HA 0.434 4.604 4.170 -0.000 0.000 0.292 115 I C -1.173 174.872 176.117 -0.120 0.000 1.066 115 I CA -1.019 60.202 61.300 -0.131 0.000 1.053 115 I CB 2.748 40.751 38.000 0.004 0.000 1.241 115 I HN -0.307 nan 8.210 nan 0.000 0.421 116 V N 4.421 124.232 119.914 -0.171 0.000 2.709 116 V HA 0.450 4.570 4.120 -0.000 0.000 0.308 116 V C -1.071 174.850 176.094 -0.288 0.000 1.062 116 V CA -0.560 61.631 62.300 -0.182 0.000 0.901 116 V CB 2.173 33.891 31.823 -0.175 0.000 1.003 116 V HN 0.907 nan 8.190 nan 0.000 0.425 117 C N 4.264 123.407 119.300 -0.262 0.000 2.626 117 C HA 0.866 5.326 4.460 -0.000 0.000 0.310 117 C C 0.627 175.480 174.990 -0.228 0.000 1.191 117 C CA 0.104 58.925 59.018 -0.329 0.000 1.517 117 C CB 1.440 28.909 27.740 -0.453 0.000 2.102 117 C HN 1.106 nan 8.230 nan 0.000 0.479 118 T N 2.857 117.251 114.554 -0.267 0.000 2.862 118 T HA 0.494 4.843 4.350 -0.000 0.000 0.276 118 T C 0.093 174.756 174.700 -0.062 0.000 0.974 118 T CA -0.364 61.579 62.100 -0.262 0.000 0.966 118 T CB 1.089 69.615 68.868 -0.570 0.000 1.072 118 T HN 0.955 nan 8.240 nan 0.000 0.538 119 Q N 0.332 120.134 119.800 0.003 0.000 2.397 119 Q HA 0.276 4.616 4.340 -0.000 0.000 0.193 119 Q C -0.020 176.052 176.000 0.120 0.000 1.083 119 Q CA -0.762 55.077 55.803 0.059 0.000 1.108 119 Q CB 0.430 29.175 28.738 0.011 0.000 1.172 119 Q HN 0.847 nan 8.270 nan 0.000 0.617 120 E N -0.459 119.800 120.200 0.098 0.000 2.384 120 E HA 0.220 4.569 4.350 -0.000 0.000 0.266 120 E C -0.440 176.272 176.600 0.187 0.000 1.012 120 E CA 0.651 57.140 56.400 0.147 0.000 0.901 120 E CB 0.209 29.997 29.700 0.147 0.000 0.967 120 E HN 0.767 nan 8.360 nan 0.000 0.435 121 A N 5.439 128.384 122.820 0.208 0.000 2.640 121 A HA -0.153 4.167 4.320 -0.000 0.000 0.300 121 A C 0.805 178.431 177.584 0.070 0.000 1.499 121 A CA 1.203 53.316 52.037 0.127 0.000 0.759 121 A CB -2.210 16.859 19.000 0.114 0.000 1.048 121 A HN 0.877 nan 8.150 nan 0.000 0.450 122 W N -1.040 120.281 121.300 0.034 0.000 2.525 122 W HA -0.003 4.656 4.660 -0.000 0.000 0.259 122 W C 1.010 177.547 176.519 0.031 0.000 1.253 122 W CA 1.113 58.467 57.345 0.014 0.000 1.262 122 W CB -1.104 28.378 29.460 0.038 0.000 1.122 122 W HN 0.519 nan 8.180 nan 0.000 0.607 123 T N 1.714 115.819 114.554 -0.748 0.000 3.088 123 T HA 0.085 4.435 4.350 -0.000 0.000 0.259 123 T C 0.765 175.197 174.700 -0.447 0.000 1.122 123 T CA 0.806 62.418 62.100 -0.813 0.000 1.095 123 T CB -0.221 68.246 68.868 -0.668 0.000 0.930 123 T HN 0.290 nan 8.240 nan 0.000 0.508 124 M N 0.129 119.439 119.600 -0.482 0.000 2.667 124 M HA 0.699 5.179 4.480 -0.000 0.000 0.286 124 M C -3.032 172.988 176.300 -0.467 0.000 1.270 124 M CA -2.368 52.436 55.300 -0.826 0.000 0.826 124 M CB 1.836 33.576 32.600 -1.434 0.000 1.743 124 M HN -0.396 nan 8.290 nan 0.000 0.460 125 P HA 0.155 nan 4.420 nan 0.000 0.274 125 P C -0.946 176.321 177.300 -0.054 0.000 1.231 125 P CA 0.007 63.031 63.100 -0.125 0.000 0.790 125 P CB 0.366 32.053 31.700 -0.021 0.000 0.951 126 F N 1.758 121.671 119.950 -0.060 0.000 2.677 126 F HA 0.279 4.805 4.527 -0.000 0.000 0.358 126 F C 0.832 176.568 175.800 -0.106 0.000 1.266 126 F CA 0.207 58.167 58.000 -0.068 0.000 1.262 126 F CB -0.871 38.162 39.000 0.056 0.000 1.684 126 F HN 0.386 nan 8.300 nan 0.000 0.671 127 A N 2.367 124.958 122.820 -0.382 0.000 2.751 127 A HA 0.766 5.086 4.320 -0.000 0.000 0.201 127 A C -0.989 175.964 177.584 -1.053 0.000 1.619 127 A CA -0.142 51.547 52.037 -0.580 0.000 1.607 127 A CB 0.399 19.314 19.000 -0.141 0.000 1.580 127 A HN 0.310 nan 8.150 nan 0.000 0.499 139 F N 1.494 121.426 119.950 -0.030 0.000 2.664 139 F HA 0.310 4.837 4.527 -0.000 0.000 0.296 139 F C 1.339 177.124 175.800 -0.025 0.000 1.125 139 F CA 0.480 58.450 58.000 -0.049 0.000 1.444 139 F CB 0.340 39.302 39.000 -0.064 0.000 1.114 139 F HN -0.094 nan 8.300 nan 0.000 0.576 140 A N 1.590 124.500 122.820 0.151 0.000 2.488 140 A HA 0.385 4.705 4.320 -0.000 0.000 0.249 140 A C 0.066 177.702 177.584 0.086 0.000 1.083 140 A CA -0.053 52.050 52.037 0.109 0.000 0.768 140 A CB -0.320 18.731 19.000 0.085 0.000 1.017 140 A HN 0.508 nan 8.150 nan 0.000 0.496 141 E N 1.872 122.132 120.200 0.100 0.000 2.433 141 E HA 0.445 4.795 4.350 -0.000 0.000 0.278 141 E C -1.186 175.472 176.600 0.095 0.000 0.976 141 E CA -1.054 55.401 56.400 0.092 0.000 0.793 141 E CB 0.870 30.636 29.700 0.109 0.000 1.311 141 E HN 0.604 nan 8.360 nan 0.000 0.460 142 E N 0.216 120.461 120.200 0.075 0.000 2.452 142 E HA 0.037 4.387 4.350 -0.000 0.000 0.261 142 E C 0.601 177.234 176.600 0.055 0.000 0.987 142 E CA 0.458 56.891 56.400 0.055 0.000 0.926 142 E CB 1.040 30.753 29.700 0.022 0.000 0.934 142 E HN 0.656 nan 8.360 nan 0.000 0.452 143 A N 3.841 126.687 122.820 0.043 0.000 1.877 143 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 143 A C 1.955 179.535 177.584 -0.007 0.000 1.186 143 A CA 1.924 53.996 52.037 0.059 0.000 0.620 143 A CB -0.155 18.897 19.000 0.087 0.000 0.822 143 A HN 0.785 nan 8.150 nan 0.000 0.443 144 E N -1.023 119.043 120.200 -0.224 0.000 2.251 144 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 144 E C 0.771 177.246 176.600 -0.208 0.000 0.964 144 E CA 0.548 56.644 56.400 -0.507 0.000 0.868 144 E CB 0.099 29.196 29.700 -1.004 0.000 0.828 144 E HN 0.645 nan 8.360 nan 0.000 0.481 145 N N 0.470 119.104 118.700 -0.110 0.000 2.205 145 N HA 0.087 4.827 4.740 -0.000 0.000 0.201 145 N C 0.438 175.958 175.510 0.017 0.000 1.128 145 N CA 0.245 53.270 53.050 -0.042 0.000 0.867 145 N CB 1.127 39.588 38.487 -0.043 0.000 0.996 145 N HN -0.010 nan 8.380 nan 0.000 0.503 146 G N 2.585 111.414 108.800 0.047 0.000 2.554 146 G HA2 0.106 4.066 3.960 -0.000 0.000 0.238 146 G HA3 0.106 4.066 3.960 -0.000 0.000 0.238 146 G C -1.065 173.917 174.900 0.136 0.000 1.259 146 G CA -0.679 44.481 45.100 0.101 0.000 0.843 146 G HN -0.039 nan 8.290 nan 0.000 0.582 147 P HA -0.115 nan 4.420 nan 0.000 0.218 147 P C 1.691 179.146 177.300 0.259 0.000 1.148 147 P CA 1.456 64.715 63.100 0.266 0.000 0.822 147 P CB 0.072 32.003 31.700 0.386 0.000 0.784 148 T N -0.584 114.176 114.554 0.342 0.000 2.812 148 T HA -0.077 4.273 4.350 -0.000 0.000 0.264 148 T C 1.865 176.554 174.700 -0.018 0.000 1.042 148 T CA 2.010 64.221 62.100 0.185 0.000 1.140 148 T CB -1.204 67.928 68.868 0.440 0.000 0.870 148 T HN 0.195 nan 8.240 nan 0.000 0.445 149 T N 2.351 116.986 114.554 0.135 0.000 2.777 149 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 149 T C 2.026 176.721 174.700 -0.009 0.000 1.040 149 T CA 0.764 62.925 62.100 0.100 0.000 1.141 149 T CB -0.101 68.912 68.868 0.243 0.000 0.868 149 T HN 0.262 nan 8.240 nan 0.000 0.444 150 K N 1.202 121.598 120.400 -0.008 0.000 2.057 150 K HA 0.026 4.346 4.320 -0.000 0.000 0.207 150 K C 2.300 178.836 176.600 -0.107 0.000 1.049 150 K CA 0.809 57.075 56.287 -0.035 0.000 0.931 150 K CB -0.474 32.023 32.500 -0.005 0.000 0.714 150 K HN 0.320 nan 8.250 nan 0.000 0.440 151 M N 0.614 120.092 119.600 -0.204 0.000 2.132 151 M HA -0.112 4.367 4.480 -0.000 0.000 0.263 151 M C 1.769 177.889 176.300 -0.299 0.000 1.065 151 M CA 1.391 56.493 55.300 -0.329 0.000 1.122 151 M CB -0.287 31.876 32.600 -0.727 0.000 1.365 151 M HN 0.005 nan 8.290 nan 0.000 0.411 152 L N 0.875 121.920 121.223 -0.298 0.000 2.240 152 L HA 0.105 4.445 4.340 -0.000 0.000 0.211 152 L C 2.647 179.405 176.870 -0.186 0.000 1.106 152 L CA 1.575 56.248 54.840 -0.278 0.000 0.793 152 L CB -1.245 40.583 42.059 -0.385 0.000 0.927 152 L HN 0.352 nan 8.230 nan 0.000 0.446 153 A N -0.924 121.816 122.820 -0.133 0.000 1.902 153 A HA -0.206 4.113 4.320 -0.000 0.000 0.217 153 A C 2.186 179.712 177.584 -0.097 0.000 1.181 153 A CA 1.561 53.551 52.037 -0.078 0.000 0.623 153 A CB -0.428 18.554 19.000 -0.030 0.000 0.818 153 A HN 0.488 nan 8.150 nan 0.000 0.443 154 E N -0.228 119.900 120.200 -0.121 0.000 2.118 154 E HA -0.162 4.187 4.350 -0.000 0.000 0.195 154 E C 1.922 178.400 176.600 -0.203 0.000 0.992 154 E CA 1.141 57.458 56.400 -0.139 0.000 0.804 154 E CB -0.268 29.350 29.700 -0.136 0.000 0.741 154 E HN 0.640 nan 8.360 nan 0.000 0.458 155 L N 0.264 121.351 121.223 -0.225 0.000 2.072 155 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 155 L C 2.601 179.343 176.870 -0.213 0.000 1.079 155 L CA 0.796 55.450 54.840 -0.310 0.000 0.752 155 L CB -0.465 41.484 42.059 -0.183 0.000 0.906 155 L HN 0.135 nan 8.230 nan 0.000 0.436 156 A N 0.027 122.779 122.820 -0.113 0.000 1.908 156 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 156 A C 2.438 180.003 177.584 -0.033 0.000 1.181 156 A CA 1.861 53.871 52.037 -0.044 0.000 0.627 156 A CB -0.417 18.557 19.000 -0.043 0.000 0.818 156 A HN 0.276 nan 8.150 nan 0.000 0.445 157 K N -0.424 119.934 120.400 -0.070 0.000 2.025 157 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 157 K C 2.240 178.796 176.600 -0.074 0.000 1.049 157 K CA 1.173 57.428 56.287 -0.054 0.000 0.933 157 K CB -0.326 32.139 32.500 -0.059 0.000 0.714 157 K HN 0.353 nan 8.250 nan 0.000 0.438 158 A N 0.223 122.937 122.820 -0.176 0.000 1.902 158 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 158 A C 1.624 179.128 177.584 -0.134 0.000 1.181 158 A CA 1.174 53.071 52.037 -0.233 0.000 0.623 158 A CB -0.671 18.064 19.000 -0.443 0.000 0.818 158 A HN 0.491 nan 8.150 nan 0.000 0.443 159 Y N -1.317 118.967 120.300 -0.026 0.000 2.461 159 Y HA 0.101 4.651 4.550 -0.000 0.000 0.277 159 Y C 0.908 176.800 175.900 -0.014 0.000 1.182 159 Y CA -0.030 58.053 58.100 -0.029 0.000 1.276 159 Y CB 0.047 38.477 38.460 -0.050 0.000 1.087 159 Y HN 0.448 nan 8.280 nan 0.000 0.519 160 N N 2.025 120.802 118.700 0.128 0.000 2.699 160 N HA -0.230 4.510 4.740 -0.000 0.000 0.256 160 N C -0.888 174.717 175.510 0.159 0.000 0.993 160 N CA 1.104 54.231 53.050 0.129 0.000 0.759 160 N CB -1.074 37.490 38.487 0.129 0.000 0.906 160 N HN 0.615 nan 8.380 nan 0.000 0.541 161 M N -2.780 116.894 119.600 0.124 0.000 2.446 161 M HA 0.533 5.013 4.480 -0.000 0.000 0.294 161 M C -0.481 175.864 176.300 0.076 0.000 1.158 161 M CA -1.165 54.181 55.300 0.077 0.000 0.899 161 M CB 1.788 34.370 32.600 -0.030 0.000 1.687 161 M HN -0.220 nan 8.290 nan 0.000 0.455 162 V N 3.619 123.597 119.914 0.107 0.000 2.585 162 V HA 0.266 4.386 4.120 -0.000 0.000 0.296 162 V C -0.032 176.016 176.094 -0.076 0.000 1.035 162 V CA 0.241 62.564 62.300 0.038 0.000 1.084 162 V CB 0.569 32.450 31.823 0.096 0.000 0.953 162 V HN 0.706 nan 8.190 nan 0.000 0.483 163 I N 5.990 126.492 120.570 -0.113 0.000 2.436 163 I HA 0.487 4.657 4.170 -0.000 0.000 0.289 163 I C -0.547 175.455 176.117 -0.192 0.000 1.010 163 I CA -0.333 60.864 61.300 -0.172 0.000 1.098 163 I CB 1.861 39.763 38.000 -0.165 0.000 1.266 163 I HN 0.423 nan 8.210 nan 0.000 0.434 164 I N 6.231 126.631 120.570 -0.284 0.000 2.378 164 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 164 I C -0.406 175.622 176.117 -0.148 0.000 0.992 164 I CA -0.393 60.737 61.300 -0.283 0.000 1.154 164 I CB 1.114 38.797 38.000 -0.529 0.000 1.315 164 I HN 0.660 nan 8.210 nan 0.000 0.448 165 H N 2.479 121.437 119.070 -0.186 0.000 2.865 165 H HA 0.717 5.273 4.556 -0.000 0.000 0.372 165 H C -1.106 174.270 175.328 0.080 0.000 1.173 165 H CA -1.026 54.964 56.048 -0.095 0.000 1.147 165 H CB 1.808 31.543 29.762 -0.044 0.000 1.805 165 H HN 0.400 nan 8.280 nan 0.000 0.553 166 S N 2.504 118.306 115.700 0.170 0.000 2.456 166 S HA 0.591 5.061 4.470 -0.000 0.000 0.316 166 S C -0.595 174.143 174.600 0.228 0.000 1.089 166 S CA -0.626 57.649 58.200 0.125 0.000 1.101 166 S CB -0.308 62.975 63.200 0.138 0.000 0.995 166 S HN 0.700 nan 8.310 nan 0.000 0.468 167 I N 1.511 122.126 120.570 0.075 0.000 2.994 167 I HA 0.568 4.738 4.170 -0.000 0.000 0.306 167 I C -1.206 174.952 176.117 0.069 0.000 1.195 167 I CA -1.384 59.960 61.300 0.074 0.000 1.001 167 I CB 1.640 39.685 38.000 0.076 0.000 1.244 167 I HN 0.473 nan 8.210 nan 0.000 0.437 168 L N 2.965 124.227 121.223 0.064 0.000 2.433 168 L HA 0.266 4.606 4.340 -0.000 0.000 0.275 168 L C 0.358 177.297 176.870 0.115 0.000 1.128 168 L CA 0.357 55.247 54.840 0.082 0.000 0.875 168 L CB 0.374 42.471 42.059 0.064 0.000 1.171 168 L HN 0.708 nan 8.230 nan 0.000 0.463 169 E N 5.385 125.680 120.200 0.159 0.000 2.249 169 E HA 0.266 4.615 4.350 -0.000 0.000 0.280 169 E C -0.657 176.074 176.600 0.218 0.000 1.016 169 E CA -0.776 55.736 56.400 0.187 0.000 0.830 169 E CB 1.133 30.962 29.700 0.215 0.000 1.081 169 E HN 0.430 nan 8.360 nan 0.000 0.395 170 R N 3.243 123.847 120.500 0.174 0.000 2.343 170 R HA 0.133 4.473 4.340 -0.000 0.000 0.320 170 R C -1.240 175.171 176.300 0.186 0.000 0.956 170 R CA -0.646 55.554 56.100 0.166 0.000 0.836 170 R CB 0.972 31.329 30.300 0.096 0.000 1.151 170 R HN 0.452 nan 8.270 nan 0.000 0.450 171 D N 5.397 125.956 120.400 0.264 0.000 2.456 171 D HA 0.085 4.725 4.640 -0.000 0.000 0.219 171 D C 1.065 177.466 176.300 0.168 0.000 1.126 171 D CA -0.283 53.871 54.000 0.257 0.000 0.890 171 D CB 0.979 42.037 40.800 0.430 0.000 1.025 171 D HN 0.483 nan 8.370 nan 0.000 0.511 172 M N 2.023 121.677 119.600 0.089 0.000 2.492 172 M HA -0.030 4.450 4.480 -0.000 0.000 0.262 172 M C 1.240 177.527 176.300 -0.021 0.000 1.090 172 M CA 0.714 56.035 55.300 0.034 0.000 1.110 172 M CB -0.202 32.407 32.600 0.015 0.000 1.407 172 M HN 0.405 nan 8.290 nan 0.000 0.470 173 E N -0.006 120.148 120.200 -0.077 0.000 2.112 173 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 173 E C 0.182 176.542 176.600 -0.400 0.000 0.979 173 E CA 0.986 57.206 56.400 -0.300 0.000 0.814 173 E CB -0.275 29.115 29.700 -0.516 0.000 0.762 173 E HN 0.657 nan 8.360 nan 0.000 0.460 174 H N -0.410 118.707 119.070 0.078 0.000 2.421 174 H HA 0.386 4.942 4.556 -0.000 0.000 0.241 174 H C 0.515 175.908 175.328 0.108 0.000 1.428 174 H CA 0.192 56.299 56.048 0.099 0.000 1.136 174 H CB 0.646 30.485 29.762 0.129 0.000 1.612 174 H HN 0.260 nan 8.280 nan 0.000 0.537 175 G N 1.402 110.269 108.800 0.112 0.000 2.147 175 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.244 175 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.244 175 G C 0.299 175.239 174.900 0.067 0.000 1.005 175 G CA 0.192 45.339 45.100 0.079 0.000 0.713 175 G HN 0.683 nan 8.290 nan 0.000 0.515 176 E N -1.184 119.064 120.200 0.081 0.000 2.722 176 E HA -0.254 4.096 4.350 -0.000 0.000 0.265 176 E C 0.824 177.457 176.600 0.055 0.000 1.081 176 E CA 0.862 57.302 56.400 0.066 0.000 0.781 176 E CB -2.386 27.331 29.700 0.028 0.000 1.372 176 E HN 1.390 nan 8.360 nan 0.000 0.423 177 T N -1.259 113.348 114.554 0.089 0.000 2.918 177 T HA 0.489 4.838 4.350 -0.000 0.000 0.302 177 T C 0.618 175.259 174.700 -0.098 0.000 1.045 177 T CA -0.406 61.668 62.100 -0.043 0.000 1.114 177 T CB 1.391 70.226 68.868 -0.055 0.000 0.965 177 T HN 0.182 nan 8.240 nan 0.000 0.540 178 I N 2.219 122.611 120.570 -0.297 0.000 2.353 178 I HA 0.455 4.625 4.170 -0.000 0.000 0.293 178 I C -0.726 175.125 176.117 -0.444 0.000 0.992 178 I CA -0.683 60.492 61.300 -0.207 0.000 1.268 178 I CB 0.966 38.895 38.000 -0.119 0.000 1.387 178 I HN 0.684 nan 8.210 nan 0.000 0.478 179 W N 4.730 126.038 121.300 0.012 0.000 2.950 179 W HA 0.376 5.036 4.660 -0.000 0.000 0.340 179 W C -0.231 176.287 176.519 -0.002 0.000 1.139 179 W CA -0.660 56.685 57.345 0.000 0.000 1.188 179 W CB 1.038 30.498 29.460 -0.000 0.000 1.426 179 W HN 0.253 nan 8.180 nan 0.000 0.531 180 N N 1.557 120.418 118.700 0.269 0.000 2.439 180 N HA 0.401 5.141 4.740 -0.000 0.000 0.249 180 N C -1.199 174.381 175.510 0.117 0.000 1.003 180 N CA 0.256 53.399 53.050 0.155 0.000 0.942 180 N CB 1.279 39.838 38.487 0.121 0.000 1.115 180 N HN 0.298 nan 8.380 nan 0.000 0.505 181 T N 0.974 115.577 114.554 0.083 0.000 2.861 181 T HA 0.590 4.940 4.350 -0.000 0.000 0.287 181 T C -0.448 174.245 174.700 -0.012 0.000 1.003 181 T CA -0.605 61.510 62.100 0.024 0.000 0.977 181 T CB 1.761 70.654 68.868 0.043 0.000 0.996 181 T HN 0.443 nan 8.240 nan 0.000 0.448 182 A N 2.459 125.265 122.820 -0.023 0.000 2.290 182 A HA 0.756 5.075 4.320 -0.000 0.000 0.310 182 A C -0.467 177.059 177.584 -0.095 0.000 1.202 182 A CA -0.545 51.457 52.037 -0.059 0.000 0.837 182 A CB 0.563 19.557 19.000 -0.011 0.000 1.139 182 A HN 0.670 nan 8.150 nan 0.000 0.509 183 V N 3.470 123.266 119.914 -0.198 0.000 2.448 183 V HA 0.353 4.473 4.120 -0.000 0.000 0.295 183 V C -0.333 175.645 176.094 -0.194 0.000 1.025 183 V CA -0.502 61.711 62.300 -0.145 0.000 0.859 183 V CB 1.643 33.425 31.823 -0.068 0.000 0.988 183 V HN 0.638 nan 8.190 nan 0.000 0.431 184 V N 6.791 126.473 119.914 -0.387 0.000 2.370 184 V HA 0.488 4.607 4.120 -0.000 0.000 0.279 184 V C -0.101 175.818 176.094 -0.291 0.000 1.029 184 V CA -0.287 61.726 62.300 -0.477 0.000 0.870 184 V CB 1.391 32.600 31.823 -1.023 0.000 0.984 184 V HN 0.663 nan 8.190 nan 0.000 0.451 185 I N 3.664 124.146 120.570 -0.147 0.000 2.377 185 I HA 0.375 4.544 4.170 -0.000 0.000 0.293 185 I C 0.601 176.679 176.117 -0.065 0.000 0.987 185 I CA -0.083 61.178 61.300 -0.064 0.000 1.185 185 I CB 1.899 39.895 38.000 -0.007 0.000 1.341 185 I HN 0.606 nan 8.210 nan 0.000 0.455 186 S N 3.974 119.652 115.700 -0.037 0.000 2.593 186 S HA 0.058 4.528 4.470 -0.000 0.000 0.269 186 S C 1.374 175.985 174.600 0.018 0.000 1.334 186 S CA -0.624 57.571 58.200 -0.009 0.000 1.015 186 S CB 0.520 63.717 63.200 -0.005 0.000 0.912 186 S HN 0.772 nan 8.310 nan 0.000 0.541 187 N N 2.070 120.804 118.700 0.056 0.000 2.573 187 N HA -0.105 4.635 4.740 -0.000 0.000 0.187 187 N C 1.370 176.908 175.510 0.047 0.000 1.107 187 N CA 1.119 54.223 53.050 0.090 0.000 0.918 187 N CB -0.666 37.953 38.487 0.219 0.000 0.966 187 N HN 0.546 nan 8.380 nan 0.000 0.448 188 S N -1.504 114.208 115.700 0.021 0.000 2.527 188 S HA 0.287 4.757 4.470 -0.000 0.000 0.222 188 S C 1.532 176.135 174.600 0.005 0.000 0.985 188 S CA 0.526 58.732 58.200 0.010 0.000 0.921 188 S CB -0.309 62.894 63.200 0.004 0.000 0.772 188 S HN 0.547 nan 8.310 nan 0.000 0.529 189 G N 1.196 109.999 108.800 0.006 0.000 2.213 189 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.226 189 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.226 189 G C 0.135 175.048 174.900 0.022 0.000 0.992 189 G CA -0.228 44.872 45.100 -0.001 0.000 0.632 189 G HN 0.572 nan 8.290 nan 0.000 0.511 190 R N -0.256 120.265 120.500 0.035 0.000 2.490 190 R HA 0.456 4.796 4.340 -0.000 0.000 0.278 190 R C 0.055 176.417 176.300 0.104 0.000 1.069 190 R CA -0.665 55.477 56.100 0.071 0.000 1.080 190 R CB 0.853 31.189 30.300 0.060 0.000 1.030 190 R HN 0.287 nan 8.270 nan 0.000 0.491 191 Y N 2.303 122.613 120.300 0.016 0.000 2.544 191 Y HA -0.029 4.521 4.550 -0.000 0.000 0.330 191 Y C 0.658 176.583 175.900 0.041 0.000 1.136 191 Y CA 0.378 58.494 58.100 0.026 0.000 1.417 191 Y CB 0.476 38.958 38.460 0.035 0.000 1.229 191 Y HN 0.556 nan 8.280 nan 0.000 0.532 192 L N 4.867 125.826 121.223 -0.440 0.000 2.253 192 L HA 0.368 4.708 4.340 -0.000 0.000 0.205 192 L C 1.106 177.745 176.870 -0.386 0.000 1.078 192 L CA 0.854 55.523 54.840 -0.286 0.000 0.805 192 L CB -0.089 41.892 42.059 -0.130 0.000 0.963 192 L HN 0.960 nan 8.230 nan 0.000 0.459 193 G N -0.147 108.152 108.800 -0.835 0.000 2.343 193 G HA2 0.169 4.129 3.960 -0.000 0.000 0.289 193 G HA3 0.169 4.129 3.960 -0.000 0.000 0.289 193 G C -1.921 172.877 174.900 -0.171 0.000 1.295 193 G CA -0.562 44.308 45.100 -0.383 0.000 0.869 193 G HN 0.047 nan 8.290 nan 0.000 0.522 194 K N -0.906 119.608 120.400 0.190 0.000 2.532 194 K HA 0.729 5.049 4.320 -0.000 0.000 0.265 194 K C -1.726 175.067 176.600 0.322 0.000 0.948 194 K CA -1.076 55.334 56.287 0.204 0.000 0.842 194 K CB 2.579 35.195 32.500 0.194 0.000 1.392 194 K HN 0.844 nan 8.250 nan 0.000 0.436 195 H N 0.807 119.968 119.070 0.150 0.000 2.679 195 H HA 0.482 5.038 4.556 -0.000 0.000 0.360 195 H C -1.385 173.974 175.328 0.052 0.000 1.105 195 H CA -0.663 55.459 56.048 0.124 0.000 1.196 195 H CB 1.680 31.578 29.762 0.227 0.000 1.636 195 H HN 0.632 nan 8.280 nan 0.000 0.531 196 R N 3.292 123.498 120.500 -0.491 0.000 2.460 196 R HA 0.246 4.586 4.340 -0.000 0.000 0.303 196 R C -0.465 175.520 176.300 -0.525 0.000 0.968 196 R CA -1.140 54.728 56.100 -0.387 0.000 0.889 196 R CB 1.417 31.555 30.300 -0.270 0.000 1.123 196 R HN 0.587 nan 8.270 nan 0.000 0.455 197 K N 2.113 122.386 120.400 -0.212 0.000 2.438 197 K HA -0.194 4.126 4.320 -0.000 0.000 0.270 197 K C 0.455 177.037 176.600 -0.029 0.000 1.095 197 K CA 0.319 56.569 56.287 -0.061 0.000 1.174 197 K CB 0.320 32.867 32.500 0.079 0.000 0.830 197 K HN 0.470 nan 8.250 nan 0.000 0.487 198 N N 2.240 120.944 118.700 0.006 0.000 2.300 198 N HA -0.061 4.679 4.740 -0.000 0.000 0.179 198 N C -0.349 175.003 175.510 -0.262 0.000 1.016 198 N CA 0.937 53.917 53.050 -0.117 0.000 0.876 198 N CB 0.146 38.554 38.487 -0.131 0.000 0.979 198 N HN 0.548 nan 8.380 nan 0.000 0.432 199 H N -0.310 118.840 119.070 0.134 0.000 2.727 199 H HA 0.321 4.877 4.556 -0.000 0.000 0.330 199 H C -0.600 174.880 175.328 0.252 0.000 0.986 199 H CA -0.658 55.517 56.048 0.213 0.000 1.251 199 H CB 1.605 31.550 29.762 0.305 0.000 1.493 199 H HN -0.097 nan 8.280 nan 0.000 0.515 200 I N 5.511 126.169 120.570 0.146 0.000 2.412 200 I HA 0.189 4.359 4.170 -0.000 0.000 0.296 200 I C -1.954 173.946 176.117 -0.362 0.000 0.987 200 I CA -2.345 58.920 61.300 -0.057 0.000 1.180 200 I CB 1.531 39.515 38.000 -0.027 0.000 1.340 200 I HN 0.364 nan 8.210 nan 0.000 0.455 201 P HA 0.154 nan 4.420 nan 0.000 0.271 201 P C -0.343 176.825 177.300 -0.220 0.000 1.233 201 P CA -0.312 62.356 63.100 -0.720 0.000 0.764 201 P CB 0.315 31.683 31.700 -0.553 0.000 0.825 214 E N 2.054 122.288 120.200 0.057 0.000 2.338 214 E HA 0.428 4.778 4.350 -0.000 0.000 0.272 214 E C 0.253 176.968 176.600 0.193 0.000 1.029 214 E CA -0.333 56.119 56.400 0.087 0.000 0.872 214 E CB 0.620 30.314 29.700 -0.010 0.000 1.015 214 E HN 0.795 nan 8.360 nan 0.000 0.417 215 G N 2.088 110.961 108.800 0.121 0.000 2.432 215 G HA2 0.025 3.985 3.960 -0.000 0.000 0.239 215 G HA3 0.025 3.985 3.960 -0.000 0.000 0.239 215 G C 0.392 175.269 174.900 -0.038 0.000 1.291 215 G CA -0.506 44.620 45.100 0.042 0.000 0.863 215 G HN 0.621 nan 8.290 nan 0.000 0.560 216 N N -0.636 117.989 118.700 -0.125 0.000 2.235 216 N HA -0.002 4.738 4.740 -0.000 0.000 0.231 216 N C 1.119 176.559 175.510 -0.117 0.000 1.177 216 N CA 0.296 53.280 53.050 -0.111 0.000 0.874 216 N CB 0.553 38.965 38.487 -0.125 0.000 1.097 216 N HN 0.415 nan 8.380 nan 0.000 0.518 217 T N -4.180 110.320 114.554 -0.089 0.000 3.105 217 T HA 0.511 4.860 4.350 -0.000 0.000 0.253 217 T C 1.108 175.811 174.700 0.005 0.000 1.047 217 T CA 0.067 62.155 62.100 -0.021 0.000 0.944 217 T CB -0.131 68.765 68.868 0.047 0.000 1.016 217 T HN 0.384 nan 8.240 nan 0.000 0.544 218 G N 2.161 110.934 108.800 -0.044 0.000 2.531 218 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.274 218 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.274 218 G C -0.391 174.285 174.900 -0.374 0.000 1.159 218 G CA 0.080 45.123 45.100 -0.095 0.000 0.969 218 G HN 0.720 nan 8.290 nan 0.000 0.554 219 H N 1.794 120.723 119.070 -0.236 0.000 2.511 219 H HA 0.482 5.038 4.556 -0.000 0.000 0.228 219 H C -2.384 172.833 175.328 -0.184 0.000 1.424 219 H CA -0.516 55.263 56.048 -0.448 0.000 1.321 219 H CB 1.133 30.451 29.762 -0.740 0.000 1.720 219 H HN 0.497 nan 8.280 nan 0.000 0.512 220 P HA 0.078 nan 4.420 nan 0.000 0.275 220 P C -0.232 176.942 177.300 -0.209 0.000 1.227 220 P CA -0.235 62.724 63.100 -0.235 0.000 0.781 220 P CB 2.042 33.491 31.700 -0.417 0.000 0.906 221 V N 3.921 123.685 119.914 -0.251 0.000 2.448 221 V HA 0.305 4.425 4.120 -0.000 0.000 0.295 221 V C -0.099 175.817 176.094 -0.296 0.000 1.025 221 V CA -0.459 61.764 62.300 -0.128 0.000 0.859 221 V CB 0.705 32.552 31.823 0.039 0.000 0.988 221 V HN 0.316 nan 8.190 nan 0.000 0.431 222 F N 2.463 122.423 119.950 0.016 0.000 2.404 222 F HA 0.369 4.896 4.527 -0.000 0.000 0.358 222 F C 0.759 176.564 175.800 0.009 0.000 1.120 222 F CA -0.404 57.594 58.000 -0.003 0.000 1.144 222 F CB 0.810 39.795 39.000 -0.026 0.000 1.133 222 F HN 0.497 nan 8.300 nan 0.000 0.495 223 E N 3.228 123.497 120.200 0.115 0.000 2.052 223 E HA 0.206 4.556 4.350 -0.000 0.000 0.283 223 E C -0.247 176.392 176.600 0.064 0.000 1.071 223 E CA -0.310 56.136 56.400 0.075 0.000 0.851 223 E CB 0.574 30.292 29.700 0.031 0.000 1.066 223 E HN 0.736 nan 8.360 nan 0.000 0.396 224 T N 0.277 114.867 114.554 0.061 0.000 2.938 224 T HA 0.191 4.541 4.350 -0.000 0.000 0.285 224 T C 0.993 175.641 174.700 -0.087 0.000 1.028 224 T CA -0.627 61.475 62.100 0.005 0.000 1.005 224 T CB 1.396 70.301 68.868 0.062 0.000 1.157 224 T HN 0.546 nan 8.240 nan 0.000 0.550 225 E N -0.352 119.689 120.200 -0.266 0.000 2.516 225 E HA 0.021 4.370 4.350 -0.000 0.000 0.199 225 E C -0.185 176.089 176.600 -0.544 0.000 1.069 225 E CA 0.551 56.692 56.400 -0.432 0.000 0.876 225 E CB -0.429 28.934 29.700 -0.562 0.000 0.843 225 E HN 0.619 nan 8.360 nan 0.000 0.530 226 F N 0.906 120.869 119.950 0.022 0.000 2.772 226 F HA 0.503 5.030 4.527 -0.000 0.000 0.302 226 F C 0.775 176.595 175.800 0.033 0.000 1.136 226 F CA 0.055 58.067 58.000 0.021 0.000 1.322 226 F CB 1.227 40.236 39.000 0.014 0.000 0.967 226 F HN 0.184 nan 8.300 nan 0.000 0.513 227 G N 0.598 109.482 108.800 0.140 0.000 2.423 227 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.684 227 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.684 227 G C -1.054 173.920 174.900 0.123 0.000 1.309 227 G CA -1.379 43.795 45.100 0.123 0.000 0.950 227 G HN 0.047 nan 8.290 nan 0.000 0.587 228 K N 0.603 121.073 120.400 0.117 0.000 2.284 228 K HA 0.487 4.807 4.320 -0.000 0.000 0.287 228 K C 0.169 176.854 176.600 0.142 0.000 1.081 228 K CA -0.150 56.211 56.287 0.123 0.000 0.910 228 K CB 0.727 33.289 32.500 0.103 0.000 1.088 228 K HN 0.404 nan 8.250 nan 0.000 0.478 229 L N 1.866 123.204 121.223 0.192 0.000 2.334 229 L HA 0.768 5.108 4.340 -0.000 0.000 0.273 229 L C -0.128 176.890 176.870 0.247 0.000 1.013 229 L CA -0.961 54.013 54.840 0.225 0.000 0.816 229 L CB 1.781 43.997 42.059 0.263 0.000 1.278 229 L HN 0.631 nan 8.230 nan 0.000 0.431 230 A N 1.909 124.807 122.820 0.129 0.000 2.527 230 A HA 0.895 5.214 4.320 -0.000 0.000 0.293 230 A C -1.311 176.192 177.584 -0.134 0.000 1.117 230 A CA -0.559 51.460 52.037 -0.029 0.000 0.723 230 A CB 2.221 21.048 19.000 -0.288 0.000 1.313 230 A HN 0.363 nan 8.150 nan 0.000 0.411 231 V N 2.129 121.862 119.914 -0.302 0.000 2.482 231 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 231 V C -0.669 175.204 176.094 -0.369 0.000 1.026 231 V CA -0.847 61.338 62.300 -0.191 0.000 0.856 231 V CB 1.610 33.447 31.823 0.023 0.000 1.001 231 V HN 0.830 nan 8.190 nan 0.000 0.424 232 N N 5.254 123.682 118.700 -0.453 0.000 2.414 232 N HA 0.397 5.137 4.740 -0.000 0.000 0.256 232 N C -0.580 174.874 175.510 -0.094 0.000 1.029 232 N CA -0.353 52.500 53.050 -0.329 0.000 0.948 232 N CB 0.923 38.899 38.487 -0.852 0.000 1.102 232 N HN 0.652 nan 8.380 nan 0.000 0.496 233 I N 4.114 124.721 120.570 0.062 0.000 2.301 233 I HA 0.097 4.267 4.170 -0.000 0.000 0.292 233 I C 1.550 177.753 176.117 0.143 0.000 1.046 233 I CA -0.522 60.836 61.300 0.097 0.000 1.282 233 I CB 0.208 38.263 38.000 0.093 0.000 1.409 233 I HN 0.684 nan 8.210 nan 0.000 0.484 234 C N 5.901 125.290 119.300 0.148 0.000 1.976 234 C HA -0.404 4.056 4.460 -0.000 0.000 0.111 234 C C 2.132 177.247 174.990 0.209 0.000 0.830 234 C CA 1.576 60.718 59.018 0.206 0.000 0.873 234 C CB -1.633 26.257 27.740 0.249 0.000 3.215 234 C HN 0.869 nan 8.230 nan 0.000 1.057 235 Y N 2.229 122.628 120.300 0.166 0.000 2.365 235 Y HA -0.008 4.542 4.550 -0.000 0.000 0.287 235 Y C 2.078 178.090 175.900 0.187 0.000 1.162 235 Y CA 2.815 61.041 58.100 0.211 0.000 1.260 235 Y CB -0.783 37.861 38.460 0.307 0.000 0.976 235 Y HN 0.686 nan 8.280 nan 0.000 0.548 236 G N -0.235 108.703 108.800 0.231 0.000 2.470 236 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 236 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 236 G C 1.739 176.583 174.900 -0.093 0.000 1.121 236 G CA 0.550 45.726 45.100 0.126 0.000 0.766 236 G HN 0.373 nan 8.290 nan 0.000 0.553 237 R N -0.211 120.225 120.500 -0.107 0.000 2.178 237 R HA -0.214 4.125 4.340 -0.000 0.000 0.257 237 R C 1.784 178.135 176.300 0.085 0.000 1.163 237 R CA 1.741 57.879 56.100 0.063 0.000 0.981 237 R CB -0.287 29.910 30.300 -0.173 0.000 0.878 237 R HN 0.450 nan 8.270 nan 0.000 0.454 238 H N -1.752 117.282 119.070 -0.060 0.000 2.539 238 H HA 0.072 4.628 4.556 -0.000 0.000 0.267 238 H C -0.102 174.971 175.328 -0.426 0.000 0.982 238 H CA 0.480 56.358 56.048 -0.283 0.000 1.146 238 H CB 0.093 29.499 29.762 -0.593 0.000 1.382 238 H HN 0.297 nan 8.280 nan 0.000 0.577 239 H N 0.475 119.547 119.070 0.004 0.000 2.691 239 H HA 0.159 4.715 4.556 -0.000 0.000 0.281 239 H C -1.632 173.798 175.328 0.171 0.000 1.121 239 H CA -1.869 54.146 56.048 -0.056 0.000 1.254 239 H CB 1.530 31.018 29.762 -0.456 0.000 1.390 239 H HN -0.011 nan 8.280 nan 0.000 0.491 240 P HA -0.278 nan 4.420 nan 0.000 0.216 240 P C 1.781 179.258 177.300 0.295 0.000 1.150 240 P CA 1.209 64.499 63.100 0.316 0.000 0.843 240 P CB 0.392 32.172 31.700 0.134 0.000 0.787 241 Q N -0.314 119.618 119.800 0.220 0.000 2.170 241 Q HA -0.224 4.116 4.340 -0.000 0.000 0.203 241 Q C 1.749 177.844 176.000 0.158 0.000 0.976 241 Q CA 1.836 57.748 55.803 0.181 0.000 0.858 241 Q CB -1.602 27.240 28.738 0.173 0.000 0.907 241 Q HN 0.216 nan 8.270 nan 0.000 0.433 242 N N 0.519 119.346 118.700 0.212 0.000 2.039 242 N HA -0.157 4.583 4.740 -0.000 0.000 0.193 242 N C 1.427 177.080 175.510 0.238 0.000 1.044 242 N CA 1.932 55.113 53.050 0.218 0.000 0.847 242 N CB -0.615 37.978 38.487 0.175 0.000 1.030 242 N HN 0.378 nan 8.380 nan 0.000 0.422 243 W N 0.932 122.447 121.300 0.358 0.000 2.304 243 W HA -0.169 4.491 4.660 -0.000 0.000 0.315 243 W C 2.685 179.417 176.519 0.354 0.000 1.233 243 W CA 1.140 58.748 57.345 0.439 0.000 1.261 243 W CB -0.502 29.123 29.460 0.275 0.000 1.150 243 W HN 0.170 nan 8.180 nan 0.000 0.494 244 M N -0.811 119.017 119.600 0.380 0.000 2.159 244 M HA -0.232 4.247 4.480 -0.000 0.000 0.263 244 M C 2.194 178.546 176.300 0.086 0.000 1.063 244 M CA 1.599 57.004 55.300 0.174 0.000 1.110 244 M CB -0.286 32.361 32.600 0.078 0.000 1.374 244 M HN 0.064 nan 8.290 nan 0.000 0.411 245 M N -0.163 119.388 119.600 -0.082 0.000 2.200 245 M HA -0.069 4.411 4.480 -0.000 0.000 0.265 245 M C 1.419 177.605 176.300 -0.189 0.000 1.066 245 M CA 1.844 56.942 55.300 -0.336 0.000 1.127 245 M CB -0.620 31.387 32.600 -0.989 0.000 1.379 245 M HN 0.274 nan 8.290 nan 0.000 0.420 246 F N -0.618 119.402 119.950 0.117 0.000 2.126 246 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 246 F C 2.342 178.302 175.800 0.267 0.000 1.096 246 F CA 1.223 59.335 58.000 0.187 0.000 1.255 246 F CB -1.227 37.894 39.000 0.202 0.000 0.997 246 F HN 0.310 nan 8.300 nan 0.000 0.479 247 G N 0.200 109.343 108.800 0.572 0.000 2.418 247 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 247 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 247 G C 1.672 176.695 174.900 0.204 0.000 1.158 247 G CA 0.646 46.005 45.100 0.431 0.000 0.771 247 G HN 0.290 nan 8.290 nan 0.000 0.545 248 L N 0.528 121.819 121.223 0.113 0.000 2.131 248 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 248 L C 2.036 178.937 176.870 0.052 0.000 1.092 248 L CA 0.617 55.486 54.840 0.047 0.000 0.759 248 L CB -0.269 41.783 42.059 -0.012 0.000 0.903 248 L HN 0.143 nan 8.230 nan 0.000 0.435 249 N N 0.283 119.027 118.700 0.074 0.000 2.461 249 N HA 0.013 4.753 4.740 -0.000 0.000 0.188 249 N C 1.156 176.725 175.510 0.100 0.000 1.134 249 N CA 0.969 54.060 53.050 0.069 0.000 0.878 249 N CB 0.531 39.054 38.487 0.060 0.000 0.972 249 N HN 0.398 nan 8.380 nan 0.000 0.456 250 G N -0.166 108.717 108.800 0.139 0.000 2.142 250 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.225 250 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.225 250 G C 0.185 175.187 174.900 0.171 0.000 1.015 250 G CA 0.085 45.268 45.100 0.139 0.000 0.716 250 G HN 0.559 nan 8.290 nan 0.000 0.508 251 A N -0.697 122.262 122.820 0.232 0.000 2.407 251 A HA 0.713 5.033 4.320 -0.000 0.000 0.248 251 A C 0.991 178.698 177.584 0.204 0.000 1.082 251 A CA 1.005 53.147 52.037 0.175 0.000 0.785 251 A CB 0.449 19.507 19.000 0.095 0.000 1.020 251 A HN 0.494 nan 8.150 nan 0.000 0.489 252 E N 0.513 120.788 120.200 0.125 0.000 2.330 252 E HA 0.242 4.592 4.350 -0.000 0.000 0.200 252 E C -0.570 176.112 176.600 0.137 0.000 0.922 252 E CA 0.430 56.939 56.400 0.183 0.000 0.935 252 E CB 0.380 30.186 29.700 0.177 0.000 0.917 252 E HN 0.709 nan 8.360 nan 0.000 0.491 253 I N 1.614 122.175 120.570 -0.015 0.000 2.478 253 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 253 I C -1.043 174.896 176.117 -0.297 0.000 1.042 253 I CA -0.894 60.312 61.300 -0.157 0.000 1.067 253 I CB 2.370 40.263 38.000 -0.178 0.000 1.233 253 I HN -0.247 nan 8.210 nan 0.000 0.431 254 V N 6.475 126.117 119.914 -0.454 0.000 2.357 254 V HA 0.393 4.513 4.120 -0.000 0.000 0.284 254 V C -0.235 175.703 176.094 -0.259 0.000 1.018 254 V CA -0.509 61.580 62.300 -0.353 0.000 0.841 254 V CB 1.073 32.658 31.823 -0.396 0.000 0.991 254 V HN 0.364 nan 8.190 nan 0.000 0.437 255 F N 3.033 122.900 119.950 -0.138 0.000 2.389 255 F HA 0.348 4.875 4.527 -0.000 0.000 0.337 255 F C 1.025 176.782 175.800 -0.071 0.000 1.112 255 F CA -0.147 57.806 58.000 -0.079 0.000 1.192 255 F CB 0.687 39.635 39.000 -0.086 0.000 1.185 255 F HN 0.496 nan 8.300 nan 0.000 0.552 256 N N 3.419 122.216 118.700 0.163 0.000 2.752 256 N HA 0.280 5.020 4.740 -0.000 0.000 0.260 256 N C -3.049 172.564 175.510 0.171 0.000 1.562 256 N CA -1.667 51.458 53.050 0.126 0.000 0.788 256 N CB 0.945 39.556 38.487 0.207 0.000 1.192 256 N HN 0.124 nan 8.380 nan 0.000 0.503 257 P HA 0.182 nan 4.420 nan 0.000 0.271 257 P C -0.830 176.570 177.300 0.166 0.000 1.216 257 P CA 0.146 63.337 63.100 0.151 0.000 0.771 257 P CB 1.333 33.097 31.700 0.107 0.000 0.864 258 S N 1.025 116.822 115.700 0.163 0.000 2.651 258 S HA 0.839 5.309 4.470 -0.000 0.000 0.279 258 S C -1.164 173.389 174.600 -0.077 0.000 1.148 258 S CA -0.564 57.715 58.200 0.131 0.000 0.837 258 S CB 2.080 65.479 63.200 0.331 0.000 1.138 258 S HN 0.445 nan 8.310 nan 0.000 0.478 259 A N 1.917 124.620 122.820 -0.194 0.000 2.768 259 A HA 0.647 4.967 4.320 -0.000 0.000 0.299 259 A C -0.582 176.868 177.584 -0.224 0.000 1.171 259 A CA -0.666 51.099 52.037 -0.454 0.000 0.759 259 A CB 0.200 18.568 19.000 -1.053 0.000 1.267 259 A HN 0.643 nan 8.150 nan 0.000 0.421 260 T N 0.933 115.379 114.554 -0.180 0.000 2.841 260 T HA 0.753 5.103 4.350 -0.000 0.000 0.283 260 T C -0.021 174.426 174.700 -0.422 0.000 1.000 260 T CA -0.523 61.457 62.100 -0.201 0.000 0.977 260 T CB 1.566 70.351 68.868 -0.138 0.000 0.979 260 T HN 0.908 nan 8.240 nan 0.000 0.446 261 I N -0.903 119.493 120.570 -0.289 0.000 2.603 261 I HA 0.953 5.123 4.170 -0.000 0.000 0.300 261 I C 0.182 176.352 176.117 0.088 0.000 1.017 261 I CA -0.891 60.258 61.300 -0.251 0.000 1.098 261 I CB 1.700 39.408 38.000 -0.486 0.000 1.279 261 I HN 1.109 nan 8.210 nan 0.000 0.437 262 G N 4.067 112.999 108.800 0.220 0.000 2.334 262 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.566 262 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.566 262 G C -0.260 174.687 174.900 0.077 0.000 1.413 262 G CA -0.663 44.502 45.100 0.108 0.000 0.993 262 G HN 0.808 nan 8.290 nan 0.000 0.642 263 R N 0.016 120.532 120.500 0.027 0.000 2.092 263 R HA 0.172 4.512 4.340 -0.000 0.000 0.231 263 R C 2.477 178.777 176.300 -0.001 0.000 1.119 263 R CA 1.607 57.704 56.100 -0.006 0.000 0.970 263 R CB -0.341 29.956 30.300 -0.004 0.000 0.864 263 R HN 0.394 nan 8.270 nan 0.000 0.440 264 L N -0.165 121.075 121.223 0.028 0.000 2.341 264 L HA 0.075 4.415 4.340 -0.000 0.000 0.214 264 L C 2.289 179.199 176.870 0.066 0.000 1.115 264 L CA 0.830 55.691 54.840 0.036 0.000 0.820 264 L CB -0.148 41.933 42.059 0.037 0.000 0.944 264 L HN 0.223 nan 8.230 nan 0.000 0.452 265 S N -0.381 115.386 115.700 0.110 0.000 2.388 265 S HA -0.168 4.301 4.470 -0.000 0.000 0.223 265 S C 1.931 176.641 174.600 0.182 0.000 1.034 265 S CA 1.051 59.378 58.200 0.211 0.000 0.963 265 S CB 0.055 63.444 63.200 0.314 0.000 0.827 265 S HN 0.457 nan 8.310 nan 0.000 0.481 266 E N 1.062 121.216 120.200 -0.077 0.000 2.085 266 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 266 E C -0.911 175.640 176.600 -0.082 0.000 0.994 266 E CA 1.407 57.549 56.400 -0.429 0.000 0.801 266 E CB -0.556 28.641 29.700 -0.838 0.000 0.743 266 E HN 0.448 nan 8.360 nan 0.000 0.453 267 P HA -0.151 nan 4.420 nan 0.000 0.219 267 P C 0.907 178.263 177.300 0.093 0.000 1.146 267 P CA 0.910 64.025 63.100 0.023 0.000 0.808 267 P CB 0.062 31.768 31.700 0.010 0.000 0.779 268 L N -2.288 119.030 121.223 0.157 0.000 2.156 268 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 268 L C 2.337 179.377 176.870 0.283 0.000 1.095 268 L CA 1.220 56.183 54.840 0.206 0.000 0.770 268 L CB -1.728 40.486 42.059 0.259 0.000 0.914 268 L HN 0.137 nan 8.230 nan 0.000 0.439 269 W N 0.996 122.387 121.300 0.152 0.000 2.304 269 W HA -0.338 4.322 4.660 -0.000 0.000 0.315 269 W C 2.390 179.051 176.519 0.237 0.000 1.233 269 W CA 2.067 59.554 57.345 0.236 0.000 1.261 269 W CB -0.147 29.488 29.460 0.292 0.000 1.150 269 W HN 0.420 nan 8.180 nan 0.000 0.494 270 S N -0.535 115.254 115.700 0.149 0.000 2.555 270 S HA -0.083 4.387 4.470 -0.000 0.000 0.230 270 S C 1.420 176.008 174.600 -0.020 0.000 0.978 270 S CA 0.800 58.963 58.200 -0.060 0.000 0.934 270 S CB -0.336 62.827 63.200 -0.061 0.000 0.766 270 S HN 0.130 nan 8.310 nan 0.000 0.533 271 I N 1.647 122.226 120.570 0.015 0.000 2.899 271 I HA 0.161 4.331 4.170 -0.000 0.000 0.257 271 I C 2.526 178.608 176.117 -0.059 0.000 1.115 271 I CA 0.630 61.923 61.300 -0.012 0.000 1.451 271 I CB -1.283 36.723 38.000 0.011 0.000 1.251 271 I HN 0.315 nan 8.210 nan 0.000 0.456 272 E N 1.531 121.699 120.200 -0.053 0.000 2.015 272 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 272 E C 2.275 178.675 176.600 -0.332 0.000 0.991 272 E CA 1.379 57.711 56.400 -0.113 0.000 0.802 272 E CB -0.129 29.583 29.700 0.020 0.000 0.759 272 E HN 0.386 nan 8.360 nan 0.000 0.447 273 A N 1.563 124.172 122.820 -0.352 0.000 1.978 273 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 273 A C 2.109 179.394 177.584 -0.497 0.000 1.170 273 A CA 1.811 53.496 52.037 -0.586 0.000 0.636 273 A CB -0.455 18.222 19.000 -0.539 0.000 0.810 273 A HN 0.037 nan 8.150 nan 0.000 0.448 274 R N 0.591 120.958 120.500 -0.222 0.000 2.073 274 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 274 R C 2.132 178.319 176.300 -0.189 0.000 1.134 274 R CA 1.934 57.974 56.100 -0.100 0.000 0.952 274 R CB -0.611 29.701 30.300 0.021 0.000 0.850 274 R HN 0.666 nan 8.270 nan 0.000 0.433 275 N N -0.084 118.474 118.700 -0.237 0.000 2.120 275 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 275 N C 1.526 176.839 175.510 -0.329 0.000 1.024 275 N CA 1.525 54.428 53.050 -0.244 0.000 0.852 275 N CB -0.102 38.256 38.487 -0.214 0.000 1.003 275 N HN 0.346 nan 8.380 nan 0.000 0.424 276 A N 1.071 123.557 122.820 -0.557 0.000 1.917 276 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 276 A C 2.422 179.795 177.584 -0.352 0.000 1.182 276 A CA 2.050 53.706 52.037 -0.634 0.000 0.633 276 A CB -0.976 17.087 19.000 -1.562 0.000 0.819 276 A HN 0.480 nan 8.150 nan 0.000 0.448 277 A N -0.323 122.331 122.820 -0.277 0.000 1.902 277 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 277 A C 2.143 179.630 177.584 -0.162 0.000 1.181 277 A CA 1.619 53.573 52.037 -0.137 0.000 0.623 277 A CB -0.562 18.352 19.000 -0.144 0.000 0.818 277 A HN 0.509 nan 8.150 nan 0.000 0.443 278 I N -0.483 120.012 120.570 -0.124 0.000 2.163 278 I HA -0.223 3.946 4.170 -0.000 0.000 0.240 278 I C 2.975 179.116 176.117 0.041 0.000 1.081 278 I CA 1.063 62.362 61.300 -0.002 0.000 1.353 278 I CB -0.300 37.677 38.000 -0.039 0.000 1.054 278 I HN 0.332 nan 8.210 nan 0.000 0.407 279 A N 0.604 123.346 122.820 -0.131 0.000 1.933 279 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 279 A C 1.873 179.400 177.584 -0.096 0.000 1.175 279 A CA 1.760 53.691 52.037 -0.175 0.000 0.628 279 A CB -0.493 18.366 19.000 -0.235 0.000 0.814 279 A HN 0.474 nan 8.150 nan 0.000 0.444 280 N N -0.333 118.202 118.700 -0.275 0.000 2.236 280 N HA 0.058 4.798 4.740 -0.000 0.000 0.196 280 N C -0.277 174.963 175.510 -0.450 0.000 1.114 280 N CA 0.765 53.535 53.050 -0.467 0.000 0.859 280 N CB 0.383 38.282 38.487 -0.980 0.000 0.982 280 N HN 0.279 nan 8.380 nan 0.000 0.493 281 S N 0.551 116.115 115.700 -0.228 0.000 3.631 281 S HA -0.198 4.272 4.470 -0.000 0.000 0.366 281 S C -0.243 174.282 174.600 -0.124 0.000 0.993 281 S CA 0.755 58.879 58.200 -0.126 0.000 1.167 281 S CB -2.396 60.780 63.200 -0.041 0.000 0.909 281 S HN 0.693 nan 8.310 nan 0.000 0.478 282 Y N -3.492 116.734 120.300 -0.123 0.000 2.805 282 Y HA 0.846 5.396 4.550 -0.000 0.000 0.323 282 Y C -0.229 175.486 175.900 -0.309 0.000 1.279 282 Y CA -2.215 55.795 58.100 -0.150 0.000 1.103 282 Y CB 0.696 39.170 38.460 0.023 0.000 1.324 282 Y HN -0.061 nan 8.280 nan 0.000 0.498 283 F N 0.642 120.662 119.950 0.117 0.000 2.379 283 F HA 0.551 5.078 4.527 -0.000 0.000 0.332 283 F C 0.283 175.980 175.800 -0.171 0.000 1.096 283 F CA -0.214 57.728 58.000 -0.096 0.000 1.105 283 F CB 1.953 40.839 39.000 -0.191 0.000 1.189 283 F HN 0.389 nan 8.300 nan 0.000 0.515 284 T N 2.166 116.706 114.554 -0.022 0.000 2.848 284 T HA 0.542 4.892 4.350 -0.000 0.000 0.285 284 T C -1.088 173.462 174.700 -0.250 0.000 0.995 284 T CA -0.556 61.454 62.100 -0.149 0.000 0.970 284 T CB 1.397 70.144 68.868 -0.202 0.000 0.976 284 T HN 0.285 nan 8.240 nan 0.000 0.441 285 V N 6.408 126.142 119.914 -0.300 0.000 2.315 285 V HA 0.340 4.460 4.120 -0.000 0.000 0.265 285 V C -2.407 173.590 176.094 -0.162 0.000 1.019 285 V CA -1.812 60.314 62.300 -0.290 0.000 0.824 285 V CB 0.790 32.353 31.823 -0.434 0.000 1.072 285 V HN 0.636 nan 8.190 nan 0.000 0.448 286 P HA 0.433 nan 4.420 nan 0.000 0.282 286 P C -0.596 176.791 177.300 0.145 0.000 1.262 286 P CA 0.087 63.068 63.100 -0.198 0.000 0.773 286 P CB 1.309 32.543 31.700 -0.776 0.000 0.879 287 I N 3.230 123.992 120.570 0.321 0.000 2.436 287 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 287 I C 0.142 176.452 176.117 0.322 0.000 1.010 287 I CA -0.653 60.834 61.300 0.312 0.000 1.098 287 I CB 1.886 39.993 38.000 0.178 0.000 1.266 287 I HN 0.236 nan 8.210 nan 0.000 0.434 288 N N 5.151 123.968 118.700 0.195 0.000 2.269 288 N HA 0.377 5.117 4.740 -0.000 0.000 0.304 288 N C -0.509 174.908 175.510 -0.155 0.000 1.072 288 N CA -0.722 52.258 53.050 -0.116 0.000 0.802 288 N CB 2.143 40.279 38.487 -0.585 0.000 1.348 288 N HN 0.523 nan 8.380 nan 0.000 0.484 289 R N 1.294 121.628 120.500 -0.277 0.000 2.873 289 R HA 0.268 4.608 4.340 -0.000 0.000 0.267 289 R C -0.820 175.353 176.300 -0.213 0.000 1.009 289 R CA 0.034 55.925 56.100 -0.348 0.000 1.152 289 R CB 0.261 30.074 30.300 -0.812 0.000 1.047 289 R HN 0.337 nan 8.270 nan 0.000 0.470 290 V N 2.136 121.974 119.914 -0.126 0.000 2.962 290 V HA 0.708 4.828 4.120 -0.000 0.000 0.313 290 V C -0.303 175.835 176.094 0.074 0.000 1.099 290 V CA 0.666 62.974 62.300 0.012 0.000 0.971 290 V CB 1.635 33.470 31.823 0.021 0.000 1.028 290 V HN 1.190 nan 8.190 nan 0.000 0.430 291 G N 2.738 111.614 108.800 0.125 0.000 2.712 291 G HA2 0.032 3.992 3.960 -0.000 0.000 0.683 291 G HA3 0.032 3.992 3.960 -0.000 0.000 0.683 291 G C -0.272 174.737 174.900 0.182 0.000 1.320 291 G CA -0.056 45.115 45.100 0.118 0.000 0.847 291 G HN 1.441 nan 8.290 nan 0.000 0.553 292 T N -0.278 114.336 114.554 0.100 0.000 2.859 292 T HA 0.676 5.026 4.350 -0.000 0.000 0.281 292 T C -0.328 174.400 174.700 0.047 0.000 1.005 292 T CA -0.001 62.139 62.100 0.067 0.000 1.025 292 T CB 1.191 70.066 68.868 0.011 0.000 0.977 292 T HN 0.635 nan 8.240 nan 0.000 0.458 293 E N 3.564 123.787 120.200 0.038 0.000 2.216 293 E HA 0.327 4.677 4.350 -0.000 0.000 0.260 293 E C -0.657 175.797 176.600 -0.243 0.000 0.880 293 E CA -0.807 55.536 56.400 -0.094 0.000 0.765 293 E CB 1.943 31.637 29.700 -0.010 0.000 1.174 293 E HN 0.767 nan 8.360 nan 0.000 0.417 294 Q N 2.001 121.588 119.800 -0.355 0.000 2.241 294 Q HA 0.700 5.040 4.340 -0.000 0.000 0.262 294 Q C -1.077 174.564 176.000 -0.599 0.000 1.014 294 Q CA -0.650 54.981 55.803 -0.287 0.000 0.885 294 Q CB 1.446 30.128 28.738 -0.093 0.000 1.311 294 Q HN 0.373 nan 8.270 nan 0.000 0.461 314 F N 2.120 122.006 119.950 -0.106 0.000 2.495 314 F HA 0.163 4.689 4.527 -0.000 0.000 0.365 314 F C 1.630 177.303 175.800 -0.211 0.000 1.090 314 F CA -0.141 57.703 58.000 -0.261 0.000 1.235 314 F CB 0.724 39.559 39.000 -0.276 0.000 1.119 314 F HN 0.363 nan 8.300 nan 0.000 0.562 315 Y N 1.257 121.546 120.300 -0.017 0.000 2.583 315 Y HA 0.506 5.056 4.550 -0.000 0.000 0.294 315 Y C 1.203 177.036 175.900 -0.111 0.000 1.170 315 Y CA -0.923 57.132 58.100 -0.076 0.000 1.265 315 Y CB -0.928 37.464 38.460 -0.113 0.000 1.119 315 Y HN 0.771 nan 8.280 nan 0.000 0.522 316 G N 1.223 109.971 108.800 -0.086 0.000 2.702 316 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.342 316 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.342 316 G C 0.875 175.803 174.900 0.045 0.000 1.258 316 G CA 1.615 46.701 45.100 -0.023 0.000 0.990 316 G HN 0.944 nan 8.290 nan 0.000 0.548 317 S N -1.090 114.722 115.700 0.186 0.000 3.586 317 S HA -0.204 4.266 4.470 -0.000 0.000 0.309 317 S C 0.654 175.629 174.600 0.624 0.000 1.195 317 S CA 1.214 59.617 58.200 0.339 0.000 0.895 317 S CB -1.650 61.753 63.200 0.339 0.000 0.983 317 S HN 1.770 nan 8.310 nan 0.000 0.563 318 S N 1.317 117.303 115.700 0.477 0.000 2.560 318 S HA 0.472 4.942 4.470 -0.000 0.000 0.284 318 S C -0.015 174.874 174.600 0.483 0.000 1.327 318 S CA 0.196 58.704 58.200 0.514 0.000 1.055 318 S CB 0.224 63.605 63.200 0.301 0.000 0.868 318 S HN 0.684 nan 8.310 nan 0.000 0.506 319 Y N -1.128 119.287 120.300 0.192 0.000 2.829 319 Y HA 0.827 5.377 4.550 -0.000 0.000 0.322 319 Y C -1.384 174.545 175.900 0.049 0.000 1.357 319 Y CA -1.535 56.610 58.100 0.076 0.000 1.081 319 Y CB 0.645 39.112 38.460 0.013 0.000 1.339 319 Y HN 0.294 nan 8.280 nan 0.000 0.469 320 V N 1.413 121.403 119.914 0.125 0.000 2.577 320 V HA 0.833 4.953 4.120 -0.000 0.000 0.303 320 V C -0.567 175.638 176.094 0.185 0.000 1.042 320 V CA -0.537 61.793 62.300 0.051 0.000 0.872 320 V CB 1.268 33.198 31.823 0.179 0.000 0.998 320 V HN 1.148 nan 8.190 nan 0.000 0.423 321 A N 3.790 126.615 122.820 0.009 0.000 2.305 321 A HA 0.954 5.274 4.320 -0.000 0.000 0.322 321 A C 0.081 177.565 177.584 -0.165 0.000 1.187 321 A CA -0.133 51.911 52.037 0.013 0.000 0.825 321 A CB 1.330 20.314 19.000 -0.026 0.000 1.164 321 A HN 1.322 nan 8.150 nan 0.000 0.498 322 A N 3.090 125.680 122.820 -0.383 0.000 2.306 322 A HA 0.786 5.106 4.320 -0.000 0.000 0.330 322 A C -1.697 175.549 177.584 -0.564 0.000 1.146 322 A CA -1.812 49.748 52.037 -0.796 0.000 0.827 322 A CB 0.563 18.878 19.000 -1.140 0.000 1.178 322 A HN 0.558 nan 8.150 nan 0.000 0.490 323 P HA -0.131 nan 4.420 nan 0.000 0.225 323 P C 0.385 177.606 177.300 -0.132 0.000 1.148 323 P CA 1.296 64.174 63.100 -0.369 0.000 0.779 323 P CB 0.027 31.469 31.700 -0.430 0.000 0.780 324 D N -1.278 118.998 120.400 -0.207 0.000 2.328 324 D HA 0.045 4.685 4.640 -0.000 0.000 0.226 324 D C 1.294 177.684 176.300 0.149 0.000 1.066 324 D CA 0.566 54.488 54.000 -0.130 0.000 0.861 324 D CB -0.441 40.196 40.800 -0.272 0.000 0.912 324 D HN 0.219 nan 8.370 nan 0.000 0.521 325 G N 0.787 109.667 108.800 0.132 0.000 2.194 325 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.236 325 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.236 325 G C 0.419 175.388 174.900 0.116 0.000 0.987 325 G CA 0.287 45.483 45.100 0.160 0.000 0.635 325 G HN 0.681 nan 8.290 nan 0.000 0.520 326 S N -0.128 115.635 115.700 0.105 0.000 2.617 326 S HA 0.813 5.283 4.470 -0.000 0.000 0.269 326 S C 0.094 174.838 174.600 0.239 0.000 1.292 326 S CA 0.397 58.720 58.200 0.206 0.000 1.010 326 S CB 1.781 65.171 63.200 0.318 0.000 0.944 326 S HN 1.495 nan 8.310 nan 0.000 0.536 327 R N -0.768 119.926 120.500 0.323 0.000 2.663 327 R HA 0.542 4.882 4.340 -0.000 0.000 0.267 327 R C -1.217 175.124 176.300 0.067 0.000 1.038 327 R CA -0.783 55.504 56.100 0.313 0.000 0.886 327 R CB 0.401 30.825 30.300 0.207 0.000 1.249 327 R HN 0.482 nan 8.270 nan 0.000 0.463 328 T N 3.281 117.857 114.554 0.037 0.000 2.900 328 T HA 0.225 4.575 4.350 -0.000 0.000 0.307 328 T C -2.252 172.018 174.700 -0.716 0.000 1.065 328 T CA -0.629 61.221 62.100 -0.418 0.000 1.105 328 T CB 0.647 69.412 68.868 -0.173 0.000 0.979 328 T HN 0.428 nan 8.240 nan 0.000 0.544 329 P HA 0.162 nan 4.420 nan 0.000 0.268 329 P C -0.460 176.656 177.300 -0.308 0.000 1.205 329 P CA -0.175 62.459 63.100 -0.778 0.000 0.771 329 P CB 0.386 31.781 31.700 -0.509 0.000 0.858 330 S N 1.843 117.468 115.700 -0.126 0.000 2.572 330 S HA 0.141 4.611 4.470 -0.000 0.000 0.279 330 S C 0.750 175.435 174.600 0.141 0.000 1.341 330 S CA -0.407 57.848 58.200 0.091 0.000 1.043 330 S CB -0.127 63.155 63.200 0.136 0.000 0.887 330 S HN 0.259 nan 8.310 nan 0.000 0.516 331 L N 1.627 122.971 121.223 0.202 0.000 2.456 331 L HA 0.146 4.486 4.340 -0.000 0.000 0.246 331 L C 1.312 178.277 176.870 0.159 0.000 1.238 331 L CA -0.252 54.698 54.840 0.183 0.000 0.826 331 L CB 0.088 42.258 42.059 0.185 0.000 1.150 331 L HN 0.628 nan 8.230 nan 0.000 0.514 332 S N -0.438 115.344 115.700 0.137 0.000 2.560 332 S HA -0.005 4.465 4.470 -0.000 0.000 0.276 332 S C 1.021 175.692 174.600 0.118 0.000 1.350 332 S CA 0.015 58.285 58.200 0.117 0.000 1.024 332 S CB 0.434 63.697 63.200 0.104 0.000 0.864 332 S HN 0.545 nan 8.310 nan 0.000 0.536 333 R N 1.004 121.568 120.500 0.107 0.000 2.300 333 R HA 0.128 4.467 4.340 -0.000 0.000 0.199 333 R C 0.070 176.429 176.300 0.099 0.000 0.920 333 R CA 0.918 57.087 56.100 0.114 0.000 1.046 333 R CB -0.014 30.351 30.300 0.109 0.000 0.984 333 R HN 0.781 nan 8.270 nan 0.000 0.493 334 D N -0.967 119.484 120.400 0.085 0.000 2.401 334 D HA 0.032 4.672 4.640 -0.000 0.000 0.269 334 D C 0.218 176.561 176.300 0.072 0.000 1.117 334 D CA -0.196 53.848 54.000 0.074 0.000 0.829 334 D CB 0.256 41.094 40.800 0.064 0.000 1.350 334 D HN -0.139 nan 8.370 nan 0.000 0.529 335 K N 0.825 121.273 120.400 0.079 0.000 2.156 335 K HA 0.285 4.605 4.320 -0.000 0.000 0.254 335 K C -0.951 175.708 176.600 0.098 0.000 0.950 335 K CA -0.647 55.693 56.287 0.087 0.000 0.849 335 K CB 1.146 33.699 32.500 0.089 0.000 1.100 335 K HN -0.261 nan 8.250 nan 0.000 0.434 336 D N 1.026 121.491 120.400 0.109 0.000 2.449 336 D HA 0.221 4.861 4.640 -0.000 0.000 0.236 336 D C -0.001 176.397 176.300 0.163 0.000 1.149 336 D CA 0.764 54.828 54.000 0.107 0.000 0.878 336 D CB 1.141 42.006 40.800 0.107 0.000 1.198 336 D HN 0.657 nan 8.370 nan 0.000 0.446 337 G N -0.028 108.838 108.800 0.111 0.000 2.690 337 G HA2 0.527 4.487 3.960 -0.000 0.000 0.293 337 G HA3 0.527 4.487 3.960 -0.000 0.000 0.293 337 G C -1.875 173.075 174.900 0.084 0.000 1.399 337 G CA -0.718 44.481 45.100 0.165 0.000 0.890 337 G HN 0.385 nan 8.290 nan 0.000 0.485 338 L N 1.007 122.325 121.223 0.159 0.000 2.356 338 L HA 0.812 5.151 4.340 -0.000 0.000 0.277 338 L C -1.316 175.615 176.870 0.101 0.000 0.996 338 L CA -0.985 53.903 54.840 0.080 0.000 0.822 338 L CB 1.817 43.934 42.059 0.098 0.000 1.256 338 L HN 0.468 nan 8.230 nan 0.000 0.413 339 L N 6.643 127.916 121.223 0.083 0.000 2.295 339 L HA 0.598 4.938 4.340 -0.000 0.000 0.281 339 L C -1.179 175.735 176.870 0.072 0.000 1.018 339 L CA -0.215 54.690 54.840 0.108 0.000 0.841 339 L CB 1.425 43.575 42.059 0.152 0.000 1.218 339 L HN 0.420 nan 8.230 nan 0.000 0.424 340 V N 5.691 125.627 119.914 0.038 0.000 2.407 340 V HA 0.559 4.679 4.120 -0.000 0.000 0.278 340 V C -0.316 175.788 176.094 0.015 0.000 1.037 340 V CA -0.513 61.789 62.300 0.003 0.000 0.900 340 V CB 1.588 33.387 31.823 -0.039 0.000 0.983 340 V HN 0.565 nan 8.190 nan 0.000 0.459 341 V N 5.042 124.971 119.914 0.024 0.000 2.577 341 V HA 0.562 4.682 4.120 -0.000 0.000 0.303 341 V C -0.405 175.686 176.094 -0.004 0.000 1.042 341 V CA -0.369 61.957 62.300 0.042 0.000 0.872 341 V CB 1.764 33.665 31.823 0.130 0.000 0.998 341 V HN 0.999 nan 8.190 nan 0.000 0.423 342 E N 5.188 125.378 120.200 -0.016 0.000 2.249 342 E HA 0.646 4.996 4.350 -0.000 0.000 0.280 342 E C -1.413 175.188 176.600 0.001 0.000 1.016 342 E CA -0.636 55.745 56.400 -0.031 0.000 0.830 342 E CB 1.495 31.174 29.700 -0.035 0.000 1.081 342 E HN 0.746 nan 8.360 nan 0.000 0.395 343 L N 1.325 122.512 121.223 -0.061 0.000 2.465 343 L HA 0.546 4.885 4.340 -0.000 0.000 0.257 343 L C -0.849 175.978 176.870 -0.072 0.000 0.988 343 L CA -1.058 53.728 54.840 -0.089 0.000 0.827 343 L CB 1.573 43.326 42.059 -0.510 0.000 1.397 343 L HN 0.216 nan 8.230 nan 0.000 0.410 344 D N 1.344 121.761 120.400 0.028 0.000 2.359 344 D HA 0.351 4.991 4.640 -0.000 0.000 0.230 344 D C 0.741 177.108 176.300 0.111 0.000 1.118 344 D CA -0.079 53.956 54.000 0.059 0.000 0.844 344 D CB 1.378 42.227 40.800 0.082 0.000 1.059 344 D HN 0.754 nan 8.370 nan 0.000 0.493 345 L N 3.368 124.639 121.223 0.079 0.000 2.549 345 L HA -0.111 4.229 4.340 -0.000 0.000 0.230 345 L C 1.451 178.421 176.870 0.168 0.000 1.162 345 L CA 0.285 55.219 54.840 0.156 0.000 0.834 345 L CB -0.201 41.920 42.059 0.103 0.000 0.947 345 L HN 0.301 nan 8.230 nan 0.000 0.452 346 N N -0.203 118.568 118.700 0.119 0.000 2.512 346 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 346 N C 1.642 177.193 175.510 0.068 0.000 1.073 346 N CA 0.532 53.630 53.050 0.080 0.000 0.911 346 N CB -0.031 38.488 38.487 0.053 0.000 0.964 346 N HN 0.193 nan 8.380 nan 0.000 0.447 347 L N 0.379 121.666 121.223 0.108 0.000 2.141 347 L HA -0.103 4.236 4.340 -0.000 0.000 0.209 347 L C 1.859 178.702 176.870 -0.044 0.000 1.094 347 L CA 1.242 56.097 54.840 0.026 0.000 0.763 347 L CB -0.644 41.449 42.059 0.056 0.000 0.908 347 L HN 0.142 nan 8.230 nan 0.000 0.437 348 C N -0.457 118.852 119.300 0.015 0.000 2.367 348 C HA -0.247 4.213 4.460 -0.000 0.000 0.276 348 C C 2.916 177.894 174.990 -0.020 0.000 1.195 348 C CA 1.483 60.494 59.018 -0.012 0.000 1.756 348 C CB -1.151 26.641 27.740 0.086 0.000 2.046 348 C HN 0.612 nan 8.230 nan 0.000 0.453 349 R N 0.634 121.138 120.500 0.007 0.000 2.081 349 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 349 R C 2.250 178.533 176.300 -0.029 0.000 1.131 349 R CA 1.725 57.824 56.100 -0.001 0.000 0.960 349 R CB -0.374 29.934 30.300 0.014 0.000 0.856 349 R HN 0.649 nan 8.270 nan 0.000 0.436 350 Q N -0.200 119.573 119.800 -0.045 0.000 2.124 350 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 350 Q C 2.131 178.060 176.000 -0.118 0.000 0.977 350 Q CA 1.761 57.521 55.803 -0.071 0.000 0.850 350 Q CB 0.068 28.753 28.738 -0.089 0.000 0.901 350 Q HN 0.212 nan 8.270 nan 0.000 0.429 351 V N 1.015 120.827 119.914 -0.170 0.000 2.453 351 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 351 V C 2.023 178.030 176.094 -0.146 0.000 1.048 351 V CA 1.605 63.752 62.300 -0.254 0.000 1.049 351 V CB -0.413 31.240 31.823 -0.284 0.000 0.672 351 V HN 0.272 nan 8.190 nan 0.000 0.457 352 K N 0.052 120.400 120.400 -0.087 0.000 2.032 352 K HA -0.211 4.108 4.320 -0.000 0.000 0.209 352 K C 1.944 178.519 176.600 -0.043 0.000 1.048 352 K CA 1.909 58.163 56.287 -0.055 0.000 0.927 352 K CB -0.336 32.153 32.500 -0.019 0.000 0.712 352 K HN 0.442 nan 8.250 nan 0.000 0.441 353 D N 0.036 120.421 120.400 -0.026 0.000 2.144 353 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 353 D C 1.640 177.931 176.300 -0.016 0.000 0.984 353 D CA 0.984 54.976 54.000 -0.013 0.000 0.834 353 D CB -0.197 40.604 40.800 0.001 0.000 0.955 353 D HN 0.102 nan 8.370 nan 0.000 0.465 354 F N -0.396 119.450 119.950 -0.173 0.000 2.094 354 F HA -0.088 4.439 4.527 -0.000 0.000 0.291 354 F C 1.914 177.634 175.800 -0.134 0.000 1.109 354 F CA 0.996 58.874 58.000 -0.204 0.000 1.221 354 F CB -0.054 38.727 39.000 -0.364 0.000 1.014 354 F HN -0.086 nan 8.300 nan 0.000 0.473 355 W N 0.841 122.024 121.300 -0.196 0.000 2.576 355 W HA 0.261 4.921 4.660 -0.000 0.000 0.270 355 W C 1.790 178.018 176.519 -0.484 0.000 1.255 355 W CA 1.292 58.337 57.345 -0.499 0.000 1.314 355 W CB -1.268 27.577 29.460 -1.025 0.000 1.101 355 W HN 0.305 nan 8.180 nan 0.000 0.595 356 G N 0.303 109.027 108.800 -0.127 0.000 2.221 356 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.265 356 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.265 356 G C 0.699 175.681 174.900 0.137 0.000 1.041 356 G CA 0.265 45.358 45.100 -0.013 0.000 0.807 356 G HN 0.356 nan 8.290 nan 0.000 0.502 357 F N -0.614 119.368 119.950 0.054 0.000 2.206 357 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 357 F C 2.863 178.647 175.800 -0.026 0.000 1.090 357 F CA 0.761 58.756 58.000 -0.008 0.000 1.323 357 F CB -0.152 38.831 39.000 -0.029 0.000 1.028 357 F HN 0.131 nan 8.300 nan 0.000 0.492 358 R N 0.213 120.811 120.500 0.163 0.000 2.090 358 R HA -0.113 4.227 4.340 -0.000 0.000 0.228 358 R C 2.140 178.475 176.300 0.059 0.000 1.110 358 R CA 0.783 56.930 56.100 0.078 0.000 0.973 358 R CB -0.983 29.348 30.300 0.050 0.000 0.869 358 R HN 0.358 nan 8.270 nan 0.000 0.440 359 M N 1.167 120.803 119.600 0.060 0.000 2.149 359 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 359 M C 0.852 177.180 176.300 0.047 0.000 1.064 359 M CA 2.174 57.499 55.300 0.042 0.000 1.102 359 M CB -0.110 32.509 32.600 0.032 0.000 1.369 359 M HN 0.139 nan 8.290 nan 0.000 0.408 360 T N -3.244 111.352 114.554 0.070 0.000 3.215 360 T HA 0.180 4.530 4.350 -0.000 0.000 0.271 360 T C 1.069 175.798 174.700 0.047 0.000 1.012 360 T CA -0.368 61.768 62.100 0.060 0.000 0.899 360 T CB 0.249 69.162 68.868 0.074 0.000 1.089 360 T HN 0.440 nan 8.240 nan 0.000 0.552 361 Q N 1.510 121.330 119.800 0.034 0.000 2.167 361 Q HA 0.079 4.419 4.340 -0.000 0.000 0.202 361 Q C 0.469 176.511 176.000 0.069 0.000 0.970 361 Q CA 0.420 56.220 55.803 -0.005 0.000 0.855 361 Q CB -0.049 28.671 28.738 -0.030 0.000 0.911 361 Q HN 0.467 nan 8.270 nan 0.000 0.438 362 R N -0.483 120.071 120.500 0.090 0.000 3.422 362 R HA -0.179 4.161 4.340 -0.000 0.000 0.267 362 R C 1.121 177.518 176.300 0.161 0.000 1.074 362 R CA 0.441 56.613 56.100 0.119 0.000 0.718 362 R CB -2.762 27.616 30.300 0.129 0.000 1.157 362 R HN 0.345 nan 8.270 nan 0.000 0.440 363 V N -2.361 117.600 119.914 0.079 0.000 2.317 363 V HA -0.202 3.917 4.120 -0.000 0.000 0.251 363 V C -0.525 175.576 176.094 0.011 0.000 1.065 363 V CA 1.760 64.083 62.300 0.038 0.000 1.049 363 V CB -1.175 30.640 31.823 -0.013 0.000 0.651 363 V HN 0.193 nan 8.190 nan 0.000 0.450 364 P HA -0.115 nan 4.420 nan 0.000 0.215 364 P C 2.062 179.322 177.300 -0.067 0.000 1.153 364 P CA 1.457 64.539 63.100 -0.030 0.000 0.853 364 P CB -0.161 31.524 31.700 -0.024 0.000 0.788 365 L N -1.610 119.556 121.223 -0.094 0.000 2.012 365 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 365 L C 2.261 178.927 176.870 -0.340 0.000 1.073 365 L CA 1.950 56.657 54.840 -0.222 0.000 0.748 365 L CB -1.248 40.622 42.059 -0.315 0.000 0.891 365 L HN -0.074 nan 8.230 nan 0.000 0.431 366 Y N -0.630 119.507 120.300 -0.271 0.000 2.314 366 Y HA -0.095 4.455 4.550 -0.000 0.000 0.293 366 Y C 2.503 178.036 175.900 -0.612 0.000 1.129 366 Y CA 1.064 58.834 58.100 -0.550 0.000 1.201 366 Y CB -0.762 37.304 38.460 -0.658 0.000 0.999 366 Y HN 0.321 nan 8.280 nan 0.000 0.541 367 A N 0.174 122.877 122.820 -0.195 0.000 1.883 367 A HA -0.278 4.041 4.320 -0.000 0.000 0.217 367 A C 2.070 179.629 177.584 -0.041 0.000 1.186 367 A CA 2.137 54.118 52.037 -0.094 0.000 0.624 367 A CB -0.618 18.355 19.000 -0.044 0.000 0.822 367 A HN 0.408 nan 8.150 nan 0.000 0.444 368 E N 0.193 120.353 120.200 -0.066 0.000 2.047 368 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 368 E C 2.210 178.804 176.600 -0.009 0.000 0.987 368 E CA 1.658 58.038 56.400 -0.033 0.000 0.799 368 E CB -0.401 29.269 29.700 -0.050 0.000 0.752 368 E HN 0.462 nan 8.360 nan 0.000 0.449 369 S N -0.391 115.279 115.700 -0.049 0.000 2.368 369 S HA -0.085 4.385 4.470 -0.000 0.000 0.225 369 S C 1.773 176.493 174.600 0.200 0.000 1.030 369 S CA 1.177 59.396 58.200 0.033 0.000 0.999 369 S CB -0.474 62.704 63.200 -0.037 0.000 0.844 369 S HN 0.365 nan 8.310 nan 0.000 0.459 370 F N 1.449 121.383 119.950 -0.028 0.000 2.259 370 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 370 F C 2.524 178.275 175.800 -0.082 0.000 1.088 370 F CA 0.598 58.569 58.000 -0.048 0.000 1.358 370 F CB -0.090 38.916 39.000 0.009 0.000 1.040 370 F HN 0.175 nan 8.300 nan 0.000 0.505 371 K N 1.021 121.504 120.400 0.138 0.000 2.002 371 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 371 K C 2.077 178.681 176.600 0.007 0.000 1.048 371 K CA 1.154 57.476 56.287 0.059 0.000 0.930 371 K CB -0.002 32.528 32.500 0.050 0.000 0.714 371 K HN -0.005 nan 8.250 nan 0.000 0.438 372 K N 0.282 120.683 120.400 0.002 0.000 2.103 372 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 372 K C 2.094 178.550 176.600 -0.240 0.000 1.048 372 K CA 1.328 57.616 56.287 0.001 0.000 0.930 372 K CB -0.316 32.236 32.500 0.086 0.000 0.716 372 K HN 0.271 nan 8.250 nan 0.000 0.444 373 A N 1.464 123.972 122.820 -0.520 0.000 2.015 373 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 373 A C 2.135 179.327 177.584 -0.653 0.000 1.163 373 A CA 2.003 53.328 52.037 -1.187 0.000 0.646 373 A CB -0.335 18.238 19.000 -0.713 0.000 0.806 373 A HN 0.408 nan 8.150 nan 0.000 0.448 374 S N -0.577 114.964 115.700 -0.265 0.000 2.535 374 S HA 0.152 4.621 4.470 -0.000 0.000 0.214 374 S C 0.353 174.961 174.600 0.013 0.000 0.980 374 S CA -0.319 57.818 58.200 -0.106 0.000 0.907 374 S CB -0.061 63.108 63.200 -0.052 0.000 0.790 374 S HN 0.612 nan 8.310 nan 0.000 0.510 375 E N 0.989 121.216 120.200 0.045 0.000 2.366 375 E HA 0.229 4.579 4.350 -0.000 0.000 0.266 375 E C 0.535 177.280 176.600 0.242 0.000 1.051 375 E CA -0.338 56.159 56.400 0.162 0.000 0.884 375 E CB 0.489 30.268 29.700 0.132 0.000 1.006 375 E HN 0.391 nan 8.360 nan 0.000 0.417 376 H N 1.982 121.101 119.070 0.082 0.000 2.319 376 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 376 H C 1.470 176.864 175.328 0.110 0.000 1.092 376 H CA 0.892 56.991 56.048 0.086 0.000 1.302 376 H CB 0.174 29.970 29.762 0.056 0.000 1.373 376 H HN 0.623 nan 8.280 nan 0.000 0.497 377 G N 0.564 109.501 108.800 0.228 0.000 3.474 377 G HA2 0.024 3.984 3.960 -0.000 0.000 0.269 377 G HA3 0.024 3.984 3.960 -0.000 0.000 0.269 377 G C -0.226 174.774 174.900 0.167 0.000 1.339 377 G CA -0.444 44.748 45.100 0.153 0.000 1.258 377 G HN 0.104 nan 8.290 nan 0.000 0.560 378 F N 1.296 121.276 119.950 0.051 0.000 2.504 378 F HA 0.454 4.981 4.527 -0.000 0.000 0.369 378 F C 0.291 176.108 175.800 0.028 0.000 1.082 378 F CA -0.893 57.130 58.000 0.039 0.000 1.216 378 F CB 0.753 39.775 39.000 0.037 0.000 1.108 378 F HN -0.106 nan 8.300 nan 0.000 0.554 379 K N 8.020 128.053 120.400 -0.612 0.000 2.425 379 K HA 0.380 4.700 4.320 -0.000 0.000 0.259 379 K C -2.373 173.633 176.600 -0.990 0.000 0.978 379 K CA -1.797 54.082 56.287 -0.679 0.000 0.883 379 K CB 1.131 33.468 32.500 -0.272 0.000 1.110 379 K HN 0.401 nan 8.250 nan 0.000 0.436 380 P HA -0.151 nan 4.420 nan 0.000 0.266 380 P C -0.756 176.421 177.300 -0.205 0.000 1.186 380 P CA -0.038 62.737 63.100 -0.541 0.000 0.767 380 P CB 0.482 32.032 31.700 -0.250 0.000 0.820 381 Q N 2.365 122.149 119.800 -0.027 0.000 2.641 381 Q HA 0.196 4.536 4.340 -0.000 0.000 0.225 381 Q C -0.705 175.291 176.000 -0.006 0.000 1.309 381 Q CA 0.021 55.825 55.803 0.003 0.000 0.935 381 Q CB -0.726 28.045 28.738 0.055 0.000 1.557 381 Q HN 0.414 nan 8.270 nan 0.000 0.563 382 I N 3.619 124.170 120.570 -0.032 0.000 2.404 382 I HA 0.331 4.501 4.170 -0.000 0.000 0.293 382 I C -0.347 175.759 176.117 -0.019 0.000 0.992 382 I CA -0.746 60.540 61.300 -0.023 0.000 1.149 382 I CB 1.715 39.694 38.000 -0.034 0.000 1.315 382 I HN 0.436 nan 8.210 nan 0.000 0.446 383 I N 7.013 127.576 120.570 -0.010 0.000 2.307 383 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 383 I C -0.022 176.089 176.117 -0.009 0.000 1.021 383 I CA -0.507 60.788 61.300 -0.009 0.000 1.224 383 I CB 0.829 38.827 38.000 -0.005 0.000 1.376 383 I HN 0.496 nan 8.210 nan 0.000 0.470 384 K N 4.287 124.681 120.400 -0.011 0.000 2.132 384 K HA 0.349 4.669 4.320 -0.000 0.000 0.241 384 K C -0.237 176.358 176.600 -0.008 0.000 1.000 384 K CA -0.734 55.547 56.287 -0.010 0.000 0.911 384 K CB 1.091 33.583 32.500 -0.013 0.000 1.093 384 K HN 0.442 nan 8.250 nan 0.000 0.460 385 E N 0.838 121.034 120.200 -0.007 0.000 2.259 385 E HA 0.054 4.404 4.350 -0.000 0.000 0.281 385 E C -0.624 175.972 176.600 -0.006 0.000 1.037 385 E CA -0.267 56.130 56.400 -0.006 0.000 0.854 385 E CB 0.797 30.494 29.700 -0.005 0.000 1.051 385 E HN 0.389 nan 8.360 nan 0.000 0.409 386 T N 0.000 114.551 114.554 -0.006 0.000 3.816 386 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 386 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 386 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 386 T HN 0.000 nan 8.240 nan 0.000 0.658