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 3evn_1_A DATA FIRST_RESID 5 DATA SEQUENCE KVRYGVVSTA KVAPRFIEGV RLAGNGEVVA VSSRTLESAQ AXXXKYHLPK DATA SEQUENCE AYDKLEDMLA DESIDVIYVA TINQDHYKVA KAALLAGKHV LVEKPFTLTY DATA SEQUENCE DQANELFALA ESCNLFLMEA QKSVFIPMTQ VIKKLLASGE IGEVISISST DATA SEQUENCE TAYPNIDHVT WFRELELGGG TVHFMAPYAL SYLQYLFDAT ITHASGTATF DATA SEQUENCE PKGQSDSQSK LLLQLSNGVL VDIFLTTRLN LPHEMIIYGT EGRLIIPHFW DATA SEQUENCE KTTHAKLVRN DTSARTIQVD MVSDFEKEAY HVSQMILEGQ RVSHIMTPQL DATA SEQUENCE TLSGVKIIED LYRSWGKEG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.600 176.600 -0.000 0.000 0.988 5 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 5 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 6 V N 3.702 123.628 119.914 0.020 0.000 2.461 6 V HA 0.429 4.549 4.120 -0.000 0.000 0.275 6 V C -0.132 176.022 176.094 0.101 0.000 1.047 6 V CA -0.449 61.857 62.300 0.011 0.000 0.955 6 V CB 0.979 32.788 31.823 -0.023 0.000 0.988 6 V HN 0.144 nan 8.190 nan 0.000 0.471 7 R N 3.968 124.471 120.500 0.005 0.000 2.255 7 R HA 0.563 4.903 4.340 -0.000 0.000 0.326 7 R C -1.271 175.048 176.300 0.032 0.000 0.986 7 R CA -0.319 55.836 56.100 0.093 0.000 0.847 7 R CB 1.038 31.372 30.300 0.057 0.000 1.111 7 R HN 0.688 nan 8.270 nan 0.000 0.452 8 Y N 0.004 120.358 120.300 0.090 0.000 2.457 8 Y HA 0.586 5.136 4.550 -0.000 0.000 0.333 8 Y C 1.023 177.006 175.900 0.137 0.000 1.119 8 Y CA -0.962 57.224 58.100 0.143 0.000 1.143 8 Y CB 2.255 40.864 38.460 0.248 0.000 1.230 8 Y HN 0.628 nan 8.280 nan 0.000 0.469 9 G N 0.941 109.906 108.800 0.274 0.000 2.530 9 G HA2 0.551 4.511 3.960 -0.000 0.000 0.316 9 G HA3 0.551 4.511 3.960 -0.000 0.000 0.316 9 G C -1.830 173.175 174.900 0.176 0.000 1.298 9 G CA -0.591 44.625 45.100 0.194 0.000 0.948 9 G HN 0.434 nan 8.290 nan 0.000 0.486 10 V N 2.410 122.412 119.914 0.147 0.000 2.398 10 V HA 0.375 4.495 4.120 -0.000 0.000 0.286 10 V C -0.027 176.066 176.094 -0.002 0.000 1.026 10 V CA -0.647 61.699 62.300 0.077 0.000 0.868 10 V CB 1.602 33.499 31.823 0.122 0.000 0.982 10 V HN 0.517 nan 8.190 nan 0.000 0.443 11 V N 5.516 125.362 119.914 -0.112 0.000 2.370 11 V HA 0.748 4.868 4.120 -0.000 0.000 0.279 11 V C 0.022 176.041 176.094 -0.124 0.000 1.029 11 V CA 0.446 62.679 62.300 -0.112 0.000 0.870 11 V CB 0.908 32.642 31.823 -0.149 0.000 0.984 11 V HN 1.325 nan 8.190 nan 0.000 0.451 12 S N 3.069 118.733 115.700 -0.060 0.000 3.052 12 S HA -0.116 4.354 4.470 -0.000 0.000 0.831 12 S C 0.237 174.839 174.600 0.003 0.000 0.941 12 S CA 0.031 58.210 58.200 -0.035 0.000 1.352 12 S CB -0.848 62.321 63.200 -0.052 0.000 0.958 12 S HN 1.491 nan 8.310 nan 0.000 0.243 13 T N 0.093 114.661 114.554 0.023 0.000 3.105 13 T HA 0.661 5.011 4.350 -0.000 0.000 0.253 13 T C 1.259 175.994 174.700 0.057 0.000 1.047 13 T CA 0.656 62.783 62.100 0.045 0.000 0.944 13 T CB -0.213 68.685 68.868 0.049 0.000 1.016 13 T HN 2.137 nan 8.240 nan 0.000 0.544 14 A N 2.159 125.012 122.820 0.054 0.000 2.671 14 A HA -0.028 4.292 4.320 -0.000 0.000 0.227 14 A C 1.307 178.945 177.584 0.090 0.000 1.122 14 A CA 0.397 52.484 52.037 0.083 0.000 0.846 14 A CB 0.018 19.070 19.000 0.086 0.000 1.001 14 A HN 0.561 nan 8.150 nan 0.000 0.506 15 K N 0.603 121.066 120.400 0.105 0.000 2.589 15 K HA -0.058 4.262 4.320 -0.000 0.000 0.195 15 K C 1.316 177.975 176.600 0.097 0.000 1.040 15 K CA 1.156 57.502 56.287 0.100 0.000 0.950 15 K CB -0.406 32.156 32.500 0.104 0.000 0.781 15 K HN 0.749 nan 8.250 nan 0.000 0.486 16 V N -3.099 116.877 119.914 0.103 0.000 3.650 16 V HA 0.239 4.359 4.120 -0.000 0.000 0.271 16 V C 1.927 178.038 176.094 0.028 0.000 1.281 16 V CA 0.759 63.108 62.300 0.081 0.000 1.120 16 V CB 0.151 32.080 31.823 0.176 0.000 0.856 16 V HN 0.151 nan 8.190 nan 0.000 0.443 17 A N 1.615 124.466 122.820 0.051 0.000 1.884 17 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 17 A C 0.602 178.134 177.584 -0.087 0.000 1.197 17 A CA 2.656 54.709 52.037 0.027 0.000 0.637 17 A CB -2.083 16.937 19.000 0.033 0.000 0.827 17 A HN 0.621 nan 8.150 nan 0.000 0.450 18 P HA -0.152 nan 4.420 nan 0.000 0.215 18 P C 1.414 178.585 177.300 -0.215 0.000 1.157 18 P CA 1.523 64.504 63.100 -0.200 0.000 0.863 18 P CB -0.192 31.562 31.700 0.090 0.000 0.787 19 R N -1.479 118.906 120.500 -0.191 0.000 2.083 19 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 19 R C 2.336 178.261 176.300 -0.625 0.000 1.137 19 R CA 1.571 57.473 56.100 -0.330 0.000 0.951 19 R CB -1.424 28.676 30.300 -0.333 0.000 0.851 19 R HN 0.218 nan 8.270 nan 0.000 0.434 20 F N 1.571 120.995 119.950 -0.878 0.000 2.113 20 F HA -0.083 4.444 4.527 -0.000 0.000 0.297 20 F C 2.026 177.515 175.800 -0.517 0.000 1.103 20 F CA 1.128 58.612 58.000 -0.859 0.000 1.248 20 F CB -0.153 38.416 39.000 -0.719 0.000 0.999 20 F HN -0.153 nan 8.300 nan 0.000 0.475 21 I N 0.504 120.873 120.570 -0.335 0.000 2.052 21 I HA -0.345 3.825 4.170 -0.000 0.000 0.235 21 I C 2.407 178.275 176.117 -0.414 0.000 1.046 21 I CA 1.936 62.992 61.300 -0.406 0.000 1.308 21 I CB -0.695 37.015 38.000 -0.483 0.000 1.031 21 I HN 0.075 nan 8.210 nan 0.000 0.395 22 E N 0.834 120.838 120.200 -0.327 0.000 2.136 22 E HA -0.242 4.108 4.350 -0.000 0.000 0.202 22 E C 2.070 178.543 176.600 -0.212 0.000 1.019 22 E CA 1.875 58.156 56.400 -0.198 0.000 0.819 22 E CB -0.596 29.032 29.700 -0.120 0.000 0.739 22 E HN 0.569 nan 8.360 nan 0.000 0.458 23 G N -0.652 107.966 108.800 -0.303 0.000 2.404 23 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.214 23 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.214 23 G C 1.739 176.433 174.900 -0.344 0.000 1.189 23 G CA 0.747 45.702 45.100 -0.243 0.000 0.789 23 G HN 0.247 nan 8.290 nan 0.000 0.533 24 V N 0.784 120.315 119.914 -0.638 0.000 2.380 24 V HA -0.198 3.922 4.120 -0.000 0.000 0.251 24 V C 2.950 178.829 176.094 -0.358 0.000 1.063 24 V CA 2.162 64.079 62.300 -0.639 0.000 1.055 24 V CB -0.456 30.819 31.823 -0.915 0.000 0.657 24 V HN 0.233 nan 8.190 nan 0.000 0.455 25 R N -0.072 120.253 120.500 -0.291 0.000 2.097 25 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 25 R C 2.093 178.325 176.300 -0.112 0.000 1.135 25 R CA 1.968 57.968 56.100 -0.167 0.000 0.934 25 R CB -0.805 29.419 30.300 -0.127 0.000 0.846 25 R HN 0.488 nan 8.270 nan 0.000 0.431 26 L N -0.635 120.531 121.223 -0.095 0.000 2.056 26 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 26 L C 2.441 179.307 176.870 -0.006 0.000 1.078 26 L CA 1.332 56.150 54.840 -0.037 0.000 0.749 26 L CB -0.686 41.361 42.059 -0.019 0.000 0.901 26 L HN 0.256 nan 8.230 nan 0.000 0.433 27 A N 0.198 122.999 122.820 -0.031 0.000 2.054 27 A HA -0.208 4.112 4.320 -0.000 0.000 0.223 27 A C 2.162 179.735 177.584 -0.019 0.000 1.169 27 A CA 1.691 53.755 52.037 0.045 0.000 0.655 27 A CB -1.284 17.666 19.000 -0.083 0.000 0.812 27 A HN 0.628 nan 8.150 nan 0.000 0.462 28 G N -0.872 107.883 108.800 -0.075 0.000 2.216 28 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.269 28 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.269 28 G C 0.989 175.800 174.900 -0.148 0.000 0.981 28 G CA 1.219 46.273 45.100 -0.077 0.000 0.658 28 G HN 0.618 nan 8.290 nan 0.000 0.539 29 N N 1.069 119.607 118.700 -0.271 0.000 2.446 29 N HA 0.298 5.037 4.740 -0.000 0.000 0.179 29 N C 1.112 176.519 175.510 -0.172 0.000 1.054 29 N CA 1.739 54.581 53.050 -0.346 0.000 0.905 29 N CB 0.029 38.137 38.487 -0.632 0.000 0.973 29 N HN 1.005 nan 8.380 nan 0.000 0.448 30 G N -1.068 107.661 108.800 -0.119 0.000 2.600 30 G HA2 0.534 4.494 3.960 -0.000 0.000 0.293 30 G HA3 0.534 4.494 3.960 -0.000 0.000 0.293 30 G C -1.846 173.036 174.900 -0.029 0.000 1.408 30 G CA -0.656 44.444 45.100 0.001 0.000 0.782 30 G HN 0.167 nan 8.290 nan 0.000 0.482 31 E N -0.926 119.312 120.200 0.065 0.000 2.343 31 E HA 0.567 4.917 4.350 -0.000 0.000 0.270 31 E C -1.134 175.533 176.600 0.112 0.000 0.895 31 E CA -0.998 55.417 56.400 0.025 0.000 0.767 31 E CB 3.064 32.782 29.700 0.031 0.000 1.248 31 E HN 0.264 nan 8.360 nan 0.000 0.440 32 V N 2.111 122.052 119.914 0.044 0.000 2.432 32 V HA 0.086 4.206 4.120 -0.000 0.000 0.275 32 V C 0.777 176.939 176.094 0.114 0.000 1.043 32 V CA -0.246 62.129 62.300 0.126 0.000 0.925 32 V CB 1.076 32.945 31.823 0.077 0.000 0.985 32 V HN 0.722 nan 8.190 nan 0.000 0.466 33 V N 1.473 121.475 119.914 0.147 0.000 3.477 33 V HA 0.849 4.969 4.120 -0.000 0.000 0.297 33 V C 0.371 176.536 176.094 0.118 0.000 1.433 33 V CA 0.469 62.839 62.300 0.116 0.000 1.052 33 V CB 0.178 32.069 31.823 0.113 0.000 0.895 33 V HN 1.004 nan 8.190 nan 0.000 0.438 34 A N -0.629 122.276 122.820 0.142 0.000 2.582 34 A HA 0.798 5.118 4.320 -0.000 0.000 0.297 34 A C -1.493 176.188 177.584 0.162 0.000 1.059 34 A CA -0.030 52.105 52.037 0.164 0.000 0.705 34 A CB 1.971 21.152 19.000 0.300 0.000 1.279 34 A HN 0.864 nan 8.150 nan 0.000 0.404 35 V N 1.051 121.047 119.914 0.137 0.000 3.159 35 V HA 0.943 5.063 4.120 -0.000 0.000 0.308 35 V C -0.647 175.526 176.094 0.133 0.000 1.190 35 V CA 0.293 62.660 62.300 0.111 0.000 1.037 35 V CB 2.704 34.570 31.823 0.073 0.000 1.060 35 V HN 1.914 nan 8.190 nan 0.000 0.437 36 S N 1.592 117.352 115.700 0.100 0.000 2.556 36 S HA 0.886 5.356 4.470 -0.000 0.000 0.271 36 S C -1.041 173.588 174.600 0.049 0.000 1.135 36 S CA -0.205 58.057 58.200 0.103 0.000 0.858 36 S CB 1.873 65.153 63.200 0.134 0.000 1.114 36 S HN 1.740 nan 8.310 nan 0.000 0.468 37 S N 0.356 116.081 115.700 0.042 0.000 2.508 37 S HA 0.308 4.778 4.470 -0.000 0.000 0.182 37 S C 0.383 174.994 174.600 0.017 0.000 0.683 37 S CA -0.909 57.304 58.200 0.021 0.000 0.912 37 S CB -0.091 63.122 63.200 0.022 0.000 1.441 37 S HN 1.016 nan 8.310 nan 0.000 0.414 38 R N 0.135 120.642 120.500 0.011 0.000 2.859 38 R HA -0.264 4.076 4.340 -0.000 0.000 0.097 38 R C 0.398 176.704 176.300 0.009 0.000 0.418 38 R CA 2.407 58.511 56.100 0.006 0.000 0.350 38 R CB -2.003 28.295 30.300 -0.002 0.000 0.565 38 R HN 0.612 nan 8.270 nan 0.000 0.296 39 T N 1.629 116.189 114.554 0.010 0.000 2.739 39 T HA 0.268 4.617 4.350 -0.000 0.000 0.298 39 T C 0.978 175.683 174.700 0.007 0.000 0.929 39 T CA -0.269 61.835 62.100 0.008 0.000 1.014 39 T CB 1.152 70.025 68.868 0.008 0.000 0.914 39 T HN 0.194 nan 8.240 nan 0.000 0.509 40 L N 4.229 125.456 121.223 0.006 0.000 2.450 40 L HA -0.003 4.337 4.340 -0.000 0.000 0.224 40 L C 2.240 179.102 176.870 -0.014 0.000 1.149 40 L CA 1.621 56.460 54.840 -0.002 0.000 0.816 40 L CB -0.457 41.602 42.059 -0.001 0.000 0.932 40 L HN 0.713 nan 8.230 nan 0.000 0.449 41 E N -0.071 120.123 120.200 -0.008 0.000 2.046 41 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 41 E C 0.761 177.354 176.600 -0.012 0.000 0.982 41 E CA 0.761 57.154 56.400 -0.012 0.000 0.800 41 E CB -0.177 29.519 29.700 -0.007 0.000 0.756 41 E HN 0.608 nan 8.360 nan 0.000 0.449 42 S N -0.422 115.276 115.700 -0.003 0.000 2.576 42 S HA 0.480 4.950 4.470 -0.000 0.000 0.276 42 S C 0.632 175.237 174.600 0.008 0.000 1.339 42 S CA -0.025 58.177 58.200 0.003 0.000 1.039 42 S CB 1.412 64.619 63.200 0.012 0.000 0.902 42 S HN 0.686 nan 8.310 nan 0.000 0.516 43 A N 0.046 122.874 122.820 0.014 0.000 3.294 43 A HA -0.159 4.161 4.320 -0.000 0.000 0.242 43 A C 0.584 178.173 177.584 0.008 0.000 1.282 43 A CA 0.364 52.420 52.037 0.031 0.000 1.197 43 A CB -2.406 16.622 19.000 0.046 0.000 1.145 43 A HN 0.802 nan 8.150 nan 0.000 0.898 44 Q N -0.926 118.863 119.800 -0.018 0.000 2.471 44 Q HA 0.132 4.472 4.340 -0.000 0.000 0.375 44 Q C 1.375 177.339 176.000 -0.060 0.000 1.396 44 Q CA 1.298 57.076 55.803 -0.041 0.000 1.054 44 Q CB -0.104 28.605 28.738 -0.048 0.000 1.264 44 Q HN 2.094 nan 8.270 nan 0.000 0.465 50 Y N 2.860 123.099 120.300 -0.101 0.000 2.874 50 Y HA -0.085 4.465 4.550 -0.000 0.000 0.311 50 Y C -0.115 175.847 175.900 0.103 0.000 1.174 50 Y CA 2.213 60.333 58.100 0.033 0.000 1.414 50 Y CB -1.645 36.829 38.460 0.024 0.000 0.987 50 Y HN 0.486 nan 8.280 nan 0.000 0.547 51 H N -2.425 116.710 119.070 0.108 0.000 2.626 51 H HA -0.178 4.378 4.556 -0.000 0.000 0.317 51 H C -0.576 174.790 175.328 0.065 0.000 1.140 51 H CA -0.008 56.078 56.048 0.063 0.000 1.134 51 H CB -1.698 28.091 29.762 0.046 0.000 1.486 51 H HN 0.024 nan 8.280 nan 0.000 0.417 52 L N 2.275 123.574 121.223 0.126 0.000 2.313 52 L HA 0.206 4.546 4.340 -0.000 0.000 0.282 52 L C -1.266 175.631 176.870 0.044 0.000 1.092 52 L CA -2.183 52.709 54.840 0.087 0.000 0.831 52 L CB 0.461 42.564 42.059 0.072 0.000 1.159 52 L HN 0.073 nan 8.230 nan 0.000 0.442 53 P HA 0.116 nan 4.420 nan 0.000 0.237 53 P C -0.898 176.392 177.300 -0.017 0.000 1.701 53 P CA -0.037 63.077 63.100 0.023 0.000 0.955 53 P CB 0.231 31.955 31.700 0.039 0.000 1.937 54 K N -1.013 119.343 120.400 -0.073 0.000 9.632 54 K HA 0.462 4.781 4.320 -0.000 0.000 1.098 54 K C -1.230 175.155 176.600 -0.357 0.000 1.044 54 K CA -0.213 55.939 56.287 -0.225 0.000 0.776 54 K CB -1.062 31.288 32.500 -0.250 0.000 1.326 54 K HN 0.233 nan 8.250 nan 0.000 0.535 55 A N 1.103 123.574 122.820 -0.581 0.000 2.539 55 A HA 0.901 5.221 4.320 -0.000 0.000 0.296 55 A C -1.860 175.335 177.584 -0.648 0.000 1.073 55 A CA -0.714 51.043 52.037 -0.467 0.000 0.700 55 A CB 1.236 20.124 19.000 -0.188 0.000 1.296 55 A HN 0.485 nan 8.150 nan 0.000 0.405 56 Y N 0.059 120.361 120.300 0.004 0.000 2.524 56 Y HA 0.439 4.989 4.550 -0.000 0.000 0.347 56 Y C 0.128 176.023 175.900 -0.009 0.000 1.005 56 Y CA -0.672 57.425 58.100 -0.005 0.000 1.025 56 Y CB 2.341 40.795 38.460 -0.009 0.000 1.275 56 Y HN 0.763 nan 8.280 nan 0.000 0.460 57 D N -0.853 119.636 120.400 0.148 0.000 2.395 57 D HA 0.192 4.832 4.640 -0.000 0.000 0.213 57 D C -0.436 175.897 176.300 0.055 0.000 1.110 57 D CA -0.090 53.954 54.000 0.073 0.000 0.835 57 D CB 0.431 41.256 40.800 0.043 0.000 0.965 57 D HN 0.306 nan 8.370 nan 0.000 0.505 58 K N -0.009 120.434 120.400 0.071 0.000 2.513 58 K HA 0.253 4.573 4.320 -0.000 0.000 0.251 58 K C -0.086 176.489 176.600 -0.042 0.000 0.939 58 K CA -0.772 55.518 56.287 0.005 0.000 0.793 58 K CB 2.532 35.028 32.500 -0.007 0.000 1.241 58 K HN -0.095 nan 8.250 nan 0.000 0.431 59 L N 3.332 124.515 121.223 -0.067 0.000 2.131 59 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 59 L C 2.076 178.856 176.870 -0.149 0.000 1.092 59 L CA 2.005 56.780 54.840 -0.108 0.000 0.759 59 L CB -0.239 41.759 42.059 -0.102 0.000 0.903 59 L HN 0.860 nan 8.230 nan 0.000 0.435 60 E N -0.656 119.471 120.200 -0.121 0.000 2.097 60 E HA -0.289 4.061 4.350 -0.000 0.000 0.196 60 E C 1.502 177.995 176.600 -0.178 0.000 1.000 60 E CA 1.851 58.175 56.400 -0.126 0.000 0.804 60 E CB -0.164 29.484 29.700 -0.087 0.000 0.740 60 E HN 0.584 nan 8.360 nan 0.000 0.454 61 D N 0.281 120.557 120.400 -0.206 0.000 2.117 61 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 61 D C 1.984 177.813 176.300 -0.785 0.000 0.982 61 D CA 1.145 54.947 54.000 -0.330 0.000 0.828 61 D CB -0.315 40.410 40.800 -0.125 0.000 0.967 61 D HN 0.307 nan 8.370 nan 0.000 0.464 62 M N -0.056 119.023 119.600 -0.869 0.000 2.200 62 M HA -0.108 4.372 4.480 -0.000 0.000 0.265 62 M C 1.406 177.450 176.300 -0.427 0.000 1.066 62 M CA 0.814 55.556 55.300 -0.930 0.000 1.127 62 M CB 0.151 32.494 32.600 -0.429 0.000 1.379 62 M HN -0.082 nan 8.290 nan 0.000 0.420 63 L N 0.514 121.561 121.223 -0.293 0.000 2.265 63 L HA -0.040 4.300 4.340 -0.000 0.000 0.215 63 L C 2.475 179.242 176.870 -0.172 0.000 1.117 63 L CA 1.715 56.440 54.840 -0.192 0.000 0.782 63 L CB -1.312 40.652 42.059 -0.157 0.000 0.914 63 L HN 0.382 nan 8.230 nan 0.000 0.441 64 A N -1.810 120.890 122.820 -0.200 0.000 2.208 64 A HA -0.048 4.272 4.320 -0.000 0.000 0.209 64 A C 0.852 178.368 177.584 -0.113 0.000 1.161 64 A CA 0.056 52.010 52.037 -0.138 0.000 0.782 64 A CB -0.462 18.465 19.000 -0.121 0.000 0.816 64 A HN 0.302 nan 8.150 nan 0.000 0.477 65 D N 0.698 121.011 120.400 -0.145 0.000 2.344 65 D HA 0.098 4.738 4.640 -0.000 0.000 0.253 65 D C 0.540 176.817 176.300 -0.039 0.000 1.255 65 D CA -0.086 53.877 54.000 -0.062 0.000 0.894 65 D CB 0.556 41.340 40.800 -0.025 0.000 1.067 65 D HN 0.163 nan 8.370 nan 0.000 0.492 66 E N 1.606 121.793 120.200 -0.022 0.000 2.511 66 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 66 E C 1.397 177.991 176.600 -0.011 0.000 1.066 66 E CA 0.244 56.630 56.400 -0.024 0.000 0.871 66 E CB 0.138 29.826 29.700 -0.020 0.000 0.863 66 E HN 0.524 nan 8.360 nan 0.000 0.520 67 S N -0.480 115.224 115.700 0.007 0.000 2.535 67 S HA 0.137 4.607 4.470 -0.000 0.000 0.214 67 S C 0.927 175.536 174.600 0.015 0.000 0.980 67 S CA -0.322 57.887 58.200 0.015 0.000 0.907 67 S CB 0.023 63.242 63.200 0.032 0.000 0.790 67 S HN 0.018 nan 8.310 nan 0.000 0.510 68 I N 3.012 123.587 120.570 0.008 0.000 2.371 68 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 68 I C 0.464 176.561 176.117 -0.034 0.000 1.028 68 I CA -0.416 60.885 61.300 0.002 0.000 1.345 68 I CB 1.202 39.207 38.000 0.009 0.000 1.407 68 I HN 0.180 nan 8.210 nan 0.000 0.501 69 D N 5.019 125.388 120.400 -0.051 0.000 2.262 69 D HA 0.065 4.705 4.640 -0.000 0.000 0.212 69 D C 0.255 176.540 176.300 -0.024 0.000 0.964 69 D CA 1.120 55.101 54.000 -0.031 0.000 0.875 69 D CB 0.641 41.440 40.800 -0.003 0.000 0.996 69 D HN 0.185 nan 8.370 nan 0.000 0.497 70 V N 1.972 121.804 119.914 -0.137 0.000 2.735 70 V HA 0.264 4.384 4.120 -0.000 0.000 0.310 70 V C -0.570 175.508 176.094 -0.027 0.000 1.061 70 V CA -0.792 61.438 62.300 -0.116 0.000 0.913 70 V CB 3.075 34.664 31.823 -0.390 0.000 1.005 70 V HN -0.012 nan 8.190 nan 0.000 0.428 71 I N 3.856 124.451 120.570 0.042 0.000 2.330 71 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 71 I C -0.569 175.615 176.117 0.112 0.000 1.001 71 I CA -0.505 60.826 61.300 0.052 0.000 1.193 71 I CB 1.222 39.203 38.000 -0.031 0.000 1.345 71 I HN 0.754 nan 8.210 nan 0.000 0.461 72 Y N 7.181 127.477 120.300 -0.008 0.000 2.477 72 Y HA 0.396 4.946 4.550 -0.000 0.000 0.349 72 Y C -0.426 175.357 175.900 -0.196 0.000 0.977 72 Y CA -0.513 57.503 58.100 -0.141 0.000 1.214 72 Y CB 0.970 39.142 38.460 -0.480 0.000 1.124 72 Y HN 0.283 nan 8.280 nan 0.000 0.521 73 V N 7.308 126.862 119.914 -0.601 0.000 2.334 73 V HA 0.392 4.512 4.120 -0.000 0.000 0.267 73 V C 0.405 176.019 176.094 -0.800 0.000 1.040 73 V CA 0.105 62.046 62.300 -0.598 0.000 0.866 73 V CB 0.642 32.194 31.823 -0.452 0.000 1.019 73 V HN 0.924 nan 8.190 nan 0.000 0.468 74 A N 3.583 126.001 122.820 -0.670 0.000 2.749 74 A HA 0.462 4.782 4.320 -0.000 0.000 0.299 74 A C 0.737 178.273 177.584 -0.080 0.000 1.105 74 A CA -0.293 51.508 52.037 -0.393 0.000 0.987 74 A CB -0.037 18.707 19.000 -0.428 0.000 1.180 74 A HN 0.623 nan 8.150 nan 0.000 0.528 75 T N 0.789 115.335 114.554 -0.013 0.000 2.754 75 T HA 0.360 4.710 4.350 -0.000 0.000 0.286 75 T C 0.536 175.139 174.700 -0.162 0.000 0.997 75 T CA -0.015 62.058 62.100 -0.046 0.000 0.982 75 T CB 0.170 69.019 68.868 -0.032 0.000 1.027 75 T HN 0.281 nan 8.240 nan 0.000 0.529 76 I N 3.183 123.485 120.570 -0.445 0.000 2.906 76 I HA -0.113 4.057 4.170 -0.000 0.000 0.302 76 I C 1.709 177.308 176.117 -0.862 0.000 1.220 76 I CA 0.160 60.889 61.300 -0.951 0.000 1.441 76 I CB -0.141 37.222 38.000 -1.062 0.000 1.336 76 I HN 0.480 nan 8.210 nan 0.000 0.565 77 N N 4.537 122.714 118.700 -0.871 0.000 2.089 77 N HA -0.308 4.432 4.740 -0.000 0.000 0.198 77 N C 1.636 176.796 175.510 -0.582 0.000 1.017 77 N CA 2.081 54.655 53.050 -0.793 0.000 0.880 77 N CB -0.399 37.947 38.487 -0.236 0.000 1.042 77 N HN 0.875 nan 8.380 nan 0.000 0.446 78 Q N -0.004 119.540 119.800 -0.426 0.000 2.297 78 Q HA -0.033 4.307 4.340 -0.000 0.000 0.204 78 Q C 0.276 176.157 176.000 -0.199 0.000 0.962 78 Q CA 1.305 56.950 55.803 -0.264 0.000 0.879 78 Q CB 0.060 28.666 28.738 -0.219 0.000 0.947 78 Q HN 0.123 nan 8.270 nan 0.000 0.462 79 D N -0.023 120.222 120.400 -0.259 0.000 2.340 79 D HA 0.008 4.648 4.640 -0.000 0.000 0.220 79 D C 0.980 177.241 176.300 -0.066 0.000 1.039 79 D CA 0.310 54.218 54.000 -0.154 0.000 0.866 79 D CB -0.050 40.637 40.800 -0.189 0.000 0.913 79 D HN 0.506 nan 8.370 nan 0.000 0.523 80 H N -0.825 118.143 119.070 -0.170 0.000 2.321 80 H HA -0.190 4.366 4.556 -0.000 0.000 0.300 80 H C 1.772 176.971 175.328 -0.214 0.000 1.087 80 H CA 1.097 57.019 56.048 -0.209 0.000 1.319 80 H CB 0.111 29.739 29.762 -0.222 0.000 1.379 80 H HN 0.164 nan 8.280 nan 0.000 0.501 81 Y N 2.344 122.572 120.300 -0.120 0.000 2.070 81 Y HA -0.320 4.230 4.550 -0.000 0.000 0.280 81 Y C 2.604 178.412 175.900 -0.153 0.000 1.148 81 Y CA 2.155 60.153 58.100 -0.171 0.000 1.125 81 Y CB -0.283 38.099 38.460 -0.130 0.000 0.975 81 Y HN 0.022 nan 8.280 nan 0.000 0.492 82 K N -0.345 119.872 120.400 -0.305 0.000 2.063 82 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 82 K C 1.775 178.184 176.600 -0.319 0.000 1.048 82 K CA 2.055 58.127 56.287 -0.357 0.000 0.928 82 K CB -0.487 31.947 32.500 -0.110 0.000 0.713 82 K HN 0.316 nan 8.250 nan 0.000 0.442 83 V N 1.219 120.989 119.914 -0.240 0.000 2.346 83 V HA -0.120 4.000 4.120 -0.000 0.000 0.244 83 V C 2.542 178.490 176.094 -0.243 0.000 1.037 83 V CA 1.736 63.910 62.300 -0.210 0.000 1.029 83 V CB -0.494 31.228 31.823 -0.169 0.000 0.663 83 V HN 0.546 nan 8.190 nan 0.000 0.454 84 A N -0.099 122.548 122.820 -0.289 0.000 1.933 84 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 84 A C 2.319 179.724 177.584 -0.299 0.000 1.175 84 A CA 2.214 54.073 52.037 -0.297 0.000 0.628 84 A CB -0.466 18.312 19.000 -0.371 0.000 0.814 84 A HN 0.526 nan 8.150 nan 0.000 0.444 85 K N -0.326 119.833 120.400 -0.402 0.000 2.057 85 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 85 K C 2.145 178.590 176.600 -0.258 0.000 1.050 85 K CA 1.161 57.220 56.287 -0.380 0.000 0.935 85 K CB -0.321 31.818 32.500 -0.601 0.000 0.715 85 K HN 0.356 nan 8.250 nan 0.000 0.439 86 A N 1.046 123.720 122.820 -0.243 0.000 1.902 86 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 86 A C 2.322 179.812 177.584 -0.157 0.000 1.181 86 A CA 1.809 53.738 52.037 -0.179 0.000 0.623 86 A CB -0.793 18.108 19.000 -0.165 0.000 0.818 86 A HN 0.477 nan 8.150 nan 0.000 0.443 87 A N -0.288 122.435 122.820 -0.163 0.000 1.902 87 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 87 A C 2.187 179.692 177.584 -0.132 0.000 1.181 87 A CA 1.459 53.412 52.037 -0.140 0.000 0.623 87 A CB -0.591 18.330 19.000 -0.131 0.000 0.818 87 A HN 0.468 nan 8.150 nan 0.000 0.443 88 L N -0.538 120.603 121.223 -0.137 0.000 1.994 88 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 88 L C 2.431 179.235 176.870 -0.110 0.000 1.071 88 L CA 1.158 55.927 54.840 -0.119 0.000 0.745 88 L CB -0.571 41.419 42.059 -0.115 0.000 0.892 88 L HN 0.363 nan 8.230 nan 0.000 0.431 89 L N -0.299 120.856 121.223 -0.113 0.000 2.349 89 L HA -0.195 4.145 4.340 -0.000 0.000 0.220 89 L C 2.288 179.102 176.870 -0.094 0.000 1.130 89 L CA 0.843 55.625 54.840 -0.097 0.000 0.791 89 L CB -0.617 41.382 42.059 -0.100 0.000 0.918 89 L HN 0.281 nan 8.230 nan 0.000 0.444 90 A N -0.921 121.835 122.820 -0.106 0.000 2.308 90 A HA 0.404 4.724 4.320 -0.000 0.000 0.217 90 A C 1.679 179.198 177.584 -0.108 0.000 1.216 90 A CA 0.610 52.585 52.037 -0.103 0.000 0.864 90 A CB 0.034 18.966 19.000 -0.112 0.000 0.902 90 A HN 0.466 nan 8.150 nan 0.000 0.499 91 G N -0.499 108.230 108.800 -0.119 0.000 2.157 91 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.248 91 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.248 91 G C -0.019 174.750 174.900 -0.218 0.000 0.979 91 G CA 0.281 45.293 45.100 -0.147 0.000 0.650 91 G HN 0.362 nan 8.290 nan 0.000 0.529 92 K N 0.994 121.278 120.400 -0.192 0.000 2.143 92 K HA 0.523 4.843 4.320 -0.000 0.000 0.272 92 K C 0.521 176.983 176.600 -0.231 0.000 1.001 92 K CA -0.691 55.470 56.287 -0.211 0.000 0.915 92 K CB 0.500 32.929 32.500 -0.118 0.000 1.047 92 K HN 0.555 nan 8.250 nan 0.000 0.458 93 H N -0.685 118.384 119.070 -0.001 0.000 2.757 93 H HA 0.258 4.814 4.556 -0.000 0.000 0.370 93 H C -0.123 175.239 175.328 0.056 0.000 1.172 93 H CA -0.220 55.870 56.048 0.071 0.000 1.426 93 H CB 0.623 30.454 29.762 0.115 0.000 1.438 93 H HN 0.070 nan 8.280 nan 0.000 0.612 94 V N 2.432 122.484 119.914 0.230 0.000 2.686 94 V HA 0.164 4.284 4.120 -0.000 0.000 0.306 94 V C -1.024 175.210 176.094 0.233 0.000 1.065 94 V CA -0.776 61.604 62.300 0.132 0.000 0.894 94 V CB 2.093 33.910 31.823 -0.010 0.000 1.004 94 V HN 0.407 nan 8.190 nan 0.000 0.424 95 L N 6.160 127.536 121.223 0.255 0.000 2.305 95 L HA 0.743 5.083 4.340 -0.000 0.000 0.284 95 L C -0.662 176.320 176.870 0.185 0.000 1.013 95 L CA -0.035 55.007 54.840 0.337 0.000 0.819 95 L CB 1.702 44.050 42.059 0.481 0.000 1.227 95 L HN 0.466 nan 8.230 nan 0.000 0.417 96 V N 4.011 124.004 119.914 0.132 0.000 2.370 96 V HA 0.389 4.509 4.120 -0.000 0.000 0.283 96 V C 0.170 176.257 176.094 -0.012 0.000 1.023 96 V CA -0.875 61.338 62.300 -0.145 0.000 0.857 96 V CB 1.146 32.738 31.823 -0.385 0.000 0.985 96 V HN 0.739 nan 8.190 nan 0.000 0.443 97 E N 4.155 124.257 120.200 -0.162 0.000 2.502 97 E HA 0.056 4.406 4.350 -0.000 0.000 0.261 97 E C 0.173 176.831 176.600 0.096 0.000 0.974 97 E CA -0.095 56.330 56.400 0.042 0.000 0.936 97 E CB 0.417 30.128 29.700 0.019 0.000 0.926 97 E HN 0.726 nan 8.360 nan 0.000 0.459 98 K N 4.656 125.145 120.400 0.148 0.000 2.355 98 K HA 0.279 4.599 4.320 -0.000 0.000 0.270 98 K C -2.317 174.335 176.600 0.086 0.000 1.003 98 K CA -1.280 55.084 56.287 0.128 0.000 0.957 98 K CB -0.190 32.314 32.500 0.008 0.000 0.939 98 K HN 0.214 nan 8.250 nan 0.000 0.482 99 P HA 0.030 nan 4.420 nan 0.000 0.280 99 P C -0.041 177.457 177.300 0.330 0.000 1.244 99 P CA -0.457 62.752 63.100 0.182 0.000 0.784 99 P CB 0.622 32.422 31.700 0.167 0.000 0.913 100 F N 2.658 122.707 119.950 0.165 0.000 2.027 100 F HA -0.223 4.304 4.527 -0.000 0.000 0.297 100 F C 1.169 177.094 175.800 0.208 0.000 1.129 100 F CA 2.430 60.524 58.000 0.157 0.000 1.195 100 F CB -0.016 39.067 39.000 0.138 0.000 0.960 100 F HN 0.415 nan 8.300 nan 0.000 0.485 101 T N -3.334 111.390 114.554 0.283 0.000 2.841 101 T HA 0.341 4.691 4.350 -0.000 0.000 0.296 101 T C 0.382 175.162 174.700 0.133 0.000 1.166 101 T CA -0.701 61.477 62.100 0.131 0.000 1.007 101 T CB 1.408 70.337 68.868 0.101 0.000 1.253 101 T HN 0.122 nan 8.240 nan 0.000 0.511 102 L N -0.150 121.098 121.223 0.042 0.000 2.179 102 L HA 0.182 4.521 4.340 -0.000 0.000 0.208 102 L C 1.056 177.992 176.870 0.111 0.000 1.096 102 L CA 0.909 55.776 54.840 0.046 0.000 0.779 102 L CB -0.021 41.995 42.059 -0.071 0.000 0.922 102 L HN 0.730 nan 8.230 nan 0.000 0.443 103 T N -2.397 112.199 114.554 0.069 0.000 2.841 103 T HA 0.128 4.478 4.350 -0.000 0.000 0.283 103 T C 0.186 174.963 174.700 0.127 0.000 1.000 103 T CA -0.498 61.646 62.100 0.074 0.000 0.977 103 T CB 1.869 70.714 68.868 -0.038 0.000 0.979 103 T HN 0.034 nan 8.240 nan 0.000 0.446 104 Y N 2.881 123.220 120.300 0.064 0.000 2.256 104 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 104 Y C 1.753 177.697 175.900 0.073 0.000 1.155 104 Y CA 1.794 59.944 58.100 0.083 0.000 1.203 104 Y CB 0.081 38.577 38.460 0.060 0.000 0.980 104 Y HN 0.631 nan 8.280 nan 0.000 0.530 105 D N -0.080 120.287 120.400 -0.054 0.000 2.097 105 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 105 D C 2.075 178.277 176.300 -0.163 0.000 0.984 105 D CA 1.498 55.413 54.000 -0.142 0.000 0.826 105 D CB -0.367 40.399 40.800 -0.057 0.000 0.973 105 D HN 0.532 nan 8.370 nan 0.000 0.460 106 Q N 0.493 120.179 119.800 -0.190 0.000 2.077 106 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 106 Q C 2.209 178.235 176.000 0.043 0.000 0.989 106 Q CA 1.742 57.393 55.803 -0.253 0.000 0.853 106 Q CB -0.178 28.316 28.738 -0.407 0.000 0.907 106 Q HN 0.227 nan 8.270 nan 0.000 0.418 107 A N 1.099 123.967 122.820 0.081 0.000 1.873 107 A HA -0.238 4.082 4.320 -0.000 0.000 0.215 107 A C 1.860 179.584 177.584 0.233 0.000 1.186 107 A CA 1.746 53.959 52.037 0.295 0.000 0.616 107 A CB -0.721 18.513 19.000 0.389 0.000 0.823 107 A HN 0.321 nan 8.150 nan 0.000 0.442 108 N N -0.178 118.485 118.700 -0.062 0.000 2.069 108 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 108 N C 1.763 177.314 175.510 0.068 0.000 1.031 108 N CA 1.848 54.860 53.050 -0.062 0.000 0.852 108 N CB -0.333 37.947 38.487 -0.345 0.000 1.018 108 N HN 0.636 nan 8.380 nan 0.000 0.423 109 E N -0.657 119.567 120.200 0.040 0.000 2.097 109 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 109 E C 1.653 178.313 176.600 0.099 0.000 1.000 109 E CA 0.990 57.442 56.400 0.087 0.000 0.804 109 E CB -0.089 29.689 29.700 0.130 0.000 0.740 109 E HN 0.198 nan 8.360 nan 0.000 0.454 110 L N -0.118 121.169 121.223 0.106 0.000 2.017 110 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 110 L C 2.165 179.007 176.870 -0.046 0.000 1.073 110 L CA 1.608 56.439 54.840 -0.015 0.000 0.745 110 L CB -0.897 41.113 42.059 -0.082 0.000 0.894 110 L HN 0.210 nan 8.230 nan 0.000 0.432 111 F N -0.810 119.208 119.950 0.115 0.000 2.293 111 F HA -0.097 4.430 4.527 -0.000 0.000 0.300 111 F C 2.316 178.133 175.800 0.029 0.000 1.086 111 F CA 0.912 58.947 58.000 0.059 0.000 1.375 111 F CB -0.779 38.233 39.000 0.019 0.000 1.045 111 F HN 0.072 nan 8.300 nan 0.000 0.516 112 A N -0.278 122.651 122.820 0.181 0.000 1.874 112 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 112 A C 2.075 179.702 177.584 0.071 0.000 1.189 112 A CA 1.156 53.259 52.037 0.109 0.000 0.615 112 A CB -1.012 18.035 19.000 0.078 0.000 0.830 112 A HN 0.307 nan 8.150 nan 0.000 0.443 113 L N 0.127 121.379 121.223 0.047 0.000 1.989 113 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 113 L C 2.622 179.499 176.870 0.011 0.000 1.071 113 L CA 2.393 57.241 54.840 0.013 0.000 0.749 113 L CB -0.788 41.260 42.059 -0.017 0.000 0.890 113 L HN 0.333 nan 8.230 nan 0.000 0.431 114 A N -0.879 121.947 122.820 0.011 0.000 1.986 114 A HA -0.312 4.007 4.320 -0.000 0.000 0.220 114 A C 2.304 179.925 177.584 0.062 0.000 1.171 114 A CA 2.052 54.105 52.037 0.026 0.000 0.640 114 A CB -0.761 18.246 19.000 0.012 0.000 0.811 114 A HN 0.708 nan 8.150 nan 0.000 0.451 115 E N -0.608 119.639 120.200 0.078 0.000 2.028 115 E HA -0.103 4.246 4.350 -0.000 0.000 0.190 115 E C 2.171 178.802 176.600 0.052 0.000 0.984 115 E CA 1.031 57.477 56.400 0.076 0.000 0.800 115 E CB -0.179 29.570 29.700 0.083 0.000 0.758 115 E HN 0.469 nan 8.360 nan 0.000 0.448 116 S N -0.186 115.538 115.700 0.040 0.000 2.378 116 S HA -0.245 4.225 4.470 -0.000 0.000 0.229 116 S C 1.896 176.508 174.600 0.020 0.000 1.052 116 S CA 1.546 59.761 58.200 0.026 0.000 1.084 116 S CB -0.414 62.795 63.200 0.016 0.000 0.950 116 S HN 0.519 nan 8.310 nan 0.000 0.440 117 C N 0.777 120.086 119.300 0.015 0.000 2.626 117 C HA 0.345 4.805 4.460 -0.000 0.000 0.266 117 C C 0.918 175.919 174.990 0.018 0.000 1.317 117 C CA -0.587 58.433 59.018 0.003 0.000 1.716 117 C CB -1.840 25.889 27.740 -0.019 0.000 1.819 117 C HN 0.735 nan 8.230 nan 0.000 0.578 118 N N 0.651 119.378 118.700 0.044 0.000 2.696 118 N HA -0.159 4.581 4.740 -0.000 0.000 0.256 118 N C -0.998 174.580 175.510 0.114 0.000 1.031 118 N CA 0.528 53.622 53.050 0.074 0.000 0.730 118 N CB -1.159 37.367 38.487 0.065 0.000 0.894 118 N HN 0.562 nan 8.380 nan 0.000 0.544 119 L N 0.289 121.593 121.223 0.134 0.000 2.341 119 L HA 0.575 4.915 4.340 -0.000 0.000 0.267 119 L C 0.329 177.417 176.870 0.364 0.000 1.009 119 L CA -1.175 53.816 54.840 0.252 0.000 0.819 119 L CB 1.058 43.152 42.059 0.059 0.000 1.323 119 L HN 0.100 nan 8.230 nan 0.000 0.425 120 F N 2.636 122.883 119.950 0.495 0.000 2.495 120 F HA 0.440 4.967 4.527 -0.000 0.000 0.365 120 F C -0.501 175.414 175.800 0.192 0.000 1.090 120 F CA -0.090 58.028 58.000 0.196 0.000 1.235 120 F CB 0.802 39.767 39.000 -0.059 0.000 1.119 120 F HN 0.239 nan 8.300 nan 0.000 0.562 121 L N 8.535 129.489 121.223 -0.449 0.000 2.446 121 L HA 0.526 4.866 4.340 -0.000 0.000 0.268 121 L C -1.569 175.104 176.870 -0.327 0.000 0.975 121 L CA -0.325 54.367 54.840 -0.246 0.000 0.848 121 L CB 1.404 43.345 42.059 -0.197 0.000 1.225 121 L HN 0.809 nan 8.230 nan 0.000 0.410 122 M N 2.850 122.427 119.600 -0.038 0.000 2.572 122 M HA 0.467 4.947 4.480 -0.000 0.000 0.299 122 M C -0.989 175.521 176.300 0.349 0.000 1.205 122 M CA -0.635 54.769 55.300 0.173 0.000 0.876 122 M CB 2.507 35.354 32.600 0.411 0.000 1.728 122 M HN 0.724 nan 8.290 nan 0.000 0.458 123 E N 1.652 122.026 120.200 0.291 0.000 2.259 123 E HA 0.481 4.831 4.350 -0.000 0.000 0.281 123 E C -0.891 175.915 176.600 0.344 0.000 1.027 123 E CA -0.410 56.211 56.400 0.369 0.000 0.838 123 E CB 1.310 31.140 29.700 0.217 0.000 1.066 123 E HN 0.712 nan 8.360 nan 0.000 0.401 124 A N 5.856 128.882 122.820 0.344 0.000 2.473 124 A HA 0.003 4.323 4.320 -0.000 0.000 0.282 124 A C 0.990 178.746 177.584 0.286 0.000 1.163 124 A CA 0.456 52.688 52.037 0.326 0.000 0.827 124 A CB -0.134 19.102 19.000 0.395 0.000 1.098 124 A HN 1.009 nan 8.150 nan 0.000 0.515 125 Q N 2.752 122.754 119.800 0.336 0.000 2.656 125 Q HA -0.442 3.898 4.340 -0.000 0.000 0.471 125 Q C 0.225 176.388 176.000 0.270 0.000 0.510 125 Q CA 2.447 58.457 55.803 0.345 0.000 1.002 125 Q CB -0.738 28.223 28.738 0.373 0.000 2.019 125 Q HN 0.876 nan 8.270 nan 0.000 1.094 126 K N -0.190 120.427 120.400 0.361 0.000 3.311 126 K HA -0.125 4.195 4.320 -0.000 0.000 0.273 126 K C 0.063 176.960 176.600 0.496 0.000 1.362 126 K CA 1.195 57.776 56.287 0.491 0.000 0.823 126 K CB -1.806 30.844 32.500 0.249 0.000 1.719 126 K HN 1.294 nan 8.250 nan 0.000 0.514 127 S N -3.499 112.398 115.700 0.328 0.000 2.581 127 S HA -0.130 4.340 4.470 -0.000 0.000 0.264 127 S C 0.308 175.008 174.600 0.167 0.000 1.362 127 S CA 0.503 58.839 58.200 0.228 0.000 1.150 127 S CB -1.678 61.736 63.200 0.358 0.000 1.424 127 S HN 0.248 nan 8.310 nan 0.000 0.682 128 V N 0.305 120.182 119.914 -0.063 0.000 3.542 128 V HA 0.476 4.596 4.120 -0.000 0.000 0.296 128 V C 0.902 176.530 176.094 -0.776 0.000 1.364 128 V CA 0.884 62.852 62.300 -0.553 0.000 1.118 128 V CB -0.356 30.952 31.823 -0.859 0.000 0.972 128 V HN 0.627 nan 8.190 nan 0.000 0.430 129 F N -0.429 119.443 119.950 -0.130 0.000 2.711 129 F HA 0.403 4.930 4.527 -0.000 0.000 0.296 129 F C 1.196 176.980 175.800 -0.025 0.000 1.096 129 F CA -0.602 57.338 58.000 -0.101 0.000 1.280 129 F CB 0.151 39.092 39.000 -0.098 0.000 1.060 129 F HN -0.004 nan 8.300 nan 0.000 0.608 130 I N 0.997 121.666 120.570 0.164 0.000 2.815 130 I HA 0.045 4.215 4.170 -0.000 0.000 0.291 130 I C -1.424 174.752 176.117 0.098 0.000 1.209 130 I CA -1.383 59.984 61.300 0.112 0.000 1.431 130 I CB 0.172 38.216 38.000 0.074 0.000 1.351 130 I HN -0.137 nan 8.210 nan 0.000 0.585 131 P HA -0.230 nan 4.420 nan 0.000 0.218 131 P C 1.491 178.829 177.300 0.062 0.000 1.148 131 P CA 1.534 64.671 63.100 0.063 0.000 0.822 131 P CB -0.004 31.722 31.700 0.043 0.000 0.784 132 M N -0.255 119.383 119.600 0.064 0.000 2.229 132 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 132 M C 1.716 178.067 176.300 0.085 0.000 1.063 132 M CA 1.806 57.141 55.300 0.058 0.000 1.114 132 M CB -1.685 30.938 32.600 0.039 0.000 1.387 132 M HN -0.204 nan 8.290 nan 0.000 0.420 133 T N -0.002 114.636 114.554 0.140 0.000 2.746 133 T HA -0.163 4.186 4.350 -0.000 0.000 0.267 133 T C 1.690 176.449 174.700 0.098 0.000 1.039 133 T CA 1.554 63.771 62.100 0.195 0.000 1.142 133 T CB -0.157 68.892 68.868 0.302 0.000 0.866 133 T HN 0.362 nan 8.240 nan 0.000 0.444 134 Q N 0.461 120.316 119.800 0.091 0.000 2.124 134 Q HA -0.000 4.340 4.340 -0.000 0.000 0.202 134 Q C 2.448 178.443 176.000 -0.008 0.000 0.977 134 Q CA 0.842 56.669 55.803 0.040 0.000 0.850 134 Q CB -0.771 28.000 28.738 0.054 0.000 0.901 134 Q HN 0.359 nan 8.270 nan 0.000 0.429 135 V N 0.190 120.108 119.914 0.005 0.000 2.307 135 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 135 V C 1.878 177.951 176.094 -0.035 0.000 1.045 135 V CA 1.192 63.486 62.300 -0.010 0.000 1.024 135 V CB -0.478 31.348 31.823 0.005 0.000 0.651 135 V HN 0.294 nan 8.190 nan 0.000 0.449 136 I N 0.364 120.914 120.570 -0.034 0.000 2.127 136 I HA -0.245 3.925 4.170 -0.000 0.000 0.241 136 I C 2.391 178.412 176.117 -0.160 0.000 1.075 136 I CA 1.682 62.937 61.300 -0.076 0.000 1.334 136 I CB -1.339 36.630 38.000 -0.053 0.000 1.040 136 I HN 0.358 nan 8.210 nan 0.000 0.405 137 K N 1.556 121.837 120.400 -0.200 0.000 2.032 137 K HA -0.264 4.056 4.320 -0.000 0.000 0.209 137 K C 2.146 178.613 176.600 -0.220 0.000 1.048 137 K CA 2.229 58.334 56.287 -0.302 0.000 0.927 137 K CB -0.039 32.262 32.500 -0.332 0.000 0.712 137 K HN 0.433 nan 8.250 nan 0.000 0.441 138 K N 0.555 120.870 120.400 -0.141 0.000 2.025 138 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 138 K C 2.158 178.710 176.600 -0.080 0.000 1.049 138 K CA 1.423 57.651 56.287 -0.098 0.000 0.933 138 K CB -0.625 31.837 32.500 -0.064 0.000 0.714 138 K HN 0.144 nan 8.250 nan 0.000 0.438 139 L N 1.091 122.270 121.223 -0.072 0.000 1.997 139 L HA -0.196 4.144 4.340 -0.000 0.000 0.216 139 L C 2.335 179.171 176.870 -0.057 0.000 1.074 139 L CA 1.632 56.440 54.840 -0.054 0.000 0.763 139 L CB -0.248 41.781 42.059 -0.051 0.000 0.890 139 L HN 0.283 nan 8.230 nan 0.000 0.434 140 L N -1.031 120.137 121.223 -0.092 0.000 2.093 140 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 140 L C 2.648 179.493 176.870 -0.042 0.000 1.085 140 L CA 1.031 55.829 54.840 -0.069 0.000 0.755 140 L CB -0.815 41.147 42.059 -0.162 0.000 0.904 140 L HN 0.328 nan 8.230 nan 0.000 0.435 141 A N -0.459 122.315 122.820 -0.077 0.000 2.121 141 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 141 A C 1.701 179.270 177.584 -0.026 0.000 1.154 141 A CA 1.226 53.234 52.037 -0.048 0.000 0.679 141 A CB -0.393 18.562 19.000 -0.076 0.000 0.795 141 A HN 0.430 nan 8.150 nan 0.000 0.458 142 S N -0.792 114.891 115.700 -0.028 0.000 2.514 142 S HA 0.442 4.912 4.470 -0.000 0.000 0.179 142 S C 1.043 175.639 174.600 -0.008 0.000 1.409 142 S CA 0.332 58.522 58.200 -0.017 0.000 1.138 142 S CB -0.401 62.787 63.200 -0.021 0.000 1.217 142 S HN 1.428 nan 8.310 nan 0.000 0.493 143 G N 2.259 111.060 108.800 0.002 0.000 2.438 143 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.333 143 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.333 143 G C 1.027 175.932 174.900 0.007 0.000 0.922 143 G CA 0.985 46.090 45.100 0.009 0.000 0.763 143 G HN 0.666 nan 8.290 nan 0.000 0.511 144 E N -0.530 119.671 120.200 0.001 0.000 2.208 144 E HA -0.215 4.135 4.350 -0.000 0.000 0.202 144 E C 2.340 178.944 176.600 0.007 0.000 1.014 144 E CA 1.604 58.005 56.400 0.000 0.000 0.819 144 E CB -0.094 29.602 29.700 -0.007 0.000 0.735 144 E HN 1.003 nan 8.360 nan 0.000 0.469 145 I N -4.439 116.139 120.570 0.014 0.000 3.833 145 I HA 0.380 4.549 4.170 -0.000 0.000 0.328 145 I C 0.865 177.001 176.117 0.032 0.000 1.554 145 I CA 0.127 61.441 61.300 0.023 0.000 1.116 145 I CB 0.518 38.532 38.000 0.024 0.000 1.182 145 I HN 0.025 nan 8.210 nan 0.000 0.459 146 G N 2.601 111.417 108.800 0.026 0.000 2.550 146 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.277 146 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.277 146 G C -0.225 174.695 174.900 0.034 0.000 1.190 146 G CA 0.538 45.653 45.100 0.026 0.000 0.971 146 G HN 0.758 nan 8.290 nan 0.000 0.559 147 E N -0.285 119.933 120.200 0.028 0.000 2.229 147 E HA 0.467 4.817 4.350 -0.000 0.000 0.283 147 E C 0.276 176.895 176.600 0.031 0.000 1.030 147 E CA -0.704 55.711 56.400 0.025 0.000 0.836 147 E CB 0.972 30.677 29.700 0.008 0.000 1.068 147 E HN 0.466 nan 8.360 nan 0.000 0.401 148 V N 6.843 126.777 119.914 0.034 0.000 2.508 148 V HA -0.006 4.114 4.120 -0.000 0.000 0.281 148 V C 0.956 177.029 176.094 -0.035 0.000 1.041 148 V CA -0.069 62.245 62.300 0.024 0.000 1.016 148 V CB 0.913 32.761 31.823 0.041 0.000 0.984 148 V HN 0.772 nan 8.190 nan 0.000 0.478 149 I N 2.750 123.322 120.570 0.004 0.000 3.443 149 I HA 0.188 4.358 4.170 -0.000 0.000 0.277 149 I C 0.944 177.051 176.117 -0.016 0.000 1.169 149 I CA 0.970 62.261 61.300 -0.016 0.000 1.419 149 I CB 0.415 38.418 38.000 0.005 0.000 1.331 149 I HN 0.668 nan 8.210 nan 0.000 0.458 150 S N 0.585 116.319 115.700 0.057 0.000 2.546 150 S HA 0.764 5.234 4.470 -0.000 0.000 0.274 150 S C -1.165 173.556 174.600 0.201 0.000 1.121 150 S CA -0.490 57.755 58.200 0.075 0.000 0.887 150 S CB 1.786 64.988 63.200 0.005 0.000 1.094 150 S HN 0.063 nan 8.310 nan 0.000 0.474 151 I N 2.481 123.149 120.570 0.164 0.000 2.533 151 I HA 0.490 4.660 4.170 -0.000 0.000 0.290 151 I C -0.519 175.723 176.117 0.209 0.000 1.056 151 I CA -0.592 60.832 61.300 0.208 0.000 1.057 151 I CB 2.290 40.377 38.000 0.145 0.000 1.240 151 I HN 0.595 nan 8.210 nan 0.000 0.423 152 S N 3.808 119.664 115.700 0.260 0.000 2.521 152 S HA 0.723 5.193 4.470 -0.000 0.000 0.295 152 S C -1.088 173.646 174.600 0.223 0.000 1.098 152 S CA -0.354 57.986 58.200 0.235 0.000 0.999 152 S CB 1.722 65.086 63.200 0.273 0.000 1.034 152 S HN 0.623 nan 8.310 nan 0.000 0.483 153 S N 2.607 118.449 115.700 0.237 0.000 2.548 153 S HA 0.728 5.198 4.470 -0.000 0.000 0.276 153 S C -1.300 173.486 174.600 0.310 0.000 1.129 153 S CA -0.368 57.999 58.200 0.277 0.000 0.931 153 S CB 1.699 65.074 63.200 0.292 0.000 1.068 153 S HN 0.724 nan 8.310 nan 0.000 0.480 154 T N 3.434 118.181 114.554 0.321 0.000 2.861 154 T HA 0.636 4.986 4.350 -0.000 0.000 0.287 154 T C -1.098 173.793 174.700 0.318 0.000 1.003 154 T CA -0.440 61.844 62.100 0.307 0.000 0.977 154 T CB 1.751 70.794 68.868 0.291 0.000 0.996 154 T HN 0.563 nan 8.240 nan 0.000 0.448 155 T N 2.473 117.175 114.554 0.248 0.000 2.841 155 T HA 0.725 5.075 4.350 -0.000 0.000 0.285 155 T C -0.837 173.988 174.700 0.208 0.000 0.991 155 T CA -0.608 61.691 62.100 0.332 0.000 0.966 155 T CB 1.380 70.378 68.868 0.218 0.000 0.962 155 T HN 0.753 nan 8.240 nan 0.000 0.438 156 A N 3.094 126.080 122.820 0.277 0.000 2.335 156 A HA 0.724 5.044 4.320 -0.000 0.000 0.304 156 A C -1.502 176.044 177.584 -0.063 0.000 1.118 156 A CA -0.664 51.392 52.037 0.032 0.000 0.757 156 A CB 0.759 19.704 19.000 -0.091 0.000 1.188 156 A HN 0.902 nan 8.150 nan 0.000 0.460 157 Y N 3.972 124.283 120.300 0.018 0.000 2.863 157 Y HA 0.311 4.861 4.550 -0.000 0.000 0.348 157 Y C -1.631 174.180 175.900 -0.149 0.000 1.028 157 Y CA -1.873 56.208 58.100 -0.032 0.000 1.213 157 Y CB 1.503 39.927 38.460 -0.060 0.000 1.120 157 Y HN 0.620 nan 8.280 nan 0.000 0.598 158 P HA -0.119 nan 4.420 nan 0.000 0.228 158 P C 0.213 177.437 177.300 -0.126 0.000 1.151 158 P CA 1.263 64.312 63.100 -0.084 0.000 0.770 158 P CB 0.507 32.164 31.700 -0.071 0.000 0.786 159 N N -0.389 118.239 118.700 -0.120 0.000 2.321 159 N HA 0.086 4.826 4.740 -0.000 0.000 0.242 159 N C 1.183 176.471 175.510 -0.370 0.000 1.141 159 N CA -0.218 52.669 53.050 -0.272 0.000 0.864 159 N CB 0.060 38.461 38.487 -0.143 0.000 1.100 159 N HN 0.072 nan 8.380 nan 0.000 0.510 160 I N 0.970 121.349 120.570 -0.318 0.000 2.700 160 I HA -0.178 3.992 4.170 -0.000 0.000 0.261 160 I C 1.191 177.043 176.117 -0.441 0.000 1.219 160 I CA 1.373 62.398 61.300 -0.459 0.000 1.463 160 I CB 0.117 37.576 38.000 -0.902 0.000 1.092 160 I HN -0.024 nan 8.210 nan 0.000 0.452 161 D N -0.476 119.702 120.400 -0.370 0.000 2.363 161 D HA -0.107 4.533 4.640 -0.000 0.000 0.226 161 D C 1.642 177.884 176.300 -0.096 0.000 1.020 161 D CA 0.647 54.520 54.000 -0.211 0.000 0.892 161 D CB -0.249 40.465 40.800 -0.143 0.000 0.900 161 D HN 0.581 nan 8.370 nan 0.000 0.531 162 H N -0.691 118.347 119.070 -0.054 0.000 2.489 162 H HA -0.019 4.537 4.556 -0.000 0.000 0.295 162 H C 0.529 175.860 175.328 0.006 0.000 1.082 162 H CA 0.041 56.085 56.048 -0.005 0.000 1.295 162 H CB 0.459 30.230 29.762 0.014 0.000 1.380 162 H HN -0.094 nan 8.280 nan 0.000 0.548 163 V N 2.434 122.372 119.914 0.039 0.000 2.334 163 V HA -0.027 4.092 4.120 -0.000 0.000 0.267 163 V C 1.343 177.392 176.094 -0.075 0.000 1.040 163 V CA 0.182 62.461 62.300 -0.036 0.000 0.866 163 V CB 1.121 32.850 31.823 -0.158 0.000 1.019 163 V HN 0.471 nan 8.190 nan 0.000 0.468 164 T N 0.768 115.383 114.554 0.100 0.000 3.072 164 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 164 T C 1.016 175.845 174.700 0.215 0.000 1.127 164 T CA 0.658 62.854 62.100 0.160 0.000 1.107 164 T CB -0.099 68.898 68.868 0.215 0.000 0.910 164 T HN 0.837 nan 8.240 nan 0.000 0.513 165 W N -0.155 121.224 121.300 0.132 0.000 3.132 165 W HA 0.411 5.071 4.660 -0.000 0.000 0.364 165 W C 0.983 177.562 176.519 0.099 0.000 1.129 165 W CA -1.539 55.863 57.345 0.095 0.000 1.815 165 W CB -1.087 28.419 29.460 0.077 0.000 1.099 165 W HN 0.185 nan 8.180 nan 0.000 0.605 166 F N 3.353 123.051 119.950 -0.420 0.000 2.216 166 F HA -0.056 4.471 4.527 -0.000 0.000 0.300 166 F C 2.118 177.731 175.800 -0.311 0.000 1.085 166 F CA 1.591 59.223 58.000 -0.613 0.000 1.326 166 F CB 0.076 38.585 39.000 -0.818 0.000 1.027 166 F HN -0.342 nan 8.300 nan 0.000 0.497 167 R N 1.372 121.776 120.500 -0.161 0.000 2.307 167 R HA 0.055 4.395 4.340 -0.000 0.000 0.199 167 R C -0.336 175.881 176.300 -0.138 0.000 1.000 167 R CA 0.399 56.400 56.100 -0.165 0.000 1.023 167 R CB -0.846 29.460 30.300 0.009 0.000 0.908 167 R HN 0.478 nan 8.270 nan 0.000 0.473 168 E N 0.822 120.969 120.200 -0.088 0.000 2.114 168 E HA 0.082 4.432 4.350 -0.000 0.000 0.266 168 E C 0.343 176.930 176.600 -0.022 0.000 0.896 168 E CA -0.469 55.923 56.400 -0.012 0.000 0.750 168 E CB 1.559 31.292 29.700 0.055 0.000 1.121 168 E HN -0.196 nan 8.360 nan 0.000 0.413 169 L N 3.213 124.424 121.223 -0.020 0.000 2.017 169 L HA -0.202 4.137 4.340 -0.000 0.000 0.208 169 L C 2.004 178.838 176.870 -0.061 0.000 1.073 169 L CA 1.847 56.670 54.840 -0.028 0.000 0.745 169 L CB -0.473 41.600 42.059 0.023 0.000 0.894 169 L HN 0.556 nan 8.230 nan 0.000 0.432 170 E N -0.479 119.700 120.200 -0.035 0.000 2.219 170 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 170 E C 2.106 178.666 176.600 -0.067 0.000 0.998 170 E CA 1.128 57.498 56.400 -0.050 0.000 0.818 170 E CB -0.357 29.324 29.700 -0.032 0.000 0.741 170 E HN 0.510 nan 8.360 nan 0.000 0.477 171 L N -0.320 120.890 121.223 -0.021 0.000 2.591 171 L HA 0.138 4.478 4.340 -0.000 0.000 0.228 171 L C 1.215 178.090 176.870 0.009 0.000 1.133 171 L CA 0.409 55.247 54.840 -0.003 0.000 0.880 171 L CB -0.141 41.995 42.059 0.127 0.000 1.033 171 L HN 0.207 nan 8.230 nan 0.000 0.450 172 G N 0.345 109.080 108.800 -0.109 0.000 2.165 172 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.226 172 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.226 172 G C 0.437 175.310 174.900 -0.044 0.000 1.035 172 G CA -0.175 44.700 45.100 -0.374 0.000 0.744 172 G HN 0.485 nan 8.290 nan 0.000 0.501 173 G N -0.988 107.828 108.800 0.026 0.000 2.588 173 G HA2 0.871 4.831 3.960 -0.000 0.000 0.281 173 G HA3 0.871 4.831 3.960 -0.000 0.000 0.281 173 G C 0.756 175.489 174.900 -0.279 0.000 1.236 173 G CA 0.668 45.642 45.100 -0.211 0.000 0.969 173 G HN 2.071 nan 8.290 nan 0.000 0.504 174 G N -2.108 106.080 108.800 -1.020 0.000 2.617 174 G HA2 0.247 4.207 3.960 -0.000 0.000 0.686 174 G HA3 0.247 4.207 3.960 -0.000 0.000 0.686 174 G C 0.785 175.657 174.900 -0.048 0.000 1.214 174 G CA 0.513 45.286 45.100 -0.544 0.000 0.796 174 G HN 1.648 nan 8.290 nan 0.000 0.654 175 T N -1.836 112.794 114.554 0.126 0.000 2.708 175 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 175 T C 2.420 177.260 174.700 0.234 0.000 1.037 175 T CA 2.815 65.050 62.100 0.226 0.000 1.146 175 T CB -0.423 68.518 68.868 0.121 0.000 0.865 175 T HN 1.197 nan 8.240 nan 0.000 0.435 176 V N 2.036 122.079 119.914 0.215 0.000 2.233 176 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 176 V C 2.855 179.111 176.094 0.271 0.000 1.050 176 V CA 2.070 64.483 62.300 0.187 0.000 1.010 176 V CB -0.987 30.846 31.823 0.016 0.000 0.637 176 V HN 0.589 nan 8.190 nan 0.000 0.444 177 H N -1.070 118.294 119.070 0.491 0.000 2.321 177 H HA -0.192 4.364 4.556 -0.000 0.000 0.295 177 H C 2.266 177.787 175.328 0.322 0.000 1.102 177 H CA 2.310 58.582 56.048 0.373 0.000 1.266 177 H CB -0.483 29.469 29.762 0.316 0.000 1.363 177 H HN 0.412 nan 8.280 nan 0.000 0.492 178 F N -0.079 119.988 119.950 0.195 0.000 2.187 178 F HA -0.042 4.485 4.527 -0.000 0.000 0.295 178 F C 2.499 178.240 175.800 -0.098 0.000 1.091 178 F CA 1.017 59.039 58.000 0.036 0.000 1.308 178 F CB -0.090 38.937 39.000 0.046 0.000 1.030 178 F HN 0.046 nan 8.300 nan 0.000 0.487 179 M N -1.821 117.882 119.600 0.171 0.000 2.379 179 M HA 0.269 4.749 4.480 -0.000 0.000 0.265 179 M C 2.026 178.341 176.300 0.026 0.000 1.095 179 M CA 0.594 55.905 55.300 0.018 0.000 1.075 179 M CB -0.131 32.516 32.600 0.079 0.000 1.443 179 M HN -0.016 nan 8.290 nan 0.000 0.519 180 A N 1.517 124.390 122.820 0.088 0.000 1.930 180 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 180 A C -0.442 177.198 177.584 0.093 0.000 1.175 180 A CA 1.326 53.428 52.037 0.109 0.000 0.627 180 A CB -1.689 17.379 19.000 0.113 0.000 0.815 180 A HN 0.246 nan 8.150 nan 0.000 0.443 181 P HA -0.189 nan 4.420 nan 0.000 0.216 181 P C 0.895 178.248 177.300 0.088 0.000 1.153 181 P CA 1.224 64.335 63.100 0.020 0.000 0.858 181 P CB -0.201 31.451 31.700 -0.080 0.000 0.789 182 Y N -0.046 120.285 120.300 0.051 0.000 2.097 182 Y HA -0.193 4.357 4.550 -0.000 0.000 0.282 182 Y C 2.629 178.747 175.900 0.364 0.000 1.152 182 Y CA 1.073 59.250 58.100 0.128 0.000 1.136 182 Y CB -1.701 36.649 38.460 -0.183 0.000 0.975 182 Y HN -0.092 nan 8.280 nan 0.000 0.498 183 A N -0.045 123.091 122.820 0.526 0.000 1.873 183 A HA -0.130 4.189 4.320 -0.000 0.000 0.215 183 A C 2.338 180.087 177.584 0.275 0.000 1.186 183 A CA 1.602 53.875 52.037 0.393 0.000 0.616 183 A CB -1.163 18.025 19.000 0.314 0.000 0.823 183 A HN 0.456 nan 8.150 nan 0.000 0.442 184 L N 0.463 121.821 121.223 0.224 0.000 2.083 184 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 184 L C 2.936 179.908 176.870 0.169 0.000 1.083 184 L CA 1.702 56.641 54.840 0.165 0.000 0.752 184 L CB -0.509 41.626 42.059 0.126 0.000 0.899 184 L HN 0.631 nan 8.230 nan 0.000 0.433 185 S N -1.664 114.160 115.700 0.206 0.000 2.421 185 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 185 S C 2.008 176.752 174.600 0.239 0.000 1.035 185 S CA 0.137 58.448 58.200 0.185 0.000 0.953 185 S CB -0.683 62.614 63.200 0.163 0.000 0.810 185 S HN 0.359 nan 8.310 nan 0.000 0.497 186 Y N 2.814 123.208 120.300 0.157 0.000 2.097 186 Y HA -0.032 4.518 4.550 -0.000 0.000 0.282 186 Y C 2.072 178.023 175.900 0.085 0.000 1.152 186 Y CA 1.548 59.718 58.100 0.117 0.000 1.136 186 Y CB -0.638 37.852 38.460 0.050 0.000 0.975 186 Y HN 0.194 nan 8.280 nan 0.000 0.498 187 L N -0.187 121.106 121.223 0.115 0.000 2.042 187 L HA -0.299 4.041 4.340 -0.000 0.000 0.210 187 L C 2.513 179.467 176.870 0.140 0.000 1.076 187 L CA 1.800 56.695 54.840 0.093 0.000 0.749 187 L CB -0.696 41.455 42.059 0.153 0.000 0.893 187 L HN 0.345 nan 8.230 nan 0.000 0.432 188 Q N -1.268 118.610 119.800 0.130 0.000 2.079 188 Q HA -0.243 4.096 4.340 -0.000 0.000 0.200 188 Q C 2.126 178.182 176.000 0.093 0.000 0.974 188 Q CA 1.708 57.582 55.803 0.118 0.000 0.840 188 Q CB -0.258 28.540 28.738 0.101 0.000 0.898 188 Q HN 0.441 nan 8.270 nan 0.000 0.430 189 Y N 1.374 121.635 120.300 -0.065 0.000 2.145 189 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 189 Y C 1.880 177.642 175.900 -0.229 0.000 1.145 189 Y CA 1.216 59.237 58.100 -0.131 0.000 1.148 189 Y CB -0.261 38.114 38.460 -0.142 0.000 0.981 189 Y HN 0.020 nan 8.280 nan 0.000 0.507 190 L N -1.333 119.660 121.223 -0.383 0.000 2.081 190 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 190 L C 1.310 177.697 176.870 -0.804 0.000 1.080 190 L CA 1.620 56.016 54.840 -0.739 0.000 0.754 190 L CB -0.476 40.975 42.059 -1.014 0.000 0.893 190 L HN 0.241 nan 8.230 nan 0.000 0.433 191 F N -1.692 118.128 119.950 -0.217 0.000 2.661 191 F HA 0.143 4.670 4.527 -0.000 0.000 0.306 191 F C 0.491 176.207 175.800 -0.139 0.000 1.094 191 F CA -0.783 57.124 58.000 -0.156 0.000 1.254 191 F CB 0.035 38.970 39.000 -0.108 0.000 1.040 191 F HN -0.062 nan 8.300 nan 0.000 0.562 192 D N 1.401 121.759 120.400 -0.070 0.000 2.702 192 D HA -0.195 4.445 4.640 -0.000 0.000 0.233 192 D C 0.401 176.713 176.300 0.021 0.000 1.164 192 D CA 0.945 54.914 54.000 -0.053 0.000 0.638 192 D CB -0.683 40.068 40.800 -0.081 0.000 1.041 192 D HN 0.329 nan 8.370 nan 0.000 0.422 193 A N -0.358 122.502 122.820 0.066 0.000 2.282 193 A HA 0.812 5.132 4.320 -0.000 0.000 0.324 193 A C 0.808 178.416 177.584 0.041 0.000 1.119 193 A CA 0.126 52.195 52.037 0.053 0.000 0.880 193 A CB 1.439 20.476 19.000 0.061 0.000 1.294 193 A HN 0.184 nan 8.150 nan 0.000 0.493 194 T N -2.018 112.549 114.554 0.022 0.000 2.919 194 T HA 0.719 5.069 4.350 -0.000 0.000 0.282 194 T C -0.359 174.350 174.700 0.016 0.000 1.020 194 T CA -0.512 61.600 62.100 0.020 0.000 0.994 194 T CB 0.683 69.555 68.868 0.008 0.000 1.180 194 T HN 0.399 nan 8.240 nan 0.000 0.566 195 I N 1.830 122.410 120.570 0.015 0.000 2.339 195 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 195 I C 1.354 177.476 176.117 0.010 0.000 0.994 195 I CA -0.625 60.685 61.300 0.017 0.000 1.191 195 I CB 2.015 40.028 38.000 0.022 0.000 1.343 195 I HN 1.039 nan 8.210 nan 0.000 0.458 196 T N 0.860 115.428 114.554 0.024 0.000 3.014 196 T HA 0.113 4.463 4.350 -0.000 0.000 0.250 196 T C 0.258 175.002 174.700 0.073 0.000 1.060 196 T CA 0.225 62.341 62.100 0.028 0.000 1.040 196 T CB -0.162 68.718 68.868 0.019 0.000 0.971 196 T HN 0.653 nan 8.240 nan 0.000 0.497 197 H N -0.171 118.881 119.070 -0.029 0.000 2.996 197 H HA 0.669 5.225 4.556 -0.000 0.000 0.368 197 H C -1.804 173.508 175.328 -0.027 0.000 1.185 197 H CA -0.536 55.494 56.048 -0.030 0.000 1.160 197 H CB 1.834 31.581 29.762 -0.026 0.000 1.820 197 H HN 0.297 nan 8.280 nan 0.000 0.547 198 A N 3.050 125.519 122.820 -0.585 0.000 2.437 198 A HA 0.622 4.942 4.320 -0.000 0.000 0.293 198 A C -1.126 176.102 177.584 -0.593 0.000 1.038 198 A CA -0.018 51.801 52.037 -0.363 0.000 0.708 198 A CB 1.160 20.041 19.000 -0.198 0.000 1.251 198 A HN 1.083 nan 8.150 nan 0.000 0.409 199 S N 0.817 116.342 115.700 -0.292 0.000 2.671 199 S HA 0.996 5.466 4.470 -0.000 0.000 0.277 199 S C -0.181 174.439 174.600 0.033 0.000 1.165 199 S CA -0.242 57.870 58.200 -0.146 0.000 0.822 199 S CB 1.538 64.735 63.200 -0.004 0.000 1.150 199 S HN 2.414 nan 8.310 nan 0.000 0.479 200 G N -0.096 108.785 108.800 0.135 0.000 2.506 200 G HA2 0.655 4.615 3.960 -0.000 0.000 0.292 200 G HA3 0.655 4.615 3.960 -0.000 0.000 0.292 200 G C -1.215 174.021 174.900 0.559 0.000 1.425 200 G CA -0.136 45.167 45.100 0.338 0.000 0.788 200 G HN 1.293 nan 8.290 nan 0.000 0.490 201 T N -1.975 112.814 114.554 0.393 0.000 2.901 201 T HA 0.933 5.283 4.350 -0.000 0.000 0.293 201 T C -0.273 174.311 174.700 -0.193 0.000 1.084 201 T CA -0.250 61.937 62.100 0.145 0.000 1.008 201 T CB 1.939 70.833 68.868 0.042 0.000 1.170 201 T HN 2.087 nan 8.240 nan 0.000 0.509 202 A N 0.595 123.090 122.820 -0.542 0.000 2.587 202 A HA 0.776 5.096 4.320 -0.000 0.000 0.293 202 A C -0.556 176.751 177.584 -0.463 0.000 1.087 202 A CA -0.943 50.684 52.037 -0.684 0.000 0.692 202 A CB 1.446 19.600 19.000 -1.409 0.000 1.291 202 A HN 0.767 nan 8.150 nan 0.000 0.407 203 T N 1.637 115.921 114.554 -0.450 0.000 2.743 203 T HA 0.559 4.909 4.350 -0.000 0.000 0.292 203 T C -1.256 173.184 174.700 -0.433 0.000 0.972 203 T CA 0.457 62.391 62.100 -0.277 0.000 0.967 203 T CB -0.493 68.289 68.868 -0.143 0.000 0.926 203 T HN 0.309 nan 8.240 nan 0.000 0.459 204 F N 4.405 124.282 119.950 -0.121 0.000 2.382 204 F HA 0.385 4.912 4.527 -0.000 0.000 0.361 204 F C -1.931 173.840 175.800 -0.048 0.000 1.109 204 F CA -2.409 55.541 58.000 -0.083 0.000 1.031 204 F CB 1.021 39.971 39.000 -0.084 0.000 1.234 204 F HN 0.356 nan 8.300 nan 0.000 0.445 205 P HA 0.057 nan 4.420 nan 0.000 0.269 205 P C -0.610 176.745 177.300 0.092 0.000 1.215 205 P CA -0.490 62.653 63.100 0.072 0.000 0.780 205 P CB 0.603 32.328 31.700 0.041 0.000 0.898 206 K N 1.500 121.936 120.400 0.059 0.000 2.472 206 K HA 0.298 4.618 4.320 -0.000 0.000 0.280 206 K C 1.455 178.082 176.600 0.045 0.000 1.028 206 K CA 1.607 57.922 56.287 0.046 0.000 1.045 206 K CB -0.932 31.585 32.500 0.028 0.000 0.902 206 K HN 0.747 nan 8.250 nan 0.000 0.478 207 G N 2.068 110.892 108.800 0.041 0.000 2.195 207 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.246 207 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.246 207 G C 0.037 174.964 174.900 0.046 0.000 0.984 207 G CA 0.051 45.171 45.100 0.033 0.000 0.633 207 G HN 0.538 nan 8.290 nan 0.000 0.525 208 Q N 0.119 119.967 119.800 0.081 0.000 2.378 208 Q HA 0.664 5.004 4.340 -0.000 0.000 0.276 208 Q C 0.660 176.760 176.000 0.168 0.000 1.083 208 Q CA -0.210 55.638 55.803 0.074 0.000 0.856 208 Q CB 1.767 30.530 28.738 0.041 0.000 1.383 208 Q HN 0.550 nan 8.270 nan 0.000 0.458 209 S N 0.023 115.752 115.700 0.047 0.000 2.617 209 S HA 0.063 4.533 4.470 -0.000 0.000 0.259 209 S C -0.178 174.363 174.600 -0.098 0.000 1.301 209 S CA -0.808 57.431 58.200 0.064 0.000 0.984 209 S CB 0.265 63.317 63.200 -0.248 0.000 0.954 209 S HN 0.604 nan 8.310 nan 0.000 0.572 210 D N 0.338 120.552 120.400 -0.310 0.000 2.358 210 D HA 0.054 4.694 4.640 -0.000 0.000 0.258 210 D C 0.837 176.954 176.300 -0.306 0.000 1.223 210 D CA -0.117 53.449 54.000 -0.723 0.000 0.886 210 D CB 1.293 41.516 40.800 -0.962 0.000 1.120 210 D HN 0.481 nan 8.370 nan 0.000 0.482 211 S N 2.381 117.944 115.700 -0.229 0.000 2.419 211 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 211 S C 0.593 175.168 174.600 -0.042 0.000 1.019 211 S CA 1.428 59.600 58.200 -0.047 0.000 0.982 211 S CB -0.201 62.958 63.200 -0.068 0.000 0.789 211 S HN 0.790 nan 8.310 nan 0.000 0.490 212 Q N -1.076 118.649 119.800 -0.125 0.000 2.900 212 Q HA 0.525 4.865 4.340 -0.000 0.000 0.297 212 Q C -1.593 174.353 176.000 -0.089 0.000 0.889 212 Q CA -0.858 54.910 55.803 -0.060 0.000 0.777 212 Q CB 1.044 29.800 28.738 0.030 0.000 1.518 212 Q HN 0.256 nan 8.270 nan 0.000 0.430 213 S N -0.455 115.281 115.700 0.060 0.000 2.552 213 S HA 0.677 5.147 4.470 -0.000 0.000 0.272 213 S C -1.607 173.162 174.600 0.282 0.000 1.150 213 S CA -1.104 57.135 58.200 0.065 0.000 0.849 213 S CB 1.943 65.153 63.200 0.017 0.000 1.113 213 S HN 0.618 nan 8.310 nan 0.000 0.458 214 K N 1.215 121.749 120.400 0.222 0.000 2.324 214 K HA 0.728 5.048 4.320 -0.000 0.000 0.253 214 K C -1.284 175.442 176.600 0.210 0.000 0.932 214 K CA -0.715 55.713 56.287 0.235 0.000 0.799 214 K CB 1.871 34.437 32.500 0.109 0.000 1.154 214 K HN 0.619 nan 8.250 nan 0.000 0.425 215 L N 3.177 124.519 121.223 0.197 0.000 2.354 215 L HA 0.616 4.956 4.340 -0.000 0.000 0.264 215 L C -0.825 176.135 176.870 0.149 0.000 1.008 215 L CA -1.171 53.771 54.840 0.169 0.000 0.819 215 L CB 1.514 43.660 42.059 0.146 0.000 1.339 215 L HN 0.370 nan 8.230 nan 0.000 0.420 216 L N 2.492 123.804 121.223 0.148 0.000 2.346 216 L HA 0.646 4.986 4.340 -0.000 0.000 0.274 216 L C -1.144 175.841 176.870 0.191 0.000 1.007 216 L CA -0.753 54.182 54.840 0.159 0.000 0.818 216 L CB 2.123 44.294 42.059 0.185 0.000 1.284 216 L HN 0.282 nan 8.230 nan 0.000 0.424 217 L N 1.945 123.266 121.223 0.163 0.000 2.350 217 L HA 0.532 4.872 4.340 -0.000 0.000 0.260 217 L C -0.561 176.381 176.870 0.121 0.000 1.015 217 L CA -0.324 54.614 54.840 0.164 0.000 0.821 217 L CB 2.034 44.150 42.059 0.095 0.000 1.370 217 L HN 0.541 nan 8.230 nan 0.000 0.416 218 Q N 1.049 120.916 119.800 0.113 0.000 2.321 218 Q HA 0.653 4.993 4.340 -0.000 0.000 0.270 218 Q C -1.480 174.525 176.000 0.009 0.000 1.032 218 Q CA -0.696 55.120 55.803 0.021 0.000 0.784 218 Q CB 1.813 30.544 28.738 -0.012 0.000 1.264 218 Q HN 0.412 nan 8.270 nan 0.000 0.448 219 L N 1.406 122.604 121.223 -0.041 0.000 2.454 219 L HA 0.313 4.652 4.340 -0.000 0.000 0.256 219 L C 1.382 178.219 176.870 -0.055 0.000 1.136 219 L CA 0.483 55.292 54.840 -0.052 0.000 0.804 219 L CB 1.295 43.286 42.059 -0.114 0.000 1.181 219 L HN 0.909 nan 8.230 nan 0.000 0.469 220 S N -0.046 115.630 115.700 -0.041 0.000 2.453 220 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 220 S C 1.063 175.633 174.600 -0.049 0.000 1.005 220 S CA 0.784 58.965 58.200 -0.032 0.000 0.949 220 S CB -0.614 62.576 63.200 -0.017 0.000 0.774 220 S HN 0.775 nan 8.310 nan 0.000 0.510 221 N N 1.428 120.081 118.700 -0.079 0.000 2.461 221 N HA 0.222 4.962 4.740 -0.000 0.000 0.188 221 N C 1.180 176.622 175.510 -0.114 0.000 1.134 221 N CA 0.720 53.713 53.050 -0.095 0.000 0.878 221 N CB -0.399 38.018 38.487 -0.117 0.000 0.972 221 N HN 0.573 nan 8.380 nan 0.000 0.456 222 G N -1.134 107.602 108.800 -0.107 0.000 2.194 222 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.236 222 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.236 222 G C -0.312 174.517 174.900 -0.118 0.000 0.987 222 G CA 0.102 45.144 45.100 -0.097 0.000 0.635 222 G HN 0.295 nan 8.290 nan 0.000 0.520 223 V N 2.199 122.008 119.914 -0.176 0.000 2.614 223 V HA 0.479 4.599 4.120 -0.000 0.000 0.291 223 V C 0.942 176.962 176.094 -0.123 0.000 1.049 223 V CA -0.036 62.147 62.300 -0.194 0.000 1.038 223 V CB 1.423 33.018 31.823 -0.380 0.000 0.980 223 V HN 0.326 nan 8.190 nan 0.000 0.481 224 L N 5.842 127.017 121.223 -0.080 0.000 2.282 224 L HA 0.600 4.940 4.340 -0.000 0.000 0.288 224 L C -0.575 176.291 176.870 -0.007 0.000 1.033 224 L CA -0.553 54.260 54.840 -0.045 0.000 0.807 224 L CB 1.627 43.656 42.059 -0.051 0.000 1.209 224 L HN 0.334 nan 8.230 nan 0.000 0.423 225 V N 1.621 121.549 119.914 0.023 0.000 2.604 225 V HA 0.350 4.470 4.120 -0.000 0.000 0.305 225 V C -0.800 175.344 176.094 0.084 0.000 1.043 225 V CA -0.715 61.623 62.300 0.063 0.000 0.888 225 V CB 2.153 34.020 31.823 0.073 0.000 0.995 225 V HN 0.870 nan 8.190 nan 0.000 0.429 226 D N 3.477 123.940 120.400 0.104 0.000 2.375 226 D HA 0.718 5.358 4.640 -0.000 0.000 0.247 226 D C -0.880 175.518 176.300 0.163 0.000 1.061 226 D CA -0.473 53.597 54.000 0.117 0.000 0.834 226 D CB 1.958 42.811 40.800 0.089 0.000 1.247 226 D HN 0.378 nan 8.370 nan 0.000 0.489 227 I N 1.657 122.339 120.570 0.187 0.000 2.509 227 I HA 0.444 4.614 4.170 -0.000 0.000 0.293 227 I C -1.296 175.013 176.117 0.319 0.000 1.020 227 I CA -1.184 60.260 61.300 0.240 0.000 1.088 227 I CB 1.735 39.866 38.000 0.218 0.000 1.267 227 I HN 0.399 nan 8.210 nan 0.000 0.430 228 F N 7.361 127.399 119.950 0.146 0.000 2.493 228 F HA 0.684 5.211 4.527 -0.000 0.000 0.329 228 F C -1.560 174.329 175.800 0.149 0.000 1.126 228 F CA -1.288 56.787 58.000 0.125 0.000 0.937 228 F CB 1.170 40.235 39.000 0.109 0.000 1.146 228 F HN 0.139 nan 8.300 nan 0.000 0.442 229 L N 5.853 127.052 121.223 -0.040 0.000 2.376 229 L HA 0.635 4.975 4.340 -0.000 0.000 0.275 229 L C -0.302 176.364 176.870 -0.339 0.000 0.987 229 L CA -0.529 54.237 54.840 -0.123 0.000 0.828 229 L CB 2.017 44.113 42.059 0.061 0.000 1.249 229 L HN 0.658 nan 8.230 nan 0.000 0.409 230 T N -0.463 113.851 114.554 -0.401 0.000 2.900 230 T HA 0.471 4.821 4.350 -0.000 0.000 0.303 230 T C 0.263 174.868 174.700 -0.157 0.000 1.142 230 T CA -0.011 61.861 62.100 -0.380 0.000 1.007 230 T CB 1.776 70.191 68.868 -0.755 0.000 1.156 230 T HN 0.713 nan 8.240 nan 0.000 0.490 231 T N 0.419 114.905 114.554 -0.113 0.000 3.145 231 T HA 0.354 4.704 4.350 -0.000 0.000 0.281 231 T C 0.980 175.630 174.700 -0.083 0.000 1.003 231 T CA -0.432 61.602 62.100 -0.110 0.000 0.901 231 T CB 0.027 68.781 68.868 -0.191 0.000 1.112 231 T HN 0.520 nan 8.240 nan 0.000 0.535 232 R N -0.063 120.401 120.500 -0.061 0.000 2.437 232 R HA 0.449 4.789 4.340 -0.000 0.000 0.257 232 R C -0.966 175.334 176.300 -0.001 0.000 0.927 232 R CA -0.239 55.849 56.100 -0.020 0.000 1.078 232 R CB 0.448 30.756 30.300 0.013 0.000 1.161 232 R HN 0.227 nan 8.270 nan 0.000 0.529 233 L N 0.136 121.350 121.223 -0.016 0.000 2.434 233 L HA 0.276 4.616 4.340 -0.000 0.000 0.260 233 L C -0.817 176.036 176.870 -0.029 0.000 0.983 233 L CA -0.741 54.102 54.840 0.006 0.000 0.820 233 L CB 2.107 44.205 42.059 0.065 0.000 1.361 233 L HN -0.039 nan 8.230 nan 0.000 0.410 234 N N 3.373 122.058 118.700 -0.025 0.000 2.555 234 N HA 0.524 5.264 4.740 -0.000 0.000 0.244 234 N C -1.136 174.347 175.510 -0.045 0.000 1.114 234 N CA -0.179 52.840 53.050 -0.052 0.000 0.963 234 N CB 0.327 38.788 38.487 -0.045 0.000 1.276 234 N HN 0.319 nan 8.380 nan 0.000 0.510 235 L N 2.285 123.470 121.223 -0.062 0.000 2.333 235 L HA 0.651 4.991 4.340 -0.000 0.000 0.269 235 L C -1.975 174.827 176.870 -0.113 0.000 1.010 235 L CA -2.131 52.687 54.840 -0.037 0.000 0.818 235 L CB 1.529 43.609 42.059 0.036 0.000 1.306 235 L HN 0.277 nan 8.230 nan 0.000 0.430 236 P HA 0.156 nan 4.420 nan 0.000 0.277 236 P C -1.166 176.094 177.300 -0.066 0.000 1.240 236 P CA -0.457 62.554 63.100 -0.148 0.000 0.798 236 P CB 0.518 32.184 31.700 -0.056 0.000 0.979 237 H N 1.198 120.276 119.070 0.013 0.000 2.975 237 H HA 0.246 4.802 4.556 -0.000 0.000 0.303 237 H C 0.436 175.795 175.328 0.053 0.000 1.023 237 H CA 0.684 56.775 56.048 0.071 0.000 1.473 237 H CB 0.314 30.105 29.762 0.049 0.000 1.498 237 H HN 0.558 nan 8.280 nan 0.000 0.549 238 E N 3.685 124.033 120.200 0.246 0.000 2.347 238 E HA 0.305 4.655 4.350 -0.000 0.000 0.285 238 E C -1.408 175.317 176.600 0.209 0.000 0.925 238 E CA -0.684 55.812 56.400 0.160 0.000 0.779 238 E CB 2.125 31.886 29.700 0.102 0.000 1.233 238 E HN 0.544 nan 8.360 nan 0.000 0.414 239 M N 6.276 125.983 119.600 0.178 0.000 2.321 239 M HA 0.538 5.018 4.480 -0.000 0.000 0.315 239 M C -1.856 174.485 176.300 0.069 0.000 1.052 239 M CA -0.640 54.763 55.300 0.172 0.000 0.936 239 M CB 1.207 33.925 32.600 0.196 0.000 1.639 239 M HN 0.542 nan 8.290 nan 0.000 0.433 240 I N 6.080 126.675 120.570 0.041 0.000 2.406 240 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 240 I C -0.822 175.191 176.117 -0.173 0.000 0.999 240 I CA -0.714 60.498 61.300 -0.146 0.000 1.124 240 I CB 1.872 39.711 38.000 -0.269 0.000 1.289 240 I HN 0.700 nan 8.210 nan 0.000 0.441 241 I N 6.514 126.968 120.570 -0.193 0.000 2.330 241 I HA 0.276 4.446 4.170 -0.000 0.000 0.289 241 I C -1.031 174.991 176.117 -0.157 0.000 1.001 241 I CA -0.598 60.670 61.300 -0.054 0.000 1.193 241 I CB 0.865 38.897 38.000 0.053 0.000 1.345 241 I HN 0.420 nan 8.210 nan 0.000 0.461 242 Y N 4.526 124.856 120.300 0.051 0.000 2.335 242 Y HA 0.600 5.150 4.550 -0.000 0.000 0.339 242 Y C 0.819 176.735 175.900 0.026 0.000 0.987 242 Y CA -0.433 57.687 58.100 0.033 0.000 1.140 242 Y CB 1.844 40.318 38.460 0.022 0.000 1.173 242 Y HN 0.591 nan 8.280 nan 0.000 0.486 243 G N -0.084 108.805 108.800 0.149 0.000 2.788 243 G HA2 0.354 4.314 3.960 -0.000 0.000 0.293 243 G HA3 0.354 4.314 3.960 -0.000 0.000 0.293 243 G C 0.596 175.545 174.900 0.081 0.000 1.305 243 G CA -0.511 44.647 45.100 0.097 0.000 1.005 243 G HN 0.556 nan 8.290 nan 0.000 0.496 244 T N -2.266 112.320 114.554 0.052 0.000 3.007 244 T HA -0.027 4.323 4.350 -0.000 0.000 0.270 244 T C 0.952 175.674 174.700 0.037 0.000 1.107 244 T CA 1.767 63.891 62.100 0.039 0.000 1.118 244 T CB -0.091 68.791 68.868 0.023 0.000 0.889 244 T HN 0.641 nan 8.240 nan 0.000 0.506 245 E N 0.171 120.393 120.200 0.037 0.000 2.758 245 E HA 0.534 4.883 4.350 -0.000 0.000 0.215 245 E C 0.765 177.383 176.600 0.030 0.000 0.985 245 E CA -0.508 55.910 56.400 0.029 0.000 1.102 245 E CB 0.898 30.611 29.700 0.021 0.000 1.042 245 E HN 0.544 nan 8.360 nan 0.000 0.480 246 G N 1.744 110.568 108.800 0.040 0.000 2.327 246 G HA2 0.273 4.233 3.960 -0.000 0.000 0.291 246 G HA3 0.273 4.233 3.960 -0.000 0.000 0.291 246 G C -1.672 173.243 174.900 0.025 0.000 1.290 246 G CA -0.940 44.178 45.100 0.031 0.000 0.857 246 G HN 0.157 nan 8.290 nan 0.000 0.520 247 R N -1.441 119.048 120.500 -0.019 0.000 2.867 247 R HA 0.866 5.206 4.340 -0.000 0.000 0.268 247 R C -1.872 174.371 176.300 -0.094 0.000 1.014 247 R CA -0.971 55.068 56.100 -0.102 0.000 0.946 247 R CB 2.125 32.289 30.300 -0.225 0.000 1.208 247 R HN 0.859 nan 8.270 nan 0.000 0.477 248 L N 2.067 123.218 121.223 -0.119 0.000 2.349 248 L HA 0.523 4.863 4.340 -0.000 0.000 0.278 248 L C -1.369 175.439 176.870 -0.103 0.000 0.996 248 L CA -0.716 54.076 54.840 -0.079 0.000 0.825 248 L CB 1.774 43.806 42.059 -0.045 0.000 1.243 248 L HN 0.686 nan 8.230 nan 0.000 0.412 249 I N 6.558 127.078 120.570 -0.082 0.000 2.307 249 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 249 I C -0.514 175.561 176.117 -0.071 0.000 1.021 249 I CA -0.166 61.088 61.300 -0.076 0.000 1.224 249 I CB 0.914 38.879 38.000 -0.058 0.000 1.376 249 I HN 0.446 nan 8.210 nan 0.000 0.470 250 I N 8.795 129.329 120.570 -0.060 0.000 2.359 250 I HA 0.355 4.525 4.170 -0.000 0.000 0.284 250 I C -2.285 173.738 176.117 -0.156 0.000 1.018 250 I CA -1.970 59.272 61.300 -0.096 0.000 1.173 250 I CB 1.178 39.184 38.000 0.010 0.000 1.326 250 I HN 0.281 nan 8.210 nan 0.000 0.462 251 P HA 0.091 nan 4.420 nan 0.000 0.282 251 P C -0.224 176.562 177.300 -0.856 0.000 1.249 251 P CA 0.078 62.893 63.100 -0.474 0.000 0.806 251 P CB 0.399 31.785 31.700 -0.525 0.000 0.984 252 H N 1.875 120.728 119.070 -0.361 0.000 2.041 252 H HA -0.203 4.353 4.556 -0.000 0.000 0.325 252 H C 0.256 174.915 175.328 -1.114 0.000 0.902 252 H CA 0.466 55.935 56.048 -0.965 0.000 1.073 252 H CB -2.347 26.874 29.762 -0.900 0.000 1.583 252 H HN 0.464 nan 8.280 nan 0.000 0.331 253 F N 0.320 119.881 119.950 -0.648 0.000 2.236 253 F HA -0.129 4.398 4.527 -0.000 0.000 0.302 253 F C 1.918 177.421 175.800 -0.495 0.000 1.073 253 F CA 0.716 58.417 58.000 -0.498 0.000 1.336 253 F CB -1.119 37.608 39.000 -0.454 0.000 1.040 253 F HN 0.471 nan 8.300 nan 0.000 0.507 254 W N 0.571 121.323 121.300 -0.915 0.000 3.256 254 W HA 0.376 5.036 4.660 -0.000 0.000 0.269 254 W C 1.198 177.477 176.519 -0.400 0.000 1.310 254 W CA -0.142 56.762 57.345 -0.735 0.000 1.673 254 W CB -0.402 28.217 29.460 -1.401 0.000 1.115 254 W HN -0.077 nan 8.180 nan 0.000 0.686 255 K N 0.095 120.132 120.400 -0.604 0.000 2.554 255 K HA 0.085 4.405 4.320 -0.000 0.000 0.211 255 K C 0.182 176.715 176.600 -0.110 0.000 1.226 255 K CA 0.010 56.083 56.287 -0.356 0.000 1.025 255 K CB 0.989 33.156 32.500 -0.556 0.000 1.021 255 K HN -0.088 nan 8.250 nan 0.000 0.600 256 T N -0.472 113.996 114.554 -0.143 0.000 2.909 256 T HA 0.157 4.507 4.350 -0.000 0.000 0.286 256 T C 0.862 175.544 174.700 -0.031 0.000 1.002 256 T CA 0.058 62.082 62.100 -0.126 0.000 1.074 256 T CB 1.442 69.984 68.868 -0.544 0.000 0.984 256 T HN -0.068 nan 8.240 nan 0.000 0.495 257 T N 3.522 118.130 114.554 0.089 0.000 3.060 257 T HA 0.190 4.540 4.350 -0.000 0.000 0.249 257 T C -0.112 174.691 174.700 0.171 0.000 1.079 257 T CA 0.363 62.544 62.100 0.134 0.000 1.013 257 T CB -0.311 68.662 68.868 0.175 0.000 0.975 257 T HN 0.886 nan 8.240 nan 0.000 0.518 258 H N -1.629 117.413 119.070 -0.045 0.000 2.990 258 H HA 0.813 5.369 4.556 -0.000 0.000 0.336 258 H C -1.196 174.087 175.328 -0.075 0.000 1.306 258 H CA -1.402 54.617 56.048 -0.048 0.000 1.118 258 H CB 1.327 31.067 29.762 -0.038 0.000 1.856 258 H HN 0.023 nan 8.280 nan 0.000 0.538 259 A N 0.807 123.627 122.820 0.000 0.000 2.605 259 A HA 0.540 4.860 4.320 -0.000 0.000 0.294 259 A C -1.627 175.964 177.584 0.013 0.000 1.062 259 A CA -0.920 51.082 52.037 -0.057 0.000 0.682 259 A CB 1.822 20.787 19.000 -0.059 0.000 1.278 259 A HN 0.823 nan 8.150 nan 0.000 0.410 260 K N 1.369 121.767 120.400 -0.003 0.000 2.307 260 K HA 0.653 4.973 4.320 -0.000 0.000 0.263 260 K C -1.457 175.136 176.600 -0.013 0.000 0.973 260 K CA -0.552 55.739 56.287 0.006 0.000 0.846 260 K CB 1.234 33.742 32.500 0.013 0.000 1.100 260 K HN 0.728 nan 8.250 nan 0.000 0.438 261 L N 5.360 126.578 121.223 -0.008 0.000 2.264 261 L HA 0.412 4.752 4.340 -0.000 0.000 0.289 261 L C -1.446 175.418 176.870 -0.009 0.000 1.044 261 L CA -0.396 54.436 54.840 -0.013 0.000 0.807 261 L CB 1.435 43.489 42.059 -0.009 0.000 1.192 261 L HN 0.430 nan 8.230 nan 0.000 0.425 262 V N 5.559 125.465 119.914 -0.013 0.000 2.326 262 V HA 0.466 4.586 4.120 -0.000 0.000 0.281 262 V C 0.074 176.169 176.094 0.002 0.000 1.015 262 V CA -0.696 61.601 62.300 -0.005 0.000 0.823 262 V CB 1.117 32.937 31.823 -0.006 0.000 1.009 262 V HN 0.785 nan 8.190 nan 0.000 0.436 263 R N 3.837 124.341 120.500 0.006 0.000 2.441 263 R HA 0.228 4.568 4.340 -0.000 0.000 0.284 263 R C 0.404 176.714 176.300 0.016 0.000 1.070 263 R CA 0.010 56.116 56.100 0.010 0.000 1.047 263 R CB 0.277 30.582 30.300 0.008 0.000 1.016 263 R HN 0.746 nan 8.270 nan 0.000 0.477 264 N N 4.156 122.869 118.700 0.021 0.000 2.355 264 N HA -0.110 4.630 4.740 -0.000 0.000 0.282 264 N C -0.868 174.653 175.510 0.018 0.000 1.374 264 N CA 0.285 53.349 53.050 0.024 0.000 0.929 264 N CB -0.011 38.492 38.487 0.025 0.000 1.278 264 N HN 0.575 nan 8.380 nan 0.000 0.491 265 D N 1.332 121.743 120.400 0.018 0.000 2.886 265 D HA -0.188 4.452 4.640 -0.000 0.000 0.164 265 D C 0.397 176.703 176.300 0.011 0.000 1.042 265 D CA 1.410 55.419 54.000 0.014 0.000 0.674 265 D CB 0.266 41.074 40.800 0.013 0.000 1.075 265 D HN 0.608 nan 8.370 nan 0.000 0.472 266 T N -0.252 114.307 114.554 0.009 0.000 5.245 266 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 266 T C 0.969 175.673 174.700 0.006 0.000 2.177 266 T CA 0.342 62.446 62.100 0.007 0.000 3.737 266 T CB -1.126 67.746 68.868 0.007 0.000 0.454 266 T HN 0.281 nan 8.240 nan 0.000 1.070 267 S N 0.988 116.692 115.700 0.007 0.000 2.436 267 S HA 0.433 4.903 4.470 -0.000 0.000 0.208 267 S C 1.259 175.862 174.600 0.006 0.000 1.063 267 S CA 0.857 59.062 58.200 0.007 0.000 1.120 267 S CB 0.029 63.234 63.200 0.009 0.000 1.053 267 S HN 0.940 nan 8.310 nan 0.000 0.407 268 A N 0.815 123.638 122.820 0.005 0.000 2.330 268 A HA 0.732 5.052 4.320 -0.000 0.000 0.327 268 A C -0.193 177.393 177.584 0.004 0.000 1.155 268 A CA -0.479 51.560 52.037 0.004 0.000 0.803 268 A CB 0.813 19.816 19.000 0.005 0.000 1.208 268 A HN 0.408 nan 8.150 nan 0.000 0.477 269 R N 1.661 122.164 120.500 0.004 0.000 2.538 269 R HA 0.440 4.780 4.340 -0.000 0.000 0.292 269 R C -1.173 175.132 176.300 0.008 0.000 1.008 269 R CA -0.268 55.834 56.100 0.004 0.000 0.896 269 R CB 1.872 32.174 30.300 0.003 0.000 1.187 269 R HN 0.738 nan 8.270 nan 0.000 0.440 270 T N 5.157 119.718 114.554 0.011 0.000 2.832 270 T HA 0.338 4.688 4.350 -0.000 0.000 0.296 270 T C 0.295 175.008 174.700 0.022 0.000 0.968 270 T CA -0.219 61.894 62.100 0.022 0.000 1.107 270 T CB 0.358 69.237 68.868 0.019 0.000 0.916 270 T HN 0.292 nan 8.240 nan 0.000 0.517 271 I N 3.550 124.139 120.570 0.033 0.000 2.412 271 I HA 0.477 4.647 4.170 -0.000 0.000 0.296 271 I C 0.247 176.397 176.117 0.055 0.000 0.987 271 I CA -0.699 60.619 61.300 0.030 0.000 1.180 271 I CB 1.309 39.319 38.000 0.018 0.000 1.340 271 I HN 0.623 nan 8.210 nan 0.000 0.455 272 Q N 3.657 123.483 119.800 0.044 0.000 2.501 272 Q HA 0.789 5.128 4.340 -0.000 0.000 0.288 272 Q C -1.022 175.002 176.000 0.039 0.000 1.051 272 Q CA -0.816 55.021 55.803 0.057 0.000 0.788 272 Q CB 3.608 32.369 28.738 0.037 0.000 1.469 272 Q HN 0.587 nan 8.270 nan 0.000 0.416 273 V N -3.031 116.910 119.914 0.045 0.000 3.156 273 V HA 0.629 4.749 4.120 -0.000 0.000 0.310 273 V C -1.313 174.800 176.094 0.030 0.000 1.234 273 V CA -0.962 61.357 62.300 0.033 0.000 1.065 273 V CB 2.252 34.096 31.823 0.034 0.000 1.088 273 V HN 0.628 nan 8.190 nan 0.000 0.451 274 D N 1.829 122.243 120.400 0.023 0.000 2.177 274 D HA 0.672 5.312 4.640 -0.000 0.000 0.247 274 D C -0.645 175.670 176.300 0.026 0.000 1.063 274 D CA 0.153 54.166 54.000 0.021 0.000 0.867 274 D CB 1.638 42.446 40.800 0.013 0.000 1.168 274 D HN 0.814 nan 8.370 nan 0.000 0.445 275 M N 2.774 122.392 119.600 0.029 0.000 2.265 275 M HA 0.106 4.586 4.480 -0.000 0.000 0.262 275 M C -0.682 175.638 176.300 0.033 0.000 1.026 275 M CA -0.512 54.808 55.300 0.033 0.000 0.987 275 M CB 1.510 34.135 32.600 0.041 0.000 1.937 275 M HN 0.117 nan 8.290 nan 0.000 0.481 276 V N 1.605 121.538 119.914 0.031 0.000 2.302 276 V HA 0.108 4.228 4.120 -0.000 0.000 0.243 276 V C 0.796 176.917 176.094 0.045 0.000 1.036 276 V CA 1.164 63.483 62.300 0.031 0.000 1.020 276 V CB 0.422 32.259 31.823 0.024 0.000 0.657 276 V HN 0.812 nan 8.190 nan 0.000 0.453 277 S N -0.002 115.731 115.700 0.055 0.000 2.557 277 S HA 0.303 4.773 4.470 -0.000 0.000 0.291 277 S C 0.322 174.985 174.600 0.105 0.000 1.116 277 S CA -0.414 57.840 58.200 0.091 0.000 0.992 277 S CB 1.671 64.918 63.200 0.079 0.000 1.028 277 S HN 0.573 nan 8.310 nan 0.000 0.484 278 D N 3.253 123.734 120.400 0.136 0.000 2.347 278 D HA -0.025 4.615 4.640 -0.000 0.000 0.215 278 D C 0.863 177.163 176.300 0.001 0.000 0.976 278 D CA 0.831 54.868 54.000 0.061 0.000 0.884 278 D CB -0.301 40.508 40.800 0.016 0.000 0.915 278 D HN 0.554 nan 8.370 nan 0.000 0.526 279 F N 0.558 120.516 119.950 0.013 0.000 2.776 279 F HA 0.215 4.742 4.527 -0.000 0.000 0.300 279 F C 2.350 178.087 175.800 -0.105 0.000 1.116 279 F CA -0.175 57.803 58.000 -0.038 0.000 1.375 279 F CB 0.269 39.223 39.000 -0.077 0.000 1.109 279 F HN -0.094 nan 8.300 nan 0.000 0.585 280 E N 0.791 121.045 120.200 0.091 0.000 2.017 280 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 280 E C 1.892 178.517 176.600 0.041 0.000 0.997 280 E CA 1.268 57.689 56.400 0.034 0.000 0.804 280 E CB 0.166 29.890 29.700 0.041 0.000 0.757 280 E HN 0.071 nan 8.360 nan 0.000 0.448 281 K N 0.826 121.251 120.400 0.041 0.000 2.097 281 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 281 K C 1.896 178.461 176.600 -0.058 0.000 1.050 281 K CA 1.579 57.899 56.287 0.054 0.000 0.938 281 K CB -0.250 32.305 32.500 0.091 0.000 0.718 281 K HN 0.338 nan 8.250 nan 0.000 0.442 282 E N -0.068 119.976 120.200 -0.260 0.000 2.106 282 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 282 E C 1.782 178.189 176.600 -0.322 0.000 0.984 282 E CA 1.278 57.216 56.400 -0.770 0.000 0.806 282 E CB -0.156 29.096 29.700 -0.746 0.000 0.750 282 E HN 0.179 nan 8.360 nan 0.000 0.458 283 A N 0.218 122.945 122.820 -0.154 0.000 1.929 283 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 283 A C 2.038 179.570 177.584 -0.087 0.000 1.176 283 A CA 1.086 53.023 52.037 -0.168 0.000 0.628 283 A CB -0.986 17.802 19.000 -0.353 0.000 0.816 283 A HN 0.514 nan 8.150 nan 0.000 0.444 284 Y N -0.178 120.054 120.300 -0.113 0.000 2.151 284 Y HA -0.348 4.202 4.550 -0.000 0.000 0.284 284 Y C 2.448 178.335 175.900 -0.021 0.000 1.166 284 Y CA 2.579 60.648 58.100 -0.052 0.000 1.163 284 Y CB -0.308 38.145 38.460 -0.012 0.000 0.974 284 Y HN 0.680 nan 8.280 nan 0.000 0.511 285 H N -1.484 117.629 119.070 0.072 0.000 2.372 285 H HA -0.088 4.468 4.556 -0.000 0.000 0.301 285 H C 2.096 177.383 175.328 -0.068 0.000 1.065 285 H CA 1.826 57.903 56.048 0.047 0.000 1.364 285 H CB -0.479 29.278 29.762 -0.007 0.000 1.406 285 H HN 0.143 nan 8.280 nan 0.000 0.521 286 V N 0.139 119.981 119.914 -0.121 0.000 2.332 286 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 286 V C 2.369 178.204 176.094 -0.432 0.000 1.055 286 V CA 2.102 64.220 62.300 -0.303 0.000 1.038 286 V CB -0.576 31.261 31.823 0.025 0.000 0.651 286 V HN 0.497 nan 8.190 nan 0.000 0.450 287 S N -0.811 114.772 115.700 -0.196 0.000 2.428 287 S HA -0.190 4.280 4.470 -0.000 0.000 0.230 287 S C 1.917 176.359 174.600 -0.264 0.000 1.014 287 S CA 1.124 59.204 58.200 -0.200 0.000 0.957 287 S CB -0.178 62.965 63.200 -0.095 0.000 0.784 287 S HN 0.700 nan 8.310 nan 0.000 0.499 288 Q N 0.569 120.218 119.800 -0.251 0.000 2.049 288 Q HA 0.084 4.424 4.340 -0.000 0.000 0.198 288 Q C 1.998 177.879 176.000 -0.198 0.000 0.971 288 Q CA 0.900 56.602 55.803 -0.168 0.000 0.833 288 Q CB -0.257 28.460 28.738 -0.036 0.000 0.896 288 Q HN 0.376 nan 8.270 nan 0.000 0.434 289 M N 0.013 119.420 119.600 -0.322 0.000 2.260 289 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 289 M C 2.017 178.126 176.300 -0.318 0.000 1.066 289 M CA 1.149 56.281 55.300 -0.280 0.000 1.082 289 M CB -0.692 31.653 32.600 -0.425 0.000 1.388 289 M HN 0.227 nan 8.290 nan 0.000 0.419 290 I N 0.094 120.389 120.570 -0.457 0.000 2.188 290 I HA -0.187 3.983 4.170 -0.000 0.000 0.237 290 I C 2.217 178.184 176.117 -0.250 0.000 1.073 290 I CA 1.082 62.105 61.300 -0.462 0.000 1.359 290 I CB -0.317 37.383 38.000 -0.500 0.000 1.083 290 I HN 0.119 nan 8.210 nan 0.000 0.412 291 L N -0.076 121.034 121.223 -0.189 0.000 1.994 291 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 291 L C 2.065 178.892 176.870 -0.072 0.000 1.071 291 L CA 1.518 56.292 54.840 -0.109 0.000 0.745 291 L CB -0.810 41.192 42.059 -0.095 0.000 0.892 291 L HN 0.231 nan 8.230 nan 0.000 0.431 292 E N 0.212 120.371 120.200 -0.069 0.000 2.501 292 E HA -0.098 4.252 4.350 -0.000 0.000 0.203 292 E C 1.247 177.842 176.600 -0.009 0.000 1.072 292 E CA 0.474 56.858 56.400 -0.026 0.000 0.885 292 E CB -0.252 29.444 29.700 -0.007 0.000 0.813 292 E HN 0.596 nan 8.360 nan 0.000 0.556 293 G N 1.242 110.025 108.800 -0.027 0.000 2.198 293 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 293 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 293 G C 0.097 175.028 174.900 0.053 0.000 1.025 293 G CA 0.006 45.111 45.100 0.009 0.000 0.769 293 G HN 0.119 nan 8.290 nan 0.000 0.507 294 Q N -1.050 118.790 119.800 0.067 0.000 2.312 294 Q HA 0.487 4.827 4.340 -0.000 0.000 0.236 294 Q C 1.344 177.517 176.000 0.289 0.000 0.965 294 Q CA -0.241 55.665 55.803 0.171 0.000 0.894 294 Q CB 1.101 29.969 28.738 0.217 0.000 1.225 294 Q HN 0.534 nan 8.270 nan 0.000 0.478 295 R N 0.080 120.736 120.500 0.259 0.000 2.373 295 R HA 0.198 4.538 4.340 -0.000 0.000 0.221 295 R C 0.056 176.385 176.300 0.049 0.000 0.893 295 R CA 0.287 56.512 56.100 0.208 0.000 1.049 295 R CB 0.800 31.185 30.300 0.141 0.000 1.119 295 R HN 0.439 nan 8.270 nan 0.000 0.535 296 V N -3.338 116.625 119.914 0.082 0.000 3.206 296 V HA 0.515 4.635 4.120 -0.000 0.000 0.305 296 V C -0.644 175.571 176.094 0.201 0.000 1.257 296 V CA -1.122 61.143 62.300 -0.057 0.000 1.057 296 V CB 1.605 33.437 31.823 0.015 0.000 1.075 296 V HN -0.025 nan 8.190 nan 0.000 0.443 297 S N -0.634 115.185 115.700 0.199 0.000 2.586 297 S HA 0.501 4.971 4.470 -0.000 0.000 0.274 297 S C 0.527 175.284 174.600 0.261 0.000 1.281 297 S CA 0.356 58.791 58.200 0.393 0.000 1.035 297 S CB 0.545 64.050 63.200 0.509 0.000 0.962 297 S HN 1.331 nan 8.310 nan 0.000 0.512 298 H N 2.786 122.038 119.070 0.303 0.000 2.586 298 H HA 0.413 4.969 4.556 -0.000 0.000 0.273 298 H C 0.914 176.341 175.328 0.165 0.000 0.997 298 H CA 0.011 56.173 56.048 0.191 0.000 1.177 298 H CB 0.074 29.941 29.762 0.174 0.000 1.471 298 H HN 0.405 nan 8.280 nan 0.000 0.538 299 I N -0.120 120.307 120.570 -0.238 0.000 2.726 299 I HA 0.103 4.273 4.170 -0.000 0.000 0.243 299 I C 0.783 176.753 176.117 -0.245 0.000 1.082 299 I CA 0.198 61.330 61.300 -0.280 0.000 1.447 299 I CB -0.540 37.085 38.000 -0.626 0.000 1.250 299 I HN 0.336 nan 8.210 nan 0.000 0.453 300 M N 2.889 122.396 119.600 -0.154 0.000 2.852 300 M HA 0.187 4.667 4.480 -0.000 0.000 0.321 300 M C 0.218 176.534 176.300 0.027 0.000 1.337 300 M CA -0.486 54.776 55.300 -0.063 0.000 1.406 300 M CB -0.491 32.150 32.600 0.068 0.000 1.152 300 M HN 0.287 nan 8.290 nan 0.000 0.508 301 T N 1.842 116.389 114.554 -0.012 0.000 2.813 301 T HA 0.373 4.723 4.350 -0.000 0.000 0.297 301 T C -1.971 172.635 174.700 -0.156 0.000 1.036 301 T CA -1.349 60.726 62.100 -0.042 0.000 1.044 301 T CB 0.333 69.184 68.868 -0.029 0.000 0.993 301 T HN 0.356 nan 8.240 nan 0.000 0.535 302 P HA -0.098 nan 4.420 nan 0.000 0.218 302 P C 1.527 178.538 177.300 -0.481 0.000 1.148 302 P CA 1.018 63.600 63.100 -0.865 0.000 0.822 302 P CB 0.025 31.019 31.700 -1.176 0.000 0.784 303 Q N -1.055 118.588 119.800 -0.261 0.000 2.050 303 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 303 Q C 2.038 177.994 176.000 -0.073 0.000 0.980 303 Q CA 1.180 56.904 55.803 -0.131 0.000 0.840 303 Q CB -1.381 27.313 28.738 -0.073 0.000 0.898 303 Q HN 0.123 nan 8.270 nan 0.000 0.424 304 L N 0.018 121.206 121.223 -0.059 0.000 2.046 304 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 304 L C 2.058 178.921 176.870 -0.012 0.000 1.077 304 L CA 1.948 56.782 54.840 -0.011 0.000 0.747 304 L CB -1.185 40.875 42.059 0.000 0.000 0.896 304 L HN 0.273 nan 8.230 nan 0.000 0.432 305 T N -0.636 113.876 114.554 -0.070 0.000 2.674 305 T HA -0.131 4.219 4.350 -0.000 0.000 0.265 305 T C 1.870 176.577 174.700 0.011 0.000 1.039 305 T CA 0.981 63.038 62.100 -0.072 0.000 1.150 305 T CB -0.147 68.580 68.868 -0.235 0.000 0.864 305 T HN 0.043 nan 8.240 nan 0.000 0.427 306 L N 1.898 123.124 121.223 0.006 0.000 2.083 306 L HA -0.069 4.270 4.340 -0.000 0.000 0.209 306 L C 2.879 179.866 176.870 0.194 0.000 1.083 306 L CA 1.981 56.923 54.840 0.171 0.000 0.752 306 L CB -1.768 40.402 42.059 0.184 0.000 0.899 306 L HN 0.426 nan 8.230 nan 0.000 0.433 307 S N -0.804 114.949 115.700 0.088 0.000 2.382 307 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 307 S C 2.134 176.770 174.600 0.060 0.000 1.027 307 S CA 1.010 59.238 58.200 0.047 0.000 0.991 307 S CB -1.021 62.191 63.200 0.021 0.000 0.823 307 S HN 0.377 nan 8.310 nan 0.000 0.469 308 G N 1.285 110.134 108.800 0.083 0.000 2.418 308 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.217 308 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.217 308 G C 1.451 176.427 174.900 0.128 0.000 1.158 308 G CA 0.941 46.100 45.100 0.098 0.000 0.771 308 G HN 0.470 nan 8.290 nan 0.000 0.545 309 V N 1.103 121.123 119.914 0.178 0.000 2.261 309 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 309 V C 2.698 178.912 176.094 0.200 0.000 1.047 309 V CA 2.338 64.776 62.300 0.230 0.000 1.015 309 V CB -0.456 31.550 31.823 0.305 0.000 0.642 309 V HN 0.480 nan 8.190 nan 0.000 0.446 310 K N 0.113 120.623 120.400 0.182 0.000 2.020 310 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 310 K C 2.126 178.720 176.600 -0.010 0.000 1.050 310 K CA 2.295 58.599 56.287 0.028 0.000 0.929 310 K CB -0.366 32.031 32.500 -0.173 0.000 0.714 310 K HN 0.422 nan 8.250 nan 0.000 0.443 311 I N 0.961 121.525 120.570 -0.010 0.000 2.226 311 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 311 I C 2.369 178.453 176.117 -0.056 0.000 1.100 311 I CA 1.134 62.403 61.300 -0.051 0.000 1.374 311 I CB -0.138 37.840 38.000 -0.036 0.000 1.057 311 I HN 0.226 nan 8.210 nan 0.000 0.413 312 I N 0.312 120.894 120.570 0.019 0.000 2.179 312 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 312 I C 2.588 178.764 176.117 0.097 0.000 1.088 312 I CA 1.463 62.789 61.300 0.043 0.000 1.357 312 I CB -0.385 37.700 38.000 0.141 0.000 1.051 312 I HN 0.272 nan 8.210 nan 0.000 0.409 313 E N 0.926 121.206 120.200 0.134 0.000 2.070 313 E HA -0.284 4.066 4.350 -0.000 0.000 0.197 313 E C 1.692 178.316 176.600 0.040 0.000 1.004 313 E CA 1.809 58.294 56.400 0.142 0.000 0.805 313 E CB 0.069 29.846 29.700 0.129 0.000 0.744 313 E HN 0.411 nan 8.360 nan 0.000 0.451 314 D N 0.298 120.666 120.400 -0.052 0.000 2.117 314 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 314 D C 2.099 178.234 176.300 -0.275 0.000 0.987 314 D CA 0.730 54.649 54.000 -0.136 0.000 0.829 314 D CB -0.285 40.422 40.800 -0.155 0.000 0.961 314 D HN 0.217 nan 8.370 nan 0.000 0.460 315 L N -0.382 120.600 121.223 -0.402 0.000 1.970 315 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 315 L C 2.477 178.731 176.870 -1.027 0.000 1.071 315 L CA 1.359 55.677 54.840 -0.870 0.000 0.751 315 L CB -0.621 40.874 42.059 -0.941 0.000 0.889 315 L HN 0.100 nan 8.230 nan 0.000 0.432 316 Y N -0.531 119.498 120.300 -0.452 0.000 2.165 316 Y HA -0.296 4.254 4.550 -0.000 0.000 0.286 316 Y C 2.891 178.755 175.900 -0.059 0.000 1.155 316 Y CA 1.491 59.543 58.100 -0.080 0.000 1.164 316 Y CB -0.258 38.239 38.460 0.063 0.000 0.978 316 Y HN 0.088 nan 8.280 nan 0.000 0.513 317 R N 0.417 120.935 120.500 0.031 0.000 2.105 317 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 317 R C 2.418 178.692 176.300 -0.043 0.000 1.135 317 R CA 1.704 57.809 56.100 0.008 0.000 0.967 317 R CB -0.392 29.898 30.300 -0.018 0.000 0.861 317 R HN 0.423 nan 8.270 nan 0.000 0.442 318 S N -0.803 114.785 115.700 -0.187 0.000 2.423 318 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 318 S C 1.317 175.903 174.600 -0.024 0.000 1.014 318 S CA 0.552 58.644 58.200 -0.181 0.000 0.965 318 S CB -0.270 62.730 63.200 -0.333 0.000 0.785 318 S HN 0.469 nan 8.310 nan 0.000 0.495 319 W N 1.779 123.080 121.300 0.001 0.000 3.256 319 W HA 0.465 5.125 4.660 -0.000 0.000 0.269 319 W C 1.658 178.131 176.519 -0.075 0.000 1.310 319 W CA -0.336 56.996 57.345 -0.020 0.000 1.673 319 W CB -1.307 28.165 29.460 0.019 0.000 1.115 319 W HN 0.534 nan 8.180 nan 0.000 0.686 320 G N 1.681 110.561 108.800 0.133 0.000 2.221 320 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.265 320 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.265 320 G C 0.763 175.683 174.900 0.034 0.000 1.041 320 G CA 0.309 45.442 45.100 0.056 0.000 0.807 320 G HN 0.110 nan 8.290 nan 0.000 0.502 321 K N 0.329 120.800 120.400 0.118 0.000 2.618 321 K HA 0.187 4.507 4.320 -0.000 0.000 0.207 321 K C 1.347 178.044 176.600 0.161 0.000 1.058 321 K CA 0.545 56.897 56.287 0.110 0.000 1.086 321 K CB 0.309 32.920 32.500 0.185 0.000 0.827 321 K HN 0.904 nan 8.250 nan 0.000 0.481 322 E N -0.352 119.914 120.200 0.109 0.000 4.517 322 E HA 0.403 4.753 4.350 -0.000 0.000 0.408 322 E C 0.528 177.146 176.600 0.030 0.000 1.456 322 E CA -0.791 55.656 56.400 0.077 0.000 2.449 322 E CB 0.251 29.987 29.700 0.060 0.000 1.556 322 E HN -0.024 nan 8.360 nan 0.000 0.781 323 G N 0.000 108.808 108.800 0.013 0.000 5.446 323 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 323 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 323 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 323 G HN 0.000 nan 8.290 nan 0.000 0.925