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 2yxt_1_B DATA FIRST_RESID 3 DATA SEQUENCE EECRVLSIQS HVIRGYVGNR AATFPLQVLG FEIDAVNSVQ FSNHTGYAHW DATA SEQUENCE KGQVLNSDEL QELYEGLRLN NMNKYDYVLT GYTRDKSFLA MVVDIVQELK DATA SEQUENCE QQNPRLVYVC DPVLGDKWDG EGSMYVPEDL LPVYKEKVVP LADIITPNQF DATA SEQUENCE EAELLSGRKI HSQEEALRVM DMLHSMGPDT VVITSSDLPS PQGSNYLIVL DATA SEQUENCE GSQRRRNPAG SVVMERIRMD IRKVDAVFVG TGDLFAAMLL AWTHKHPNNL DATA SEQUENCE KVACEKTVST LHHVLQRTIQ CAKAQXXXXX XPSPMQLELR MVQSKRDIED DATA SEQUENCE PEIVVQATVL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.582 176.600 -0.031 0.000 1.382 3 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 3 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 4 E N 1.181 121.361 120.200 -0.032 0.000 2.373 4 E HA 0.194 4.546 4.350 0.004 0.000 0.267 4 E C -0.628 175.960 176.600 -0.019 0.000 1.032 4 E CA -0.090 56.284 56.400 -0.042 0.000 0.889 4 E CB 1.440 31.119 29.700 -0.034 0.000 0.984 4 E HN 0.207 nan 8.360 nan 0.000 0.425 5 C N 5.124 124.396 119.300 -0.046 0.000 2.239 5 C HA 0.358 4.820 4.460 0.004 0.000 0.323 5 C C -0.003 175.075 174.990 0.146 0.000 1.205 5 C CA -0.586 58.453 59.018 0.035 0.000 1.584 5 C CB -0.745 26.902 27.740 -0.156 0.000 2.201 5 C HN 0.659 nan 8.230 nan 0.000 0.475 6 R N 4.303 124.909 120.500 0.176 0.000 2.297 6 R HA 0.601 4.943 4.340 0.004 0.000 0.308 6 R C -0.929 175.620 176.300 0.414 0.000 1.029 6 R CA -0.378 55.859 56.100 0.228 0.000 0.929 6 R CB 1.375 31.704 30.300 0.049 0.000 1.046 6 R HN 0.534 nan 8.270 nan 0.000 0.461 7 V N 4.949 125.090 119.914 0.380 0.000 2.448 7 V HA 0.234 4.356 4.120 0.004 0.000 0.295 7 V C -0.673 175.533 176.094 0.187 0.000 1.025 7 V CA -0.880 61.598 62.300 0.296 0.000 0.859 7 V CB 1.728 33.594 31.823 0.072 0.000 0.988 7 V HN 0.494 nan 8.190 nan 0.000 0.431 8 L N 4.818 126.009 121.223 -0.052 0.000 2.257 8 L HA 0.622 4.964 4.340 0.004 0.000 0.290 8 L C 0.227 177.025 176.870 -0.120 0.000 1.044 8 L CA 0.636 55.262 54.840 -0.356 0.000 0.810 8 L CB 1.463 42.961 42.059 -0.936 0.000 1.193 8 L HN 0.686 nan 8.230 nan 0.000 0.425 9 S N 6.352 122.027 115.700 -0.041 0.000 2.530 9 S HA 0.636 5.109 4.470 0.004 0.000 0.322 9 S C -0.539 174.090 174.600 0.047 0.000 1.085 9 S CA -0.631 57.581 58.200 0.020 0.000 1.096 9 S CB 0.308 63.529 63.200 0.035 0.000 0.988 9 S HN 0.504 nan 8.310 nan 0.000 0.466 10 I N 5.444 126.060 120.570 0.077 0.000 2.371 10 I HA 0.440 4.612 4.170 0.004 0.000 0.282 10 I C -0.006 176.206 176.117 0.158 0.000 1.031 10 I CA -0.273 61.105 61.300 0.130 0.000 1.180 10 I CB 0.779 38.872 38.000 0.156 0.000 1.336 10 I HN 0.606 nan 8.210 nan 0.000 0.467 11 Q N 2.959 122.844 119.800 0.141 0.000 2.630 11 Q HA 0.434 4.776 4.340 0.004 0.000 0.295 11 Q C -0.862 175.213 176.000 0.127 0.000 0.944 11 Q CA -1.064 54.819 55.803 0.134 0.000 0.766 11 Q CB 1.957 30.776 28.738 0.135 0.000 1.471 11 Q HN 0.475 nan 8.270 nan 0.000 0.416 12 S N 0.960 116.731 115.700 0.117 0.000 2.566 12 S HA 0.022 4.494 4.470 0.004 0.000 0.280 12 S C -0.556 174.137 174.600 0.155 0.000 1.343 12 S CA -0.004 58.259 58.200 0.104 0.000 1.036 12 S CB 0.073 63.288 63.200 0.025 0.000 0.866 12 S HN 0.438 nan 8.310 nan 0.000 0.526 13 H N 0.352 119.465 119.070 0.072 0.000 2.600 13 H HA 0.593 5.151 4.556 0.003 0.000 0.357 13 H C -1.107 174.266 175.328 0.074 0.000 1.106 13 H CA -0.807 55.280 56.048 0.065 0.000 1.193 13 H CB 1.463 31.265 29.762 0.067 0.000 1.594 13 H HN 0.502 nan 8.280 nan 0.000 0.526 14 V N 2.891 122.448 119.914 -0.595 0.000 2.914 14 V HA 0.301 4.423 4.120 0.004 0.000 0.314 14 V C 0.674 176.404 176.094 -0.607 0.000 1.084 14 V CA -0.898 61.160 62.300 -0.402 0.000 0.963 14 V CB 1.554 33.254 31.823 -0.205 0.000 1.025 14 V HN 0.602 nan 8.190 nan 0.000 0.432 15 I N 0.700 121.083 120.570 -0.313 0.000 2.130 15 I HA 0.097 4.269 4.170 0.004 0.000 0.234 15 I C 1.432 177.412 176.117 -0.228 0.000 1.067 15 I CA 1.313 62.490 61.300 -0.205 0.000 1.339 15 I CB -0.704 37.229 38.000 -0.112 0.000 1.073 15 I HN 0.880 nan 8.210 nan 0.000 0.405 16 R N 1.336 121.700 120.500 -0.227 0.000 2.349 16 R HA 0.507 4.849 4.340 0.004 0.000 0.299 16 R C -0.145 175.985 176.300 -0.284 0.000 1.027 16 R CA 0.568 56.522 56.100 -0.242 0.000 0.958 16 R CB 0.571 30.732 30.300 -0.231 0.000 1.047 16 R HN 0.589 nan 8.270 nan 0.000 0.468 17 G N 2.207 110.792 108.800 -0.358 0.000 2.655 17 G HA2 -0.159 3.803 3.960 0.004 0.000 0.680 17 G HA3 -0.159 3.803 3.960 0.004 0.000 0.680 17 G C -1.702 172.775 174.900 -0.705 0.000 1.302 17 G CA -0.381 44.514 45.100 -0.340 0.000 0.872 17 G HN 0.480 nan 8.290 nan 0.000 0.540 18 Y N -0.191 120.167 120.300 0.096 0.000 2.402 18 Y HA 0.588 5.140 4.550 0.004 0.000 0.325 18 Y C 0.629 176.583 175.900 0.090 0.000 1.009 18 Y CA -0.232 57.917 58.100 0.082 0.000 1.278 18 Y CB 1.788 40.294 38.460 0.078 0.000 1.105 18 Y HN 1.205 nan 8.280 nan 0.000 0.476 19 V N -0.501 119.497 119.914 0.139 0.000 3.216 19 V HA 1.024 5.146 4.120 0.004 0.000 0.302 19 V C 0.345 176.484 176.094 0.075 0.000 1.286 19 V CA -0.536 61.816 62.300 0.087 0.000 1.048 19 V CB 1.293 33.124 31.823 0.014 0.000 1.081 19 V HN 1.087 nan 8.190 nan 0.000 0.442 20 G N 2.047 110.888 108.800 0.069 0.000 2.582 20 G HA2 -0.334 3.628 3.960 0.004 0.000 0.288 20 G HA3 -0.334 3.628 3.960 0.004 0.000 0.288 20 G C 0.654 175.629 174.900 0.123 0.000 1.247 20 G CA 0.994 46.150 45.100 0.093 0.000 0.972 20 G HN 1.266 nan 8.290 nan 0.000 0.557 21 N N 0.475 119.259 118.700 0.141 0.000 2.258 21 N HA -0.085 4.657 4.740 0.004 0.000 0.187 21 N C 2.340 177.967 175.510 0.195 0.000 1.012 21 N CA 1.398 54.543 53.050 0.158 0.000 0.870 21 N CB -0.251 38.339 38.487 0.172 0.000 0.977 21 N HN 0.497 nan 8.380 nan 0.000 0.434 22 R N 0.098 120.722 120.500 0.207 0.000 2.090 22 R HA 0.065 4.408 4.340 0.004 0.000 0.228 22 R C 1.764 178.267 176.300 0.339 0.000 1.110 22 R CA 1.037 57.280 56.100 0.239 0.000 0.973 22 R CB -0.147 30.199 30.300 0.077 0.000 0.869 22 R HN 0.180 nan 8.270 nan 0.000 0.440 23 A N 0.117 123.095 122.820 0.263 0.000 2.072 23 A HA 0.128 4.450 4.320 0.004 0.000 0.216 23 A C 2.064 179.752 177.584 0.173 0.000 1.156 23 A CA 1.117 53.303 52.037 0.249 0.000 0.701 23 A CB -0.018 19.099 19.000 0.194 0.000 0.816 23 A HN 0.328 nan 8.150 nan 0.000 0.458 24 A N -1.088 121.817 122.820 0.142 0.000 1.943 24 A HA 0.108 4.430 4.320 0.004 0.000 0.213 24 A C 2.207 179.829 177.584 0.062 0.000 1.181 24 A CA 1.801 53.883 52.037 0.075 0.000 0.653 24 A CB -0.765 18.269 19.000 0.056 0.000 0.833 24 A HN 0.351 nan 8.150 nan 0.000 0.451 25 T N -0.407 114.223 114.554 0.127 0.000 2.639 25 T HA -0.087 4.265 4.350 0.004 0.000 0.261 25 T C 1.656 176.446 174.700 0.150 0.000 1.053 25 T CA 1.518 63.693 62.100 0.124 0.000 1.158 25 T CB -0.514 68.448 68.868 0.158 0.000 0.863 25 T HN 0.413 nan 8.240 nan 0.000 0.413 26 F N 3.573 123.566 119.950 0.072 0.000 2.063 26 F HA -0.117 4.413 4.527 0.005 0.000 0.298 26 F C -1.089 174.724 175.800 0.021 0.000 1.109 26 F CA 1.257 59.289 58.000 0.055 0.000 1.212 26 F CB -1.439 37.599 39.000 0.063 0.000 0.973 26 F HN 0.172 nan 8.300 nan 0.000 0.480 27 P HA -0.185 nan 4.420 nan 0.000 0.215 27 P C 2.126 179.292 177.300 -0.222 0.000 1.157 27 P CA 1.871 64.849 63.100 -0.204 0.000 0.868 27 P CB -0.153 31.519 31.700 -0.048 0.000 0.788 28 L N -1.120 119.998 121.223 -0.175 0.000 2.141 28 L HA -0.177 4.165 4.340 0.004 0.000 0.209 28 L C 2.629 179.484 176.870 -0.025 0.000 1.094 28 L CA 1.443 56.170 54.840 -0.188 0.000 0.763 28 L CB -0.793 41.080 42.059 -0.311 0.000 0.908 28 L HN 0.016 nan 8.230 nan 0.000 0.437 29 Q N -0.807 118.947 119.800 -0.076 0.000 2.079 29 Q HA -0.156 4.186 4.340 0.004 0.000 0.200 29 Q C 2.371 178.290 176.000 -0.135 0.000 0.974 29 Q CA 1.264 57.035 55.803 -0.054 0.000 0.840 29 Q CB -0.146 28.576 28.738 -0.026 0.000 0.898 29 Q HN 0.317 nan 8.270 nan 0.000 0.430 30 V N 1.218 120.944 119.914 -0.314 0.000 2.469 30 V HA -0.239 3.883 4.120 0.004 0.000 0.251 30 V C 1.891 177.892 176.094 -0.155 0.000 1.064 30 V CA 1.509 63.614 62.300 -0.324 0.000 1.066 30 V CB -0.333 31.166 31.823 -0.541 0.000 0.667 30 V HN 0.353 nan 8.190 nan 0.000 0.461 31 L N -0.056 121.109 121.223 -0.097 0.000 2.612 31 L HA 0.314 4.656 4.340 0.004 0.000 0.230 31 L C 1.636 178.444 176.870 -0.103 0.000 1.140 31 L CA 0.819 55.627 54.840 -0.052 0.000 0.896 31 L CB -0.195 41.849 42.059 -0.025 0.000 1.065 31 L HN 0.521 nan 8.230 nan 0.000 0.447 32 G N -0.807 107.942 108.800 -0.085 0.000 2.159 32 G HA2 -0.274 3.688 3.960 0.004 0.000 0.227 32 G HA3 -0.274 3.688 3.960 0.004 0.000 0.227 32 G C 0.074 174.838 174.900 -0.226 0.000 0.986 32 G CA -0.585 44.411 45.100 -0.173 0.000 0.651 32 G HN 0.143 nan 8.290 nan 0.000 0.523 33 F N 1.278 121.134 119.950 -0.157 0.000 2.384 33 F HA 0.500 5.029 4.527 0.003 0.000 0.338 33 F C 0.940 176.693 175.800 -0.078 0.000 1.103 33 F CA -0.710 57.201 58.000 -0.148 0.000 1.157 33 F CB 0.925 39.799 39.000 -0.210 0.000 1.167 33 F HN -0.137 nan 8.300 nan 0.000 0.529 34 E N 4.107 124.381 120.200 0.123 0.000 1.802 34 E HA 0.110 4.462 4.350 0.004 0.000 0.265 34 E C -0.293 176.395 176.600 0.148 0.000 1.168 34 E CA -0.072 56.386 56.400 0.098 0.000 1.033 34 E CB 0.447 30.185 29.700 0.063 0.000 1.095 34 E HN 0.504 nan 8.360 nan 0.000 0.436 35 I N 2.092 122.739 120.570 0.127 0.000 2.325 35 I HA 0.122 4.294 4.170 0.004 0.000 0.291 35 I C -0.689 175.500 176.117 0.120 0.000 1.019 35 I CA -0.545 60.826 61.300 0.118 0.000 1.302 35 I CB 0.670 38.698 38.000 0.047 0.000 1.401 35 I HN -0.013 nan 8.210 nan 0.000 0.485 36 D N 7.634 128.129 120.400 0.158 0.000 2.232 36 D HA 0.474 5.116 4.640 0.004 0.000 0.242 36 D C -0.376 175.969 176.300 0.076 0.000 1.093 36 D CA -0.055 54.029 54.000 0.139 0.000 0.845 36 D CB 2.007 42.949 40.800 0.236 0.000 1.124 36 D HN 0.616 nan 8.370 nan 0.000 0.467 37 A N 2.242 125.099 122.820 0.063 0.000 2.271 37 A HA 0.506 4.828 4.320 0.004 0.000 0.317 37 A C -0.338 177.275 177.584 0.049 0.000 1.245 37 A CA -0.665 51.404 52.037 0.053 0.000 0.857 37 A CB 0.696 19.727 19.000 0.053 0.000 1.175 37 A HN 0.364 nan 8.150 nan 0.000 0.512 38 V N 4.373 124.323 119.914 0.060 0.000 2.350 38 V HA 0.174 4.296 4.120 0.004 0.000 0.276 38 V C -0.286 175.875 176.094 0.112 0.000 1.028 38 V CA -0.913 61.437 62.300 0.084 0.000 0.860 38 V CB 0.986 32.866 31.823 0.095 0.000 0.990 38 V HN 0.830 nan 8.190 nan 0.000 0.453 39 N N 3.216 121.978 118.700 0.103 0.000 2.406 39 N HA 0.097 4.839 4.740 0.004 0.000 0.251 39 N C 1.234 176.831 175.510 0.144 0.000 1.069 39 N CA 0.090 53.217 53.050 0.127 0.000 0.947 39 N CB 1.732 40.282 38.487 0.106 0.000 1.111 39 N HN 0.800 nan 8.380 nan 0.000 0.497 40 S N 0.606 116.374 115.700 0.113 0.000 2.496 40 S HA 0.044 4.516 4.470 0.004 0.000 0.224 40 S C 0.863 175.451 174.600 -0.019 0.000 0.996 40 S CA 0.143 58.338 58.200 -0.009 0.000 0.927 40 S CB -0.131 62.904 63.200 -0.275 0.000 0.774 40 S HN 0.400 nan 8.310 nan 0.000 0.524 41 V N -1.614 118.359 119.914 0.098 0.000 3.188 41 V HA 0.714 4.836 4.120 0.004 0.000 0.305 41 V C -1.686 174.574 176.094 0.277 0.000 1.232 41 V CA -1.037 61.394 62.300 0.219 0.000 1.043 41 V CB 1.877 33.871 31.823 0.284 0.000 1.068 41 V HN 0.276 nan 8.190 nan 0.000 0.439 42 Q N 1.634 121.624 119.800 0.316 0.000 2.337 42 Q HA 0.670 5.012 4.340 0.004 0.000 0.260 42 Q C -2.440 173.643 176.000 0.138 0.000 0.982 42 Q CA -0.360 55.589 55.803 0.243 0.000 0.734 42 Q CB 1.675 30.520 28.738 0.179 0.000 1.272 42 Q HN 0.763 nan 8.270 nan 0.000 0.461 43 F N 0.333 120.279 119.950 -0.005 0.000 2.598 43 F HA 0.359 4.888 4.527 0.004 0.000 0.327 43 F C 1.431 177.200 175.800 -0.052 0.000 1.057 43 F CA -0.302 57.697 58.000 -0.001 0.000 0.957 43 F CB 2.120 41.114 39.000 -0.011 0.000 1.278 43 F HN 0.694 nan 8.300 nan 0.000 0.484 44 S N 0.378 116.132 115.700 0.089 0.000 2.402 44 S HA -0.001 4.471 4.470 0.004 0.000 0.229 44 S C 0.024 174.576 174.600 -0.080 0.000 1.021 44 S CA 1.267 59.458 58.200 -0.015 0.000 0.974 44 S CB -0.844 62.343 63.200 -0.022 0.000 0.800 44 S HN 0.805 nan 8.310 nan 0.000 0.484 45 N N -0.720 117.966 118.700 -0.024 0.000 3.356 45 N HA 0.314 5.056 4.740 0.004 0.000 0.246 45 N C -1.080 174.407 175.510 -0.039 0.000 1.480 45 N CA -0.831 52.114 53.050 -0.176 0.000 0.877 45 N CB 0.106 38.266 38.487 -0.545 0.000 1.431 45 N HN 0.348 nan 8.380 nan 0.000 0.500 46 H N -2.491 116.614 119.070 0.059 0.000 2.607 46 H HA 0.346 4.904 4.556 0.004 0.000 0.367 46 H C 1.013 176.279 175.328 -0.103 0.000 1.181 46 H CA 0.213 56.227 56.048 -0.057 0.000 1.402 46 H CB 0.371 30.097 29.762 -0.060 0.000 1.474 46 H HN 0.769 nan 8.280 nan 0.000 0.596 47 T N -1.759 112.631 114.554 -0.273 0.000 3.227 47 T HA 0.037 4.389 4.350 0.004 0.000 0.257 47 T C 1.676 176.317 174.700 -0.099 0.000 1.162 47 T CA 0.336 62.032 62.100 -0.674 0.000 1.051 47 T CB -0.817 67.331 68.868 -1.201 0.000 0.953 47 T HN 0.781 nan 8.240 nan 0.000 0.535 48 G N -0.688 108.282 108.800 0.283 0.000 2.985 48 G HA2 0.241 4.203 3.960 0.004 0.000 0.209 48 G HA3 0.241 4.203 3.960 0.004 0.000 0.209 48 G C -0.137 174.811 174.900 0.079 0.000 1.165 48 G CA -0.446 44.733 45.100 0.130 0.000 0.776 48 G HN 0.516 nan 8.290 nan 0.000 0.541 49 Y N -0.737 119.634 120.300 0.119 0.000 2.326 49 Y HA 0.440 4.992 4.550 0.003 0.000 0.324 49 Y C 1.705 177.657 175.900 0.087 0.000 1.291 49 Y CA -0.128 58.003 58.100 0.052 0.000 1.348 49 Y CB 1.530 39.995 38.460 0.008 0.000 1.294 49 Y HN 0.022 nan 8.280 nan 0.000 0.525 50 A N 0.938 123.806 122.820 0.079 0.000 1.978 50 A HA -0.112 4.210 4.320 0.004 0.000 0.220 50 A C 0.300 177.586 177.584 -0.497 0.000 1.170 50 A CA 1.508 53.374 52.037 -0.284 0.000 0.636 50 A CB -0.658 18.032 19.000 -0.516 0.000 0.810 50 A HN 0.742 nan 8.150 nan 0.000 0.448 51 H N -2.510 116.632 119.070 0.120 0.000 2.865 51 H HA 0.542 5.100 4.556 0.004 0.000 0.372 51 H C -0.974 174.419 175.328 0.108 0.000 1.173 51 H CA -0.550 55.448 56.048 -0.083 0.000 1.147 51 H CB 1.122 30.829 29.762 -0.093 0.000 1.805 51 H HN 0.634 nan 8.280 nan 0.000 0.553 52 W N 0.165 121.569 121.300 0.174 0.000 3.464 52 W HA 0.500 5.163 4.660 0.004 0.000 0.292 52 W C -1.902 174.710 176.519 0.155 0.000 1.262 52 W CA -0.861 56.578 57.345 0.157 0.000 1.202 52 W CB 1.298 30.881 29.460 0.204 0.000 1.334 52 W HN 0.304 nan 8.180 nan 0.000 0.561 53 K N 1.246 121.848 120.400 0.337 0.000 2.536 53 K HA 0.827 5.149 4.320 0.004 0.000 0.269 53 K C -0.154 176.231 176.600 -0.359 0.000 0.965 53 K CA -0.584 55.721 56.287 0.031 0.000 0.860 53 K CB 2.359 34.823 32.500 -0.059 0.000 1.423 53 K HN 0.967 nan 8.250 nan 0.000 0.438 54 G N 0.668 109.015 108.800 -0.756 0.000 2.324 54 G HA2 0.336 4.298 3.960 0.004 0.000 0.293 54 G HA3 0.336 4.298 3.960 0.004 0.000 0.293 54 G C -1.910 172.500 174.900 -0.817 0.000 1.297 54 G CA -0.663 43.758 45.100 -1.132 0.000 0.853 54 G HN 0.301 nan 8.290 nan 0.000 0.535 55 Q N -1.423 118.091 119.800 -0.476 0.000 2.416 55 Q HA 0.780 5.123 4.340 0.004 0.000 0.279 55 Q C -0.002 176.054 176.000 0.093 0.000 1.101 55 Q CA -0.861 54.869 55.803 -0.123 0.000 0.830 55 Q CB 2.609 31.318 28.738 -0.049 0.000 1.402 55 Q HN 1.484 nan 8.270 nan 0.000 0.445 56 V N -1.243 118.759 119.914 0.147 0.000 3.001 56 V HA 0.743 4.865 4.120 0.004 0.000 0.314 56 V C -1.349 174.819 176.094 0.124 0.000 1.099 56 V CA -1.144 61.263 62.300 0.177 0.000 0.989 56 V CB 1.769 33.700 31.823 0.181 0.000 1.040 56 V HN 0.680 nan 8.190 nan 0.000 0.434 57 L N 4.042 125.334 121.223 0.116 0.000 2.307 57 L HA 0.650 4.992 4.340 0.004 0.000 0.282 57 L C -0.106 176.922 176.870 0.263 0.000 1.051 57 L CA 0.177 55.127 54.840 0.183 0.000 0.804 57 L CB 1.141 43.346 42.059 0.243 0.000 1.197 57 L HN 1.122 nan 8.230 nan 0.000 0.431 58 N N 1.104 119.955 118.700 0.252 0.000 2.485 58 N HA 0.323 5.065 4.740 0.004 0.000 0.280 58 N C 0.703 176.358 175.510 0.242 0.000 1.205 58 N CA -0.147 53.068 53.050 0.274 0.000 0.959 58 N CB 0.906 39.486 38.487 0.154 0.000 1.206 58 N HN 0.574 nan 8.380 nan 0.000 0.545 59 S N -0.588 115.203 115.700 0.152 0.000 2.387 59 S HA -0.243 4.229 4.470 0.004 0.000 0.230 59 S C 0.913 175.479 174.600 -0.057 0.000 1.035 59 S CA 1.318 59.475 58.200 -0.072 0.000 1.014 59 S CB -0.608 62.544 63.200 -0.081 0.000 0.836 59 S HN 0.640 nan 8.310 nan 0.000 0.466 60 D N 1.851 122.256 120.400 0.007 0.000 2.097 60 D HA -0.096 4.546 4.640 0.004 0.000 0.195 60 D C 2.065 178.379 176.300 0.023 0.000 0.989 60 D CA 1.529 55.535 54.000 0.011 0.000 0.827 60 D CB -0.358 40.458 40.800 0.026 0.000 0.966 60 D HN 0.659 nan 8.370 nan 0.000 0.456 61 E N 0.270 120.501 120.200 0.052 0.000 2.106 61 E HA -0.129 4.223 4.350 0.004 0.000 0.192 61 E C 2.103 178.740 176.600 0.061 0.000 0.984 61 E CA 0.168 56.607 56.400 0.066 0.000 0.806 61 E CB -0.045 29.712 29.700 0.095 0.000 0.750 61 E HN 0.088 nan 8.360 nan 0.000 0.458 62 L N 1.376 122.621 121.223 0.037 0.000 2.046 62 L HA -0.222 4.120 4.340 0.004 0.000 0.208 62 L C 2.337 179.197 176.870 -0.017 0.000 1.077 62 L CA 1.893 56.718 54.840 -0.026 0.000 0.747 62 L CB -0.466 41.412 42.059 -0.303 0.000 0.896 62 L HN 0.068 nan 8.230 nan 0.000 0.432 63 Q N -0.786 118.996 119.800 -0.030 0.000 2.119 63 Q HA -0.225 4.117 4.340 0.004 0.000 0.201 63 Q C 2.138 178.186 176.000 0.079 0.000 0.972 63 Q CA 1.648 57.465 55.803 0.023 0.000 0.847 63 Q CB -0.099 28.632 28.738 -0.012 0.000 0.903 63 Q HN 0.680 nan 8.270 nan 0.000 0.433 64 E N 0.126 120.356 120.200 0.050 0.000 2.051 64 E HA -0.193 4.159 4.350 0.004 0.000 0.192 64 E C 2.094 178.720 176.600 0.043 0.000 0.991 64 E CA 1.249 57.674 56.400 0.042 0.000 0.799 64 E CB -0.064 29.657 29.700 0.035 0.000 0.748 64 E HN 0.396 nan 8.360 nan 0.000 0.449 65 L N -0.087 121.170 121.223 0.057 0.000 2.083 65 L HA -0.208 4.134 4.340 0.004 0.000 0.209 65 L C 2.500 179.398 176.870 0.047 0.000 1.083 65 L CA 1.104 55.975 54.840 0.052 0.000 0.752 65 L CB -0.470 41.631 42.059 0.069 0.000 0.899 65 L HN 0.231 nan 8.230 nan 0.000 0.433 66 Y N 0.989 121.282 120.300 -0.011 0.000 2.242 66 Y HA -0.261 4.291 4.550 0.003 0.000 0.291 66 Y C 2.555 178.457 175.900 0.003 0.000 1.137 66 Y CA 1.713 59.807 58.100 -0.010 0.000 1.181 66 Y CB -0.046 38.388 38.460 -0.043 0.000 0.989 66 Y HN 0.140 nan 8.280 nan 0.000 0.527 67 E N 0.058 120.215 120.200 -0.072 0.000 2.085 67 E HA -0.138 4.214 4.350 0.004 0.000 0.194 67 E C 2.432 178.948 176.600 -0.140 0.000 0.994 67 E CA 1.740 58.083 56.400 -0.095 0.000 0.801 67 E CB -0.992 28.708 29.700 -0.000 0.000 0.743 67 E HN 0.537 nan 8.360 nan 0.000 0.453 68 G N 0.392 109.133 108.800 -0.098 0.000 2.418 68 G HA2 -0.214 3.748 3.960 0.004 0.000 0.217 68 G HA3 -0.214 3.748 3.960 0.004 0.000 0.217 68 G C 1.629 176.460 174.900 -0.115 0.000 1.158 68 G CA 0.872 45.925 45.100 -0.078 0.000 0.771 68 G HN 0.305 nan 8.290 nan 0.000 0.545 69 L N -0.249 120.871 121.223 -0.170 0.000 2.056 69 L HA -0.026 4.316 4.340 0.004 0.000 0.207 69 L C 2.938 179.673 176.870 -0.225 0.000 1.078 69 L CA 1.201 55.943 54.840 -0.163 0.000 0.749 69 L CB -0.405 41.566 42.059 -0.147 0.000 0.901 69 L HN 0.200 nan 8.230 nan 0.000 0.433 70 R N 0.850 121.117 120.500 -0.388 0.000 2.070 70 R HA -0.178 4.164 4.340 0.004 0.000 0.232 70 R C 2.368 178.578 176.300 -0.150 0.000 1.138 70 R CA 1.535 57.448 56.100 -0.312 0.000 0.936 70 R CB -0.375 29.699 30.300 -0.377 0.000 0.839 70 R HN 0.270 nan 8.270 nan 0.000 0.429 71 L N 1.106 122.256 121.223 -0.123 0.000 2.189 71 L HA -0.193 4.149 4.340 0.004 0.000 0.214 71 L C 1.477 178.310 176.870 -0.060 0.000 1.097 71 L CA 1.065 55.862 54.840 -0.071 0.000 0.764 71 L CB -0.321 41.705 42.059 -0.056 0.000 0.900 71 L HN 0.287 nan 8.230 nan 0.000 0.436 72 N N -0.260 118.398 118.700 -0.070 0.000 2.270 72 N HA -0.041 4.701 4.740 0.004 0.000 0.198 72 N C 0.205 175.681 175.510 -0.056 0.000 1.117 72 N CA 0.138 53.156 53.050 -0.054 0.000 0.845 72 N CB 0.068 38.526 38.487 -0.048 0.000 0.980 72 N HN 0.286 nan 8.380 nan 0.000 0.486 73 N N 0.407 119.067 118.700 -0.066 0.000 2.747 73 N HA -0.172 4.570 4.740 0.004 0.000 0.249 73 N C -0.212 175.256 175.510 -0.070 0.000 1.107 73 N CA 0.314 53.328 53.050 -0.059 0.000 0.707 73 N CB -0.790 37.671 38.487 -0.044 0.000 1.054 73 N HN 0.258 nan 8.380 nan 0.000 0.555 74 M N 0.416 119.967 119.600 -0.081 0.000 2.475 74 M HA 0.081 4.563 4.480 0.004 0.000 0.261 74 M C 0.457 176.700 176.300 -0.094 0.000 1.177 74 M CA -0.087 55.154 55.300 -0.098 0.000 0.979 74 M CB 0.070 32.627 32.600 -0.071 0.000 1.482 74 M HN 0.173 nan 8.290 nan 0.000 0.484 75 N N 2.110 120.784 118.700 -0.043 0.000 3.331 75 N HA 0.112 4.854 4.740 0.004 0.000 0.303 75 N C -1.065 174.496 175.510 0.086 0.000 1.326 75 N CA -0.104 53.009 53.050 0.105 0.000 1.207 75 N CB -0.107 38.425 38.487 0.075 0.000 1.477 75 N HN 0.268 nan 8.380 nan 0.000 0.541 76 K N 1.688 122.013 120.400 -0.124 0.000 2.640 76 K HA 0.276 4.598 4.320 0.004 0.000 0.245 76 K C -1.394 175.005 176.600 -0.334 0.000 0.962 76 K CA -0.469 55.746 56.287 -0.120 0.000 0.896 76 K CB 1.113 33.543 32.500 -0.116 0.000 1.147 76 K HN 0.126 nan 8.250 nan 0.000 0.445 77 Y N 0.330 120.658 120.300 0.047 0.000 2.562 77 Y HA 0.212 4.764 4.550 0.003 0.000 0.343 77 Y C 0.917 176.844 175.900 0.045 0.000 1.025 77 Y CA -0.682 57.455 58.100 0.062 0.000 1.082 77 Y CB 1.696 40.201 38.460 0.076 0.000 1.264 77 Y HN 0.493 nan 8.280 nan 0.000 0.478 78 D N 0.132 120.670 120.400 0.230 0.000 2.324 78 D HA 0.016 4.658 4.640 0.004 0.000 0.212 78 D C -0.696 175.534 176.300 -0.117 0.000 0.984 78 D CA 1.226 55.274 54.000 0.080 0.000 0.885 78 D CB 0.569 41.475 40.800 0.176 0.000 0.996 78 D HN 0.338 nan 8.370 nan 0.000 0.505 79 Y N -0.372 120.041 120.300 0.187 0.000 2.553 79 Y HA 0.452 5.003 4.550 0.002 0.000 0.347 79 Y C -0.295 175.669 175.900 0.106 0.000 1.019 79 Y CA -0.962 57.223 58.100 0.143 0.000 1.032 79 Y CB 2.269 40.786 38.460 0.094 0.000 1.284 79 Y HN -0.416 nan 8.280 nan 0.000 0.466 80 V N 3.176 123.250 119.914 0.268 0.000 2.709 80 V HA 0.540 4.662 4.120 0.004 0.000 0.308 80 V C -1.473 174.788 176.094 0.279 0.000 1.062 80 V CA -0.732 61.645 62.300 0.129 0.000 0.901 80 V CB 2.252 34.026 31.823 -0.082 0.000 1.003 80 V HN 0.532 nan 8.190 nan 0.000 0.425 81 L N 5.090 126.423 121.223 0.184 0.000 2.409 81 L HA 0.931 5.273 4.340 0.004 0.000 0.272 81 L C -0.203 176.794 176.870 0.211 0.000 0.980 81 L CA 0.318 55.280 54.840 0.203 0.000 0.826 81 L CB 2.136 44.247 42.059 0.086 0.000 1.268 81 L HN 0.901 nan 8.230 nan 0.000 0.407 82 T N 1.075 115.797 114.554 0.280 0.000 2.900 82 T HA 0.943 5.295 4.350 0.004 0.000 0.303 82 T C -0.267 174.562 174.700 0.215 0.000 1.142 82 T CA -0.065 62.187 62.100 0.253 0.000 1.007 82 T CB 1.765 70.825 68.868 0.320 0.000 1.156 82 T HN 0.822 nan 8.240 nan 0.000 0.490 83 G N 0.243 109.164 108.800 0.202 0.000 3.418 83 G HA2 0.405 4.367 3.960 0.004 0.000 0.179 83 G HA3 0.405 4.367 3.960 0.004 0.000 0.179 83 G C -1.040 173.994 174.900 0.224 0.000 1.212 83 G CA -0.785 44.433 45.100 0.197 0.000 0.935 83 G HN 0.884 nan 8.290 nan 0.000 0.716 84 Y N 2.631 122.988 120.300 0.095 0.000 2.804 84 Y HA 0.399 4.951 4.550 0.003 0.000 0.338 84 Y C -0.333 175.603 175.900 0.059 0.000 1.252 84 Y CA 0.549 58.694 58.100 0.076 0.000 1.576 84 Y CB 0.102 38.565 38.460 0.006 0.000 1.223 84 Y HN 0.214 nan 8.280 nan 0.000 0.536 85 T N 7.699 121.950 114.554 -0.505 0.000 2.861 85 T HA 0.351 4.703 4.350 0.004 0.000 0.287 85 T C 0.390 174.656 174.700 -0.723 0.000 1.003 85 T CA -0.932 60.898 62.100 -0.450 0.000 0.977 85 T CB 1.499 70.333 68.868 -0.057 0.000 0.996 85 T HN 0.714 nan 8.240 nan 0.000 0.448 86 R N 1.056 121.196 120.500 -0.600 0.000 2.365 86 R HA 0.371 4.714 4.340 0.004 0.000 0.223 86 R C 0.135 176.354 176.300 -0.136 0.000 0.899 86 R CA -0.330 55.520 56.100 -0.417 0.000 1.059 86 R CB 0.533 30.678 30.300 -0.258 0.000 1.086 86 R HN 0.562 nan 8.270 nan 0.000 0.522 87 D N 0.458 120.816 120.400 -0.070 0.000 2.859 87 D HA 0.083 4.725 4.640 0.004 0.000 0.223 87 D C -0.285 176.050 176.300 0.059 0.000 1.218 87 D CA -0.591 53.423 54.000 0.024 0.000 0.850 87 D CB 2.131 42.965 40.800 0.057 0.000 1.656 87 D HN 0.010 nan 8.370 nan 0.000 0.484 88 K N 1.382 121.803 120.400 0.035 0.000 2.032 88 K HA -0.182 4.140 4.320 0.004 0.000 0.209 88 K C 1.778 178.384 176.600 0.010 0.000 1.048 88 K CA 2.342 58.635 56.287 0.011 0.000 0.927 88 K CB -0.032 32.473 32.500 0.008 0.000 0.712 88 K HN 0.434 nan 8.250 nan 0.000 0.441 89 S N -0.009 115.711 115.700 0.032 0.000 2.383 89 S HA -0.156 4.316 4.470 0.004 0.000 0.227 89 S C 1.882 176.477 174.600 -0.008 0.000 1.026 89 S CA 0.856 59.061 58.200 0.008 0.000 0.981 89 S CB -0.679 62.535 63.200 0.023 0.000 0.818 89 S HN 0.392 nan 8.310 nan 0.000 0.472 90 F N 2.046 121.968 119.950 -0.047 0.000 2.075 90 F HA -0.000 4.529 4.527 0.003 0.000 0.297 90 F C 2.109 177.859 175.800 -0.083 0.000 1.113 90 F CA 1.252 59.221 58.000 -0.051 0.000 1.218 90 F CB -0.523 38.451 39.000 -0.042 0.000 0.984 90 F HN 0.204 nan 8.300 nan 0.000 0.472 91 L N 0.552 121.834 121.223 0.098 0.000 2.079 91 L HA -0.145 4.197 4.340 0.004 0.000 0.210 91 L C 2.376 179.163 176.870 -0.138 0.000 1.081 91 L CA 2.041 56.856 54.840 -0.042 0.000 0.752 91 L CB -1.332 40.645 42.059 -0.136 0.000 0.896 91 L HN 0.204 nan 8.230 nan 0.000 0.433 92 A N -1.382 121.363 122.820 -0.125 0.000 1.898 92 A HA -0.223 4.099 4.320 0.004 0.000 0.216 92 A C 2.276 179.754 177.584 -0.177 0.000 1.181 92 A CA 1.863 53.820 52.037 -0.133 0.000 0.620 92 A CB -0.606 18.337 19.000 -0.095 0.000 0.819 92 A HN 0.484 nan 8.150 nan 0.000 0.442 93 M N -0.039 119.423 119.600 -0.230 0.000 2.117 93 M HA -0.079 4.403 4.480 0.004 0.000 0.262 93 M C 1.887 177.987 176.300 -0.333 0.000 1.065 93 M CA 1.673 56.799 55.300 -0.290 0.000 1.114 93 M CB -0.740 31.635 32.600 -0.376 0.000 1.361 93 M HN 0.103 nan 8.290 nan 0.000 0.408 94 V N -0.753 118.949 119.914 -0.354 0.000 2.392 94 V HA -0.271 3.851 4.120 0.004 0.000 0.249 94 V C 2.374 178.299 176.094 -0.282 0.000 1.059 94 V CA 1.734 63.851 62.300 -0.305 0.000 1.051 94 V CB -0.808 30.903 31.823 -0.186 0.000 0.658 94 V HN 0.398 nan 8.190 nan 0.000 0.455 95 V N 0.104 119.885 119.914 -0.220 0.000 2.295 95 V HA -0.252 3.871 4.120 0.004 0.000 0.246 95 V C 2.267 178.241 176.094 -0.200 0.000 1.049 95 V CA 2.217 64.408 62.300 -0.182 0.000 1.024 95 V CB -0.724 31.025 31.823 -0.123 0.000 0.648 95 V HN 0.566 nan 8.190 nan 0.000 0.447 96 D N -0.082 120.194 120.400 -0.207 0.000 2.182 96 D HA -0.144 4.498 4.640 0.004 0.000 0.201 96 D C 1.999 178.119 176.300 -0.299 0.000 0.986 96 D CA 1.358 55.232 54.000 -0.210 0.000 0.847 96 D CB -0.155 40.528 40.800 -0.195 0.000 0.942 96 D HN 0.429 nan 8.370 nan 0.000 0.467 97 I N 0.138 120.464 120.570 -0.406 0.000 2.233 97 I HA -0.191 3.981 4.170 0.004 0.000 0.243 97 I C 2.423 178.301 176.117 -0.398 0.000 1.093 97 I CA 0.448 61.398 61.300 -0.583 0.000 1.380 97 I CB -0.031 37.580 38.000 -0.648 0.000 1.067 97 I HN -0.139 nan 8.210 nan 0.000 0.413 98 V N 0.329 120.030 119.914 -0.354 0.000 2.343 98 V HA -0.340 3.782 4.120 0.004 0.000 0.247 98 V C 2.453 178.434 176.094 -0.189 0.000 1.051 98 V CA 1.929 64.033 62.300 -0.326 0.000 1.036 98 V CB -0.659 30.858 31.823 -0.510 0.000 0.654 98 V HN 0.454 nan 8.190 nan 0.000 0.451 99 Q N -0.143 119.558 119.800 -0.165 0.000 2.062 99 Q HA -0.316 4.027 4.340 0.004 0.000 0.209 99 Q C 2.347 178.303 176.000 -0.074 0.000 0.996 99 Q CA 2.624 58.369 55.803 -0.096 0.000 0.859 99 Q CB -0.205 28.476 28.738 -0.095 0.000 0.920 99 Q HN 0.750 nan 8.270 nan 0.000 0.415 100 E N -0.386 119.753 120.200 -0.101 0.000 2.106 100 E HA -0.168 4.184 4.350 0.004 0.000 0.192 100 E C 1.929 178.537 176.600 0.013 0.000 0.984 100 E CA 0.817 57.194 56.400 -0.039 0.000 0.806 100 E CB -0.062 29.615 29.700 -0.039 0.000 0.750 100 E HN 0.394 nan 8.360 nan 0.000 0.458 101 L N 0.586 121.807 121.223 -0.003 0.000 2.131 101 L HA -0.164 4.178 4.340 0.004 0.000 0.210 101 L C 2.470 179.365 176.870 0.041 0.000 1.092 101 L CA 1.084 55.964 54.840 0.067 0.000 0.759 101 L CB -0.318 41.784 42.059 0.072 0.000 0.903 101 L HN 0.077 nan 8.230 nan 0.000 0.435 102 K N -0.174 120.229 120.400 0.003 0.000 2.217 102 K HA -0.126 4.197 4.320 0.004 0.000 0.202 102 K C 2.051 178.659 176.600 0.013 0.000 1.051 102 K CA 0.913 57.205 56.287 0.009 0.000 0.952 102 K CB 0.014 32.515 32.500 0.001 0.000 0.736 102 K HN 0.459 nan 8.250 nan 0.000 0.453 103 Q N 0.175 119.982 119.800 0.012 0.000 2.172 103 Q HA -0.087 4.255 4.340 0.004 0.000 0.200 103 Q C 2.070 178.083 176.000 0.022 0.000 0.964 103 Q CA 0.791 56.603 55.803 0.014 0.000 0.855 103 Q CB 0.182 28.927 28.738 0.012 0.000 0.918 103 Q HN 0.210 nan 8.270 nan 0.000 0.444 104 Q N 0.472 120.292 119.800 0.035 0.000 2.083 104 Q HA -0.042 4.300 4.340 0.004 0.000 0.198 104 Q C 0.548 176.565 176.000 0.029 0.000 0.969 104 Q CA 0.923 56.749 55.803 0.038 0.000 0.838 104 Q CB 0.024 28.800 28.738 0.064 0.000 0.900 104 Q HN 0.151 nan 8.270 nan 0.000 0.436 105 N N -0.113 118.606 118.700 0.032 0.000 2.648 105 N HA 0.185 4.927 4.740 0.004 0.000 0.261 105 N C -2.465 173.054 175.510 0.015 0.000 1.138 105 N CA -1.884 51.179 53.050 0.022 0.000 0.804 105 N CB 1.452 39.956 38.487 0.028 0.000 1.237 105 N HN -0.250 nan 8.380 nan 0.000 0.532 106 P HA -0.063 nan 4.420 nan 0.000 0.222 106 P C 0.605 177.907 177.300 0.003 0.000 1.142 106 P CA 1.023 64.128 63.100 0.009 0.000 0.788 106 P CB 0.259 31.963 31.700 0.008 0.000 0.767 107 R N -1.301 119.197 120.500 -0.003 0.000 2.317 107 R HA 0.165 4.508 4.340 0.004 0.000 0.208 107 R C 0.831 177.102 176.300 -0.049 0.000 0.914 107 R CA -0.411 55.678 56.100 -0.017 0.000 1.060 107 R CB -0.463 29.828 30.300 -0.015 0.000 1.015 107 R HN 0.250 nan 8.270 nan 0.000 0.498 108 L N 1.688 122.889 121.223 -0.036 0.000 2.559 108 L HA -0.004 4.338 4.340 0.004 0.000 0.282 108 L C -0.497 176.325 176.870 -0.080 0.000 1.232 108 L CA 0.236 55.037 54.840 -0.065 0.000 0.885 108 L CB 0.685 42.745 42.059 0.003 0.000 1.131 108 L HN -0.201 nan 8.230 nan 0.000 0.498 109 V N 6.392 126.186 119.914 -0.201 0.000 2.384 109 V HA 0.192 4.314 4.120 0.004 0.000 0.287 109 V C -0.588 175.578 176.094 0.120 0.000 1.020 109 V CA -0.360 61.881 62.300 -0.098 0.000 0.850 109 V CB 1.174 32.837 31.823 -0.267 0.000 0.987 109 V HN 0.630 nan 8.190 nan 0.000 0.436 110 Y N 5.158 125.480 120.300 0.038 0.000 2.385 110 Y HA 0.566 5.118 4.550 0.003 0.000 0.341 110 Y C -0.271 175.693 175.900 0.108 0.000 0.965 110 Y CA -0.969 57.174 58.100 0.072 0.000 1.180 110 Y CB 1.428 39.913 38.460 0.043 0.000 1.139 110 Y HN 0.425 nan 8.280 nan 0.000 0.502 111 V N 7.287 127.338 119.914 0.228 0.000 2.368 111 V HA 0.074 4.196 4.120 0.004 0.000 0.266 111 V C -0.095 175.919 176.094 -0.134 0.000 1.045 111 V CA -0.541 61.779 62.300 0.033 0.000 0.899 111 V CB 0.524 32.422 31.823 0.124 0.000 1.006 111 V HN 0.895 nan 8.190 nan 0.000 0.470 112 C N 5.272 124.363 119.300 -0.349 0.000 2.281 112 C HA 0.528 4.991 4.460 0.004 0.000 0.323 112 C C -0.168 174.781 174.990 -0.069 0.000 1.270 112 C CA -0.686 58.157 59.018 -0.292 0.000 1.559 112 C CB 0.415 27.791 27.740 -0.608 0.000 2.239 112 C HN 0.902 nan 8.230 nan 0.000 0.488 113 D N 7.576 127.996 120.400 0.035 0.000 2.380 113 D HA 0.324 4.966 4.640 0.004 0.000 0.230 113 D C -2.079 174.237 176.300 0.026 0.000 1.154 113 D CA -1.931 52.092 54.000 0.040 0.000 0.859 113 D CB 1.370 42.222 40.800 0.088 0.000 1.045 113 D HN 0.491 nan 8.370 nan 0.000 0.495 114 P HA 0.062 nan 4.420 nan 0.000 0.238 114 P C -0.283 176.793 177.300 -0.374 0.000 1.794 114 P CA -0.423 62.442 63.100 -0.392 0.000 1.088 114 P CB 0.143 31.535 31.700 -0.514 0.000 1.923 115 V N 4.538 124.387 119.914 -0.107 0.000 2.458 115 V HA -0.027 4.095 4.120 0.004 0.000 0.287 115 V C 1.685 177.786 176.094 0.012 0.000 1.009 115 V CA 0.877 63.201 62.300 0.040 0.000 1.091 115 V CB 0.115 32.081 31.823 0.240 0.000 0.960 115 V HN 0.411 nan 8.190 nan 0.000 0.476 116 L N 3.775 124.998 121.223 0.001 0.000 2.815 116 L HA 0.611 4.953 4.340 0.004 0.000 0.241 116 L C 1.005 177.861 176.870 -0.023 0.000 1.047 116 L CA 0.712 55.562 54.840 0.017 0.000 0.939 116 L CB 0.639 42.660 42.059 -0.065 0.000 1.490 116 L HN 0.824 nan 8.230 nan 0.000 0.510 117 G N -1.240 107.416 108.800 -0.239 0.000 2.360 117 G HA2 0.285 4.247 3.960 0.004 0.000 0.276 117 G HA3 0.285 4.247 3.960 0.004 0.000 0.276 117 G C -2.325 172.041 174.900 -0.890 0.000 1.256 117 G CA -0.247 44.254 45.100 -0.998 0.000 0.890 117 G HN -0.130 nan 8.290 nan 0.000 0.486 118 D N -0.815 118.808 120.400 -1.295 0.000 2.671 118 D HA 0.401 5.043 4.640 0.004 0.000 0.273 118 D C -1.276 174.140 176.300 -1.473 0.000 1.264 118 D CA -0.549 52.768 54.000 -1.139 0.000 0.788 118 D CB 2.311 42.504 40.800 -1.012 0.000 1.324 118 D HN 0.507 nan 8.370 nan 0.000 0.424 119 K N 0.915 120.685 120.400 -1.050 0.000 2.183 119 K HA 0.375 4.697 4.320 0.004 0.000 0.274 119 K C -0.058 176.056 176.600 -0.810 0.000 1.009 119 K CA -0.405 55.456 56.287 -0.711 0.000 0.888 119 K CB 1.029 33.346 32.500 -0.305 0.000 1.078 119 K HN 0.433 nan 8.250 nan 0.000 0.459 120 W N 2.476 123.683 121.300 -0.154 0.000 3.330 120 W HA 0.048 4.711 4.660 0.004 0.000 0.243 120 W C 0.927 177.410 176.519 -0.060 0.000 0.954 120 W CA 0.129 57.417 57.345 -0.095 0.000 2.074 120 W CB 0.245 29.651 29.460 -0.090 0.000 1.096 120 W HN 0.645 nan 8.180 nan 0.000 0.643 121 D N -1.337 119.174 120.400 0.185 0.000 3.107 121 D HA 0.181 4.823 4.640 0.004 0.000 0.197 121 D C 1.771 178.105 176.300 0.057 0.000 1.221 121 D CA 0.059 54.119 54.000 0.100 0.000 1.209 121 D CB -0.672 40.183 40.800 0.091 0.000 1.096 121 D HN 0.009 nan 8.370 nan 0.000 0.456 122 G N -0.835 107.996 108.800 0.051 0.000 2.653 122 G HA2 0.011 3.973 3.960 0.004 0.000 0.212 122 G HA3 0.011 3.973 3.960 0.004 0.000 0.212 122 G C 0.392 175.319 174.900 0.046 0.000 1.138 122 G CA 0.885 46.010 45.100 0.043 0.000 0.782 122 G HN 0.312 nan 8.290 nan 0.000 0.535 123 E N -2.197 118.032 120.200 0.048 0.000 2.401 123 E HA 0.528 4.880 4.350 0.004 0.000 0.280 123 E C 0.023 176.619 176.600 -0.006 0.000 1.039 123 E CA -0.190 56.237 56.400 0.044 0.000 0.814 123 E CB 0.705 30.443 29.700 0.064 0.000 1.275 123 E HN 0.080 nan 8.360 nan 0.000 0.448 124 G N 0.350 109.110 108.800 -0.067 0.000 2.504 124 G HA2 0.558 4.520 3.960 0.004 0.000 0.288 124 G HA3 0.558 4.520 3.960 0.004 0.000 0.288 124 G C -0.726 174.000 174.900 -0.290 0.000 1.182 124 G CA 0.114 44.923 45.100 -0.485 0.000 0.894 124 G HN 0.620 nan 8.290 nan 0.000 0.521 125 S N -0.360 115.071 115.700 -0.448 0.000 2.564 125 S HA 0.681 5.153 4.470 0.004 0.000 0.274 125 S C -0.454 174.030 174.600 -0.194 0.000 1.124 125 S CA -0.915 57.225 58.200 -0.099 0.000 0.869 125 S CB 1.805 65.067 63.200 0.105 0.000 1.105 125 S HN 0.512 nan 8.310 nan 0.000 0.472 126 M N 1.946 121.561 119.600 0.026 0.000 2.314 126 M HA 0.362 4.844 4.480 0.004 0.000 0.342 126 M C -0.530 175.880 176.300 0.182 0.000 1.171 126 M CA -0.516 54.820 55.300 0.060 0.000 1.098 126 M CB 0.776 33.465 32.600 0.148 0.000 1.559 126 M HN 0.866 nan 8.290 nan 0.000 0.459 127 Y N 0.764 121.152 120.300 0.147 0.000 2.449 127 Y HA 0.267 4.819 4.550 0.003 0.000 0.254 127 Y C 0.578 176.588 175.900 0.184 0.000 1.140 127 Y CA -0.661 57.533 58.100 0.156 0.000 1.272 127 Y CB -0.086 38.487 38.460 0.188 0.000 1.114 127 Y HN 0.442 nan 8.280 nan 0.000 0.525 128 V N -3.635 116.452 119.914 0.287 0.000 3.160 128 V HA 0.721 4.843 4.120 0.004 0.000 0.310 128 V C -2.972 173.202 176.094 0.134 0.000 1.181 128 V CA -3.116 59.294 62.300 0.183 0.000 1.047 128 V CB 1.788 33.678 31.823 0.111 0.000 1.068 128 V HN -0.291 nan 8.190 nan 0.000 0.441 129 P HA 0.216 nan 4.420 nan 0.000 0.265 129 P C 0.547 177.897 177.300 0.085 0.000 1.193 129 P CA 0.239 63.389 63.100 0.083 0.000 0.765 129 P CB 0.343 32.081 31.700 0.063 0.000 0.823 130 E N 1.896 122.143 120.200 0.078 0.000 2.219 130 E HA -0.232 4.121 4.350 0.004 0.000 0.198 130 E C 1.040 177.677 176.600 0.062 0.000 0.998 130 E CA 1.292 57.735 56.400 0.070 0.000 0.818 130 E CB -0.216 29.519 29.700 0.059 0.000 0.741 130 E HN 0.632 nan 8.360 nan 0.000 0.477 131 D N 0.470 120.903 120.400 0.055 0.000 2.378 131 D HA -0.118 4.524 4.640 0.004 0.000 0.227 131 D C 1.497 177.825 176.300 0.047 0.000 1.012 131 D CA 0.347 54.373 54.000 0.044 0.000 0.905 131 D CB -0.012 40.807 40.800 0.033 0.000 0.895 131 D HN 0.143 nan 8.370 nan 0.000 0.532 132 L N -0.275 120.993 121.223 0.075 0.000 2.270 132 L HA 0.107 4.449 4.340 0.004 0.000 0.210 132 L C 2.169 179.144 176.870 0.174 0.000 1.104 132 L CA 0.382 55.279 54.840 0.095 0.000 0.804 132 L CB -0.576 41.578 42.059 0.159 0.000 0.937 132 L HN 0.083 nan 8.230 nan 0.000 0.450 133 L N 0.733 122.047 121.223 0.153 0.000 2.042 133 L HA -0.113 4.229 4.340 0.004 0.000 0.210 133 L C -0.590 176.343 176.870 0.105 0.000 1.076 133 L CA 2.156 57.079 54.840 0.139 0.000 0.749 133 L CB -1.445 40.645 42.059 0.052 0.000 0.893 133 L HN 0.155 nan 8.230 nan 0.000 0.432 134 P HA -0.072 nan 4.420 nan 0.000 0.221 134 P C 1.961 179.282 177.300 0.035 0.000 1.150 134 P CA 1.032 64.154 63.100 0.038 0.000 0.800 134 P CB 0.034 31.747 31.700 0.021 0.000 0.787 135 V N -1.794 118.132 119.914 0.021 0.000 2.358 135 V HA -0.237 3.885 4.120 0.004 0.000 0.246 135 V C 2.106 178.179 176.094 -0.035 0.000 1.047 135 V CA 1.654 63.932 62.300 -0.037 0.000 1.035 135 V CB -1.429 30.333 31.823 -0.102 0.000 0.658 135 V HN 0.074 nan 8.190 nan 0.000 0.452 136 Y N 0.655 120.957 120.300 0.003 0.000 2.242 136 Y HA -0.184 4.368 4.550 0.003 0.000 0.291 136 Y C 2.561 178.456 175.900 -0.008 0.000 1.137 136 Y CA 1.682 59.783 58.100 0.002 0.000 1.181 136 Y CB -0.075 38.378 38.460 -0.011 0.000 0.989 136 Y HN 0.179 nan 8.280 nan 0.000 0.527 137 K N -0.006 120.482 120.400 0.147 0.000 2.007 137 K HA -0.149 4.173 4.320 0.004 0.000 0.206 137 K C 1.788 178.416 176.600 0.047 0.000 1.047 137 K CA 1.800 58.130 56.287 0.070 0.000 0.937 137 K CB -0.129 32.392 32.500 0.035 0.000 0.718 137 K HN 0.389 nan 8.250 nan 0.000 0.438 138 E N 0.168 120.388 120.200 0.034 0.000 2.190 138 E HA -0.047 4.305 4.350 0.004 0.000 0.191 138 E C 1.644 178.254 176.600 0.017 0.000 0.978 138 E CA 0.636 57.048 56.400 0.019 0.000 0.839 138 E CB 0.325 30.031 29.700 0.009 0.000 0.787 138 E HN 0.076 nan 8.360 nan 0.000 0.473 139 K N 0.187 120.593 120.400 0.011 0.000 2.306 139 K HA 0.115 4.437 4.320 0.004 0.000 0.200 139 K C 2.149 178.767 176.600 0.029 0.000 1.083 139 K CA 0.382 56.670 56.287 0.002 0.000 0.959 139 K CB -0.160 32.320 32.500 -0.033 0.000 0.994 139 K HN -0.023 nan 8.250 nan 0.000 0.492 140 V N 1.154 121.091 119.914 0.038 0.000 2.283 140 V HA -0.103 4.019 4.120 0.004 0.000 0.239 140 V C 2.419 178.605 176.094 0.153 0.000 1.035 140 V CA 1.101 63.470 62.300 0.116 0.000 1.018 140 V CB -0.604 31.256 31.823 0.062 0.000 0.658 140 V HN -0.137 nan 8.190 nan 0.000 0.459 141 V N 1.201 121.197 119.914 0.136 0.000 2.380 141 V HA -0.166 3.956 4.120 0.004 0.000 0.251 141 V C 0.029 176.158 176.094 0.059 0.000 1.063 141 V CA 2.578 64.924 62.300 0.077 0.000 1.055 141 V CB -1.807 30.053 31.823 0.061 0.000 0.657 141 V HN 0.501 nan 8.190 nan 0.000 0.455 142 P HA -0.094 nan 4.420 nan 0.000 0.222 142 P C 1.685 179.031 177.300 0.076 0.000 1.147 142 P CA 1.315 64.449 63.100 0.057 0.000 0.790 142 P CB 0.004 31.730 31.700 0.043 0.000 0.780 143 L N -1.764 119.531 121.223 0.119 0.000 2.529 143 L HA 0.171 4.513 4.340 0.004 0.000 0.223 143 L C 1.251 178.271 176.870 0.251 0.000 1.113 143 L CA -0.285 54.660 54.840 0.174 0.000 0.861 143 L CB -0.408 41.773 42.059 0.203 0.000 1.012 143 L HN -0.146 nan 8.230 nan 0.000 0.461 144 A N -0.177 122.720 122.820 0.129 0.000 2.407 144 A HA 0.100 4.422 4.320 0.004 0.000 0.248 144 A C 0.380 177.962 177.584 -0.004 0.000 1.082 144 A CA -0.160 51.832 52.037 -0.076 0.000 0.785 144 A CB 0.297 19.143 19.000 -0.257 0.000 1.020 144 A HN 0.168 nan 8.150 nan 0.000 0.489 145 D N 0.464 120.860 120.400 -0.007 0.000 2.431 145 D HA 0.205 4.847 4.640 0.004 0.000 0.227 145 D C -0.080 176.246 176.300 0.045 0.000 1.030 145 D CA 1.034 55.063 54.000 0.048 0.000 0.897 145 D CB 0.427 41.275 40.800 0.080 0.000 1.058 145 D HN 0.522 nan 8.370 nan 0.000 0.500 146 I N 2.242 122.816 120.570 0.007 0.000 2.512 146 I HA 0.328 4.500 4.170 0.004 0.000 0.287 146 I C -0.615 175.482 176.117 -0.034 0.000 1.069 146 I CA -0.877 60.440 61.300 0.027 0.000 1.056 146 I CB 2.428 40.475 38.000 0.079 0.000 1.229 146 I HN -0.165 nan 8.210 nan 0.000 0.429 147 I N 2.272 122.826 120.570 -0.027 0.000 2.646 147 I HA 0.681 4.853 4.170 0.004 0.000 0.299 147 I C 0.104 176.215 176.117 -0.010 0.000 1.036 147 I CA -0.416 60.854 61.300 -0.051 0.000 1.074 147 I CB 2.436 40.384 38.000 -0.085 0.000 1.258 147 I HN 0.585 nan 8.210 nan 0.000 0.430 148 T N 1.317 115.866 114.554 -0.007 0.000 3.532 148 T HA 0.474 4.826 4.350 0.004 0.000 0.241 148 T C -2.481 172.178 174.700 -0.068 0.000 1.238 148 T CA -1.506 60.599 62.100 0.008 0.000 1.405 148 T CB -0.074 68.865 68.868 0.118 0.000 0.971 148 T HN 0.539 nan 8.240 nan 0.000 0.640 149 P HA 0.252 nan 4.420 nan 0.000 0.276 149 P C -0.375 176.846 177.300 -0.132 0.000 1.244 149 P CA -0.334 62.691 63.100 -0.124 0.000 0.801 149 P CB 0.919 32.532 31.700 -0.144 0.000 1.006 150 N N 0.437 119.062 118.700 -0.124 0.000 2.405 150 N HA 0.049 4.791 4.740 0.004 0.000 0.269 150 N C 1.290 176.735 175.510 -0.109 0.000 1.249 150 N CA -0.508 52.466 53.050 -0.127 0.000 0.974 150 N CB -0.245 38.168 38.487 -0.123 0.000 1.204 150 N HN 0.467 nan 8.380 nan 0.000 0.565 151 Q N -1.031 118.710 119.800 -0.099 0.000 2.045 151 Q HA -0.228 4.114 4.340 0.004 0.000 0.206 151 Q C 1.559 177.505 176.000 -0.091 0.000 0.991 151 Q CA 1.646 57.392 55.803 -0.094 0.000 0.851 151 Q CB -0.302 28.386 28.738 -0.083 0.000 0.911 151 Q HN 0.652 nan 8.270 nan 0.000 0.418 152 F N 1.515 121.344 119.950 -0.202 0.000 2.065 152 F HA -0.247 4.282 4.527 0.003 0.000 0.298 152 F C 1.792 177.478 175.800 -0.189 0.000 1.112 152 F CA 2.332 60.208 58.000 -0.206 0.000 1.212 152 F CB -0.177 38.666 39.000 -0.262 0.000 0.975 152 F HN 0.194 nan 8.300 nan 0.000 0.476 153 E N 0.168 120.240 120.200 -0.212 0.000 2.106 153 E HA -0.150 4.202 4.350 0.004 0.000 0.192 153 E C 2.352 178.787 176.600 -0.275 0.000 0.984 153 E CA 0.935 57.165 56.400 -0.283 0.000 0.806 153 E CB -0.473 29.120 29.700 -0.179 0.000 0.750 153 E HN 0.512 nan 8.360 nan 0.000 0.458 154 A N 1.541 124.232 122.820 -0.215 0.000 1.930 154 A HA -0.230 4.092 4.320 0.004 0.000 0.217 154 A C 1.938 179.397 177.584 -0.208 0.000 1.175 154 A CA 1.364 53.288 52.037 -0.188 0.000 0.627 154 A CB -0.314 18.594 19.000 -0.152 0.000 0.815 154 A HN 0.153 nan 8.150 nan 0.000 0.443 155 E N -0.153 119.895 120.200 -0.254 0.000 2.047 155 E HA -0.128 4.224 4.350 0.004 0.000 0.191 155 E C 1.982 178.405 176.600 -0.296 0.000 0.987 155 E CA 1.101 57.342 56.400 -0.264 0.000 0.799 155 E CB -0.270 29.255 29.700 -0.291 0.000 0.752 155 E HN 0.601 nan 8.360 nan 0.000 0.449 156 L N 0.614 121.583 121.223 -0.423 0.000 2.017 156 L HA -0.218 4.124 4.340 0.004 0.000 0.208 156 L C 2.496 179.232 176.870 -0.223 0.000 1.073 156 L CA 1.049 55.671 54.840 -0.364 0.000 0.745 156 L CB -0.412 41.367 42.059 -0.467 0.000 0.894 156 L HN 0.191 nan 8.230 nan 0.000 0.432 157 L N -0.584 120.513 121.223 -0.210 0.000 2.093 157 L HA -0.170 4.172 4.340 0.004 0.000 0.208 157 L C 2.768 179.574 176.870 -0.106 0.000 1.085 157 L CA 1.522 56.279 54.840 -0.138 0.000 0.755 157 L CB -0.533 41.443 42.059 -0.138 0.000 0.904 157 L HN 0.365 nan 8.230 nan 0.000 0.435 158 S N -0.915 114.712 115.700 -0.121 0.000 2.458 158 S HA 0.110 4.582 4.470 0.004 0.000 0.223 158 S C 1.667 176.216 174.600 -0.085 0.000 1.019 158 S CA 0.443 58.587 58.200 -0.093 0.000 0.937 158 S CB 0.217 63.359 63.200 -0.096 0.000 0.788 158 S HN 0.495 nan 8.310 nan 0.000 0.511 159 G N 1.281 110.017 108.800 -0.108 0.000 2.143 159 G HA2 -0.216 3.746 3.960 0.004 0.000 0.248 159 G HA3 -0.216 3.746 3.960 0.004 0.000 0.248 159 G C 0.013 174.865 174.900 -0.081 0.000 0.991 159 G CA 0.067 45.112 45.100 -0.091 0.000 0.689 159 G HN 0.558 nan 8.290 nan 0.000 0.522 160 R N -0.302 120.142 120.500 -0.095 0.000 2.750 160 R HA 0.537 4.879 4.340 0.004 0.000 0.281 160 R C -0.252 175.976 176.300 -0.120 0.000 0.972 160 R CA -0.891 55.160 56.100 -0.081 0.000 0.912 160 R CB 1.821 32.080 30.300 -0.068 0.000 1.187 160 R HN 0.191 nan 8.270 nan 0.000 0.464 161 K N 2.553 122.878 120.400 -0.124 0.000 2.110 161 K HA 0.433 4.755 4.320 0.004 0.000 0.263 161 K C -0.589 175.816 176.600 -0.326 0.000 0.975 161 K CA -0.471 55.683 56.287 -0.222 0.000 0.895 161 K CB 0.947 33.332 32.500 -0.192 0.000 1.060 161 K HN 0.472 nan 8.250 nan 0.000 0.448 162 I N 3.934 124.263 120.570 -0.401 0.000 2.362 162 I HA 0.190 4.362 4.170 0.004 0.000 0.289 162 I C -0.207 175.642 176.117 -0.446 0.000 0.994 162 I CA -0.500 60.604 61.300 -0.327 0.000 1.158 162 I CB 1.280 39.170 38.000 -0.183 0.000 1.315 162 I HN 0.795 nan 8.210 nan 0.000 0.451 163 H N 2.462 121.519 119.070 -0.021 0.000 2.986 163 H HA 0.227 4.785 4.556 0.004 0.000 0.267 163 H C 0.128 175.447 175.328 -0.014 0.000 1.072 163 H CA -0.158 55.881 56.048 -0.016 0.000 1.202 163 H CB 0.695 30.449 29.762 -0.012 0.000 1.535 163 H HN 0.596 nan 8.280 nan 0.000 0.522 164 S N -1.153 114.585 115.700 0.063 0.000 2.625 164 S HA 0.087 4.559 4.470 0.004 0.000 0.271 164 S C 0.699 175.303 174.600 0.007 0.000 1.161 164 S CA -0.930 57.292 58.200 0.038 0.000 0.820 164 S CB 2.500 65.728 63.200 0.046 0.000 1.137 164 S HN 0.220 nan 8.310 nan 0.000 0.470 165 Q N 1.034 120.837 119.800 0.005 0.000 2.061 165 Q HA -0.238 4.104 4.340 0.004 0.000 0.204 165 Q C 1.814 177.812 176.000 -0.002 0.000 0.984 165 Q CA 2.427 58.228 55.803 -0.003 0.000 0.846 165 Q CB -0.453 28.285 28.738 -0.001 0.000 0.902 165 Q HN 0.910 nan 8.270 nan 0.000 0.421 166 E N -0.044 120.158 120.200 0.004 0.000 2.118 166 E HA -0.254 4.098 4.350 0.004 0.000 0.195 166 E C 1.809 178.410 176.600 0.002 0.000 0.992 166 E CA 1.502 57.905 56.400 0.005 0.000 0.804 166 E CB -0.259 29.446 29.700 0.008 0.000 0.741 166 E HN 0.501 nan 8.360 nan 0.000 0.458 167 E N 0.237 120.439 120.200 0.003 0.000 2.208 167 E HA -0.089 4.263 4.350 0.004 0.000 0.193 167 E C 1.996 178.579 176.600 -0.029 0.000 0.988 167 E CA 0.726 57.123 56.400 -0.006 0.000 0.828 167 E CB -0.060 29.645 29.700 0.007 0.000 0.763 167 E HN 0.445 nan 8.360 nan 0.000 0.478 168 A N 0.876 123.677 122.820 -0.032 0.000 1.873 168 A HA -0.147 4.175 4.320 0.004 0.000 0.215 168 A C 2.103 179.666 177.584 -0.035 0.000 1.186 168 A CA 0.896 52.905 52.037 -0.046 0.000 0.616 168 A CB -0.597 18.378 19.000 -0.041 0.000 0.823 168 A HN 0.225 nan 8.150 nan 0.000 0.442 169 L N -0.792 120.422 121.223 -0.016 0.000 2.079 169 L HA -0.194 4.149 4.340 0.004 0.000 0.210 169 L C 2.807 179.679 176.870 0.002 0.000 1.081 169 L CA 1.720 56.559 54.840 -0.001 0.000 0.752 169 L CB -0.536 41.529 42.059 0.011 0.000 0.896 169 L HN 0.493 nan 8.230 nan 0.000 0.433 170 R N 0.254 120.751 120.500 -0.004 0.000 2.092 170 R HA -0.125 4.218 4.340 0.004 0.000 0.231 170 R C 2.166 178.455 176.300 -0.017 0.000 1.119 170 R CA 1.366 57.464 56.100 -0.002 0.000 0.970 170 R CB -0.176 30.122 30.300 -0.004 0.000 0.864 170 R HN 0.175 nan 8.270 nan 0.000 0.440 171 V N 1.617 121.508 119.914 -0.039 0.000 2.343 171 V HA -0.270 3.852 4.120 0.004 0.000 0.247 171 V C 2.526 178.574 176.094 -0.077 0.000 1.051 171 V CA 1.964 64.226 62.300 -0.063 0.000 1.036 171 V CB -0.365 31.407 31.823 -0.086 0.000 0.654 171 V HN 0.377 nan 8.190 nan 0.000 0.451 172 M N -0.452 119.100 119.600 -0.080 0.000 2.149 172 M HA -0.215 4.268 4.480 0.004 0.000 0.261 172 M C 1.922 178.150 176.300 -0.121 0.000 1.064 172 M CA 1.856 57.069 55.300 -0.144 0.000 1.102 172 M CB -0.729 31.807 32.600 -0.107 0.000 1.369 172 M HN 0.364 nan 8.290 nan 0.000 0.408 173 D N 0.352 120.769 120.400 0.028 0.000 2.144 173 D HA -0.111 4.531 4.640 0.004 0.000 0.200 173 D C 1.956 178.297 176.300 0.067 0.000 0.978 173 D CA 1.331 55.405 54.000 0.124 0.000 0.833 173 D CB -0.248 40.607 40.800 0.092 0.000 0.961 173 D HN 0.432 nan 8.370 nan 0.000 0.470 174 M N 0.079 119.682 119.600 0.005 0.000 2.117 174 M HA -0.102 4.380 4.480 0.004 0.000 0.262 174 M C 2.348 178.639 176.300 -0.015 0.000 1.065 174 M CA 1.019 56.316 55.300 -0.005 0.000 1.114 174 M CB -0.236 32.349 32.600 -0.026 0.000 1.361 174 M HN -0.022 nan 8.290 nan 0.000 0.408 175 L N -0.855 120.329 121.223 -0.065 0.000 1.994 175 L HA -0.253 4.089 4.340 0.004 0.000 0.208 175 L C 2.748 179.584 176.870 -0.057 0.000 1.071 175 L CA 1.193 55.974 54.840 -0.097 0.000 0.745 175 L CB -1.105 40.849 42.059 -0.176 0.000 0.892 175 L HN 0.363 nan 8.230 nan 0.000 0.431 176 H N -0.136 118.929 119.070 -0.009 0.000 2.319 176 H HA -0.167 4.393 4.556 0.005 0.000 0.297 176 H C 2.602 177.930 175.328 -0.000 0.000 1.097 176 H CA 1.919 57.966 56.048 -0.002 0.000 1.285 176 H CB -0.485 29.278 29.762 0.001 0.000 1.368 176 H HN 0.440 nan 8.280 nan 0.000 0.495 177 S N 0.287 116.062 115.700 0.127 0.000 2.419 177 S HA -0.136 4.336 4.470 0.004 0.000 0.233 177 S C 2.188 176.816 174.600 0.046 0.000 1.016 177 S CA 1.066 59.307 58.200 0.068 0.000 0.974 177 S CB -0.421 62.806 63.200 0.045 0.000 0.786 177 S HN 0.288 nan 8.310 nan 0.000 0.492 178 M N 0.867 120.488 119.600 0.035 0.000 2.374 178 M HA 0.157 4.639 4.480 0.004 0.000 0.264 178 M C 1.944 178.264 176.300 0.034 0.000 1.067 178 M CA 1.240 56.554 55.300 0.024 0.000 1.103 178 M CB -0.145 32.459 32.600 0.008 0.000 1.402 178 M HN 0.718 nan 8.290 nan 0.000 0.444 179 G N -0.845 107.985 108.800 0.049 0.000 4.386 179 G HA2 -0.052 3.910 3.960 0.004 0.000 0.185 179 G HA3 -0.052 3.910 3.960 0.004 0.000 0.185 179 G C -2.418 172.526 174.900 0.073 0.000 1.725 179 G CA -0.733 44.400 45.100 0.055 0.000 0.941 179 G HN 0.222 nan 8.290 nan 0.000 0.315 180 P HA 0.221 nan 4.420 nan 0.000 0.261 180 P C -0.469 176.952 177.300 0.202 0.000 1.183 180 P CA 0.474 63.623 63.100 0.081 0.000 0.761 180 P CB 0.991 32.700 31.700 0.015 0.000 0.785 181 D N 1.084 121.582 120.400 0.163 0.000 2.277 181 D HA -0.018 4.624 4.640 0.004 0.000 0.208 181 D C 0.245 176.693 176.300 0.247 0.000 0.962 181 D CA 1.391 55.492 54.000 0.169 0.000 0.865 181 D CB 0.165 41.009 40.800 0.074 0.000 0.939 181 D HN 0.346 nan 8.370 nan 0.000 0.510 182 T N 0.244 114.925 114.554 0.213 0.000 2.812 182 T HA 0.515 4.867 4.350 0.004 0.000 0.282 182 T C -0.383 174.378 174.700 0.101 0.000 0.990 182 T CA -0.614 61.607 62.100 0.201 0.000 0.960 182 T CB 2.644 71.595 68.868 0.138 0.000 0.948 182 T HN -0.355 nan 8.240 nan 0.000 0.438 183 V N 3.741 123.683 119.914 0.047 0.000 2.531 183 V HA 0.592 4.714 4.120 0.004 0.000 0.301 183 V C -0.549 175.535 176.094 -0.016 0.000 1.034 183 V CA -0.744 61.502 62.300 -0.090 0.000 0.865 183 V CB 1.952 33.556 31.823 -0.365 0.000 0.995 183 V HN 0.709 nan 8.190 nan 0.000 0.424 184 V N 6.047 125.967 119.914 0.010 0.000 2.483 184 V HA 0.462 4.584 4.120 0.004 0.000 0.297 184 V C -0.135 175.943 176.094 -0.026 0.000 1.027 184 V CA -0.370 61.956 62.300 0.043 0.000 0.855 184 V CB 2.056 33.983 31.823 0.172 0.000 0.995 184 V HN 0.713 nan 8.190 nan 0.000 0.424 185 I N 4.992 125.532 120.570 -0.051 0.000 2.256 185 I HA 0.092 4.264 4.170 0.004 0.000 0.294 185 I C 1.855 177.903 176.117 -0.115 0.000 1.127 185 I CA 0.075 61.320 61.300 -0.091 0.000 1.247 185 I CB 1.263 39.213 38.000 -0.083 0.000 1.460 185 I HN 0.834 nan 8.210 nan 0.000 0.511 186 T N 1.039 115.475 114.554 -0.198 0.000 2.996 186 T HA -0.097 4.255 4.350 0.004 0.000 0.271 186 T C 0.646 175.176 174.700 -0.285 0.000 1.126 186 T CA 0.789 62.660 62.100 -0.382 0.000 1.103 186 T CB -0.002 68.487 68.868 -0.632 0.000 0.870 186 T HN 0.541 nan 8.240 nan 0.000 0.528 187 S N -0.472 115.119 115.700 -0.182 0.000 2.604 187 S HA 0.494 4.966 4.470 0.004 0.000 0.296 187 S C -1.113 173.420 174.600 -0.111 0.000 1.097 187 S CA -0.194 57.922 58.200 -0.139 0.000 0.883 187 S CB 0.932 64.036 63.200 -0.160 0.000 1.081 187 S HN 1.092 nan 8.310 nan 0.000 0.448 188 S N 2.375 118.026 115.700 -0.082 0.000 2.596 188 S HA 0.586 5.058 4.470 0.004 0.000 0.270 188 S C -1.017 173.551 174.600 -0.053 0.000 1.155 188 S CA -0.626 57.531 58.200 -0.072 0.000 0.827 188 S CB 1.780 64.943 63.200 -0.061 0.000 1.130 188 S HN 0.532 nan 8.310 nan 0.000 0.467 189 D N 0.844 121.214 120.400 -0.050 0.000 2.434 189 D HA 0.326 4.968 4.640 0.004 0.000 0.232 189 D C -0.082 176.212 176.300 -0.010 0.000 1.166 189 D CA 0.046 54.028 54.000 -0.031 0.000 0.830 189 D CB -0.351 40.428 40.800 -0.035 0.000 0.960 189 D HN 0.455 nan 8.370 nan 0.000 0.497 190 L N 1.811 123.029 121.223 -0.009 0.000 2.395 190 L HA 0.296 4.638 4.340 0.004 0.000 0.269 190 L C -1.708 175.171 176.870 0.014 0.000 1.133 190 L CA -1.652 53.190 54.840 0.002 0.000 0.812 190 L CB 0.593 42.649 42.059 -0.005 0.000 1.125 190 L HN -0.100 nan 8.230 nan 0.000 0.452 191 P HA -0.000 nan 4.420 nan 0.000 0.268 191 P C -0.820 176.490 177.300 0.016 0.000 1.205 191 P CA -0.123 62.989 63.100 0.020 0.000 0.771 191 P CB 1.214 32.923 31.700 0.015 0.000 0.858 192 S N 2.714 118.428 115.700 0.023 0.000 2.502 192 S HA 0.438 4.910 4.470 0.004 0.000 0.304 192 S C -1.608 172.973 174.600 -0.031 0.000 1.097 192 S CA -1.831 56.369 58.200 0.001 0.000 1.045 192 S CB 1.082 64.305 63.200 0.038 0.000 1.019 192 S HN 0.274 nan 8.310 nan 0.000 0.481 193 P HA -0.033 nan 4.420 nan 0.000 0.239 193 P C 0.394 177.628 177.300 -0.110 0.000 1.184 193 P CA 0.725 63.785 63.100 -0.068 0.000 0.760 193 P CB 0.165 31.824 31.700 -0.067 0.000 0.884 194 Q N -0.383 119.301 119.800 -0.192 0.000 2.319 194 Q HA 0.336 4.679 4.340 0.004 0.000 0.202 194 Q C 0.766 176.684 176.000 -0.138 0.000 0.896 194 Q CA 0.278 55.879 55.803 -0.336 0.000 0.942 194 Q CB 0.593 28.806 28.738 -0.875 0.000 1.083 194 Q HN 0.250 nan 8.270 nan 0.000 0.510 195 G N 0.007 108.815 108.800 0.013 0.000 2.423 195 G HA2 -0.183 3.779 3.960 0.004 0.000 0.684 195 G HA3 -0.183 3.779 3.960 0.004 0.000 0.684 195 G C -0.076 174.931 174.900 0.177 0.000 1.309 195 G CA -0.331 44.843 45.100 0.124 0.000 0.950 195 G HN -0.038 nan 8.290 nan 0.000 0.587 196 S N -0.248 115.529 115.700 0.127 0.000 2.522 196 S HA -0.010 4.462 4.470 0.004 0.000 0.227 196 S C 1.985 176.638 174.600 0.088 0.000 0.986 196 S CA 1.077 59.333 58.200 0.094 0.000 0.929 196 S CB -0.291 62.941 63.200 0.054 0.000 0.769 196 S HN 0.519 nan 8.310 nan 0.000 0.529 197 N N 0.481 119.248 118.700 0.111 0.000 2.550 197 N HA 0.004 4.746 4.740 0.004 0.000 0.186 197 N C -0.659 174.701 175.510 -0.249 0.000 1.110 197 N CA 0.595 53.606 53.050 -0.065 0.000 0.912 197 N CB 0.040 38.453 38.487 -0.122 0.000 0.968 197 N HN 0.428 nan 8.380 nan 0.000 0.448 198 Y N 0.497 120.801 120.300 0.006 0.000 2.446 198 Y HA 0.428 4.980 4.550 0.003 0.000 0.338 198 Y C 0.278 176.175 175.900 -0.004 0.000 1.055 198 Y CA -1.423 56.679 58.100 0.003 0.000 1.101 198 Y CB 1.136 39.597 38.460 0.000 0.000 1.221 198 Y HN -0.176 nan 8.280 nan 0.000 0.460 199 L N 1.458 122.754 121.223 0.122 0.000 2.334 199 L HA 0.716 5.058 4.340 0.004 0.000 0.273 199 L C -1.134 175.776 176.870 0.066 0.000 1.013 199 L CA -0.977 53.898 54.840 0.057 0.000 0.816 199 L CB 0.886 42.946 42.059 0.002 0.000 1.278 199 L HN 0.279 nan 8.230 nan 0.000 0.431 200 I N 2.978 123.565 120.570 0.029 0.000 2.385 200 I HA 0.453 4.625 4.170 0.004 0.000 0.294 200 I C -0.075 176.039 176.117 -0.004 0.000 0.988 200 I CA -0.565 60.746 61.300 0.018 0.000 1.265 200 I CB 1.468 39.471 38.000 0.005 0.000 1.388 200 I HN 0.430 nan 8.210 nan 0.000 0.480 201 V N 7.473 127.392 119.914 0.008 0.000 2.495 201 V HA 0.490 4.612 4.120 0.004 0.000 0.298 201 V C -0.019 176.084 176.094 0.015 0.000 1.031 201 V CA -0.600 61.702 62.300 0.002 0.000 0.871 201 V CB 2.268 34.115 31.823 0.040 0.000 0.988 201 V HN 0.451 nan 8.190 nan 0.000 0.432 202 L N 4.157 125.383 121.223 0.004 0.000 2.365 202 L HA 0.883 5.225 4.340 0.004 0.000 0.273 202 L C 0.368 177.256 176.870 0.030 0.000 1.000 202 L CA -0.341 54.507 54.840 0.012 0.000 0.819 202 L CB 2.149 44.204 42.059 -0.006 0.000 1.284 202 L HN 0.754 nan 8.230 nan 0.000 0.418 203 G N 0.526 109.355 108.800 0.048 0.000 2.617 203 G HA2 0.576 4.538 3.960 0.004 0.000 0.306 203 G HA3 0.576 4.538 3.960 0.004 0.000 0.306 203 G C -1.571 173.376 174.900 0.077 0.000 1.360 203 G CA -0.363 44.779 45.100 0.070 0.000 0.983 203 G HN 0.410 nan 8.290 nan 0.000 0.496 204 S N 0.606 116.370 115.700 0.106 0.000 2.548 204 S HA 0.682 5.154 4.470 0.004 0.000 0.276 204 S C -1.034 173.715 174.600 0.247 0.000 1.129 204 S CA -0.639 57.668 58.200 0.177 0.000 0.931 204 S CB 1.959 65.313 63.200 0.256 0.000 1.068 204 S HN 0.768 nan 8.310 nan 0.000 0.480 205 Q N 3.094 122.988 119.800 0.156 0.000 2.305 205 Q HA 0.508 4.850 4.340 0.004 0.000 0.271 205 Q C -1.408 174.572 176.000 -0.033 0.000 1.046 205 Q CA -0.703 55.162 55.803 0.104 0.000 0.798 205 Q CB 1.403 30.196 28.738 0.091 0.000 1.286 205 Q HN 0.746 nan 8.270 nan 0.000 0.435 206 R N 3.025 123.453 120.500 -0.120 0.000 2.460 206 R HA 0.650 4.992 4.340 0.004 0.000 0.303 206 R C -0.585 175.679 176.300 -0.059 0.000 0.968 206 R CA -0.643 55.364 56.100 -0.154 0.000 0.889 206 R CB 1.742 31.865 30.300 -0.295 0.000 1.123 206 R HN 0.696 nan 8.270 nan 0.000 0.455 207 R N 0.956 121.433 120.500 -0.040 0.000 2.716 207 R HA 0.415 4.757 4.340 0.004 0.000 0.271 207 R C -1.291 175.001 176.300 -0.013 0.000 1.028 207 R CA -1.126 54.967 56.100 -0.013 0.000 0.883 207 R CB 1.583 31.888 30.300 0.008 0.000 1.250 207 R HN 0.472 nan 8.270 nan 0.000 0.465 208 R N 1.687 122.184 120.500 -0.005 0.000 2.265 208 R HA 0.215 4.558 4.340 0.004 0.000 0.319 208 R C -0.313 175.987 176.300 0.000 0.000 1.006 208 R CA -0.425 55.672 56.100 -0.004 0.000 0.880 208 R CB 0.837 31.136 30.300 -0.003 0.000 1.077 208 R HN 0.887 nan 8.270 nan 0.000 0.454 209 N N 3.787 122.487 118.700 -0.001 0.000 2.379 209 N HA 0.196 4.938 4.740 0.004 0.000 0.260 209 N C -1.947 173.565 175.510 0.003 0.000 1.254 209 N CA -1.435 51.616 53.050 0.003 0.000 0.958 209 N CB 0.920 39.408 38.487 0.002 0.000 1.208 209 N HN 0.205 nan 8.380 nan 0.000 0.532 210 P HA -0.217 nan 4.420 nan 0.000 0.216 210 P C 1.054 178.355 177.300 0.002 0.000 1.154 210 P CA 1.914 65.016 63.100 0.003 0.000 0.865 210 P CB -0.135 31.568 31.700 0.004 0.000 0.789 211 A N -1.478 121.343 122.820 0.001 0.000 2.172 211 A HA 0.238 4.560 4.320 0.004 0.000 0.216 211 A C 1.810 179.394 177.584 -0.001 0.000 1.154 211 A CA 1.422 53.459 52.037 0.000 0.000 0.701 211 A CB -1.304 17.696 19.000 -0.000 0.000 0.789 211 A HN 0.304 nan 8.150 nan 0.000 0.465 212 G N -1.822 106.978 108.800 -0.001 0.000 2.176 212 G HA2 -0.189 3.773 3.960 0.004 0.000 0.232 212 G HA3 -0.189 3.773 3.960 0.004 0.000 0.232 212 G C 0.310 175.208 174.900 -0.003 0.000 0.986 212 G CA 0.253 45.352 45.100 -0.002 0.000 0.643 212 G HN 0.621 nan 8.290 nan 0.000 0.522 213 S N -0.119 115.579 115.700 -0.004 0.000 2.545 213 S HA 0.509 4.981 4.470 0.004 0.000 0.275 213 S C 0.613 175.208 174.600 -0.009 0.000 1.299 213 S CA -0.320 57.877 58.200 -0.006 0.000 1.048 213 S CB 1.975 65.171 63.200 -0.006 0.000 0.938 213 S HN 0.577 nan 8.310 nan 0.000 0.496 214 V N 5.300 125.206 119.914 -0.013 0.000 2.408 214 V HA 0.317 4.439 4.120 0.004 0.000 0.267 214 V C 0.331 176.409 176.094 -0.026 0.000 1.047 214 V CA -0.228 62.059 62.300 -0.021 0.000 0.937 214 V CB 0.407 32.215 31.823 -0.025 0.000 0.999 214 V HN 0.703 nan 8.190 nan 0.000 0.472 215 V N 3.302 123.200 119.914 -0.027 0.000 3.113 215 V HA 0.765 4.888 4.120 0.004 0.000 0.316 215 V C -0.519 175.550 176.094 -0.042 0.000 1.125 215 V CA -1.032 61.251 62.300 -0.028 0.000 1.026 215 V CB 2.264 34.078 31.823 -0.015 0.000 1.080 215 V HN 0.783 nan 8.190 nan 0.000 0.444 216 M N 1.818 121.396 119.600 -0.036 0.000 2.267 216 M HA 0.567 5.049 4.480 0.004 0.000 0.289 216 M C -1.122 175.172 176.300 -0.010 0.000 1.043 216 M CA -0.288 54.987 55.300 -0.042 0.000 0.928 216 M CB 1.893 34.456 32.600 -0.061 0.000 1.613 216 M HN 1.054 nan 8.290 nan 0.000 0.450 217 E N 4.477 124.680 120.200 0.006 0.000 2.166 217 E HA 0.529 4.881 4.350 0.004 0.000 0.275 217 E C -1.397 175.226 176.600 0.039 0.000 0.941 217 E CA -0.527 55.885 56.400 0.020 0.000 0.784 217 E CB 1.531 31.245 29.700 0.024 0.000 1.115 217 E HN 0.720 nan 8.360 nan 0.000 0.399 218 R N 3.388 123.909 120.500 0.035 0.000 2.621 218 R HA 0.494 4.836 4.340 0.004 0.000 0.292 218 R C -0.744 175.574 176.300 0.031 0.000 0.969 218 R CA -0.706 55.420 56.100 0.043 0.000 0.887 218 R CB 1.290 31.614 30.300 0.041 0.000 1.180 218 R HN 0.502 nan 8.270 nan 0.000 0.450 219 I N -2.135 118.456 120.570 0.035 0.000 3.145 219 I HA 0.660 4.832 4.170 0.004 0.000 0.313 219 I C -0.873 175.259 176.117 0.024 0.000 1.122 219 I CA -0.993 60.322 61.300 0.025 0.000 0.987 219 I CB 2.108 40.124 38.000 0.027 0.000 1.236 219 I HN 0.489 nan 8.210 nan 0.000 0.453 220 R N 3.290 123.800 120.500 0.016 0.000 2.651 220 R HA 0.787 5.130 4.340 0.004 0.000 0.278 220 R C -2.025 174.283 176.300 0.013 0.000 1.010 220 R CA -0.773 55.336 56.100 0.014 0.000 0.896 220 R CB 1.949 32.251 30.300 0.004 0.000 1.211 220 R HN 0.908 nan 8.270 nan 0.000 0.456 221 M N 2.583 122.196 119.600 0.022 0.000 2.393 221 M HA 0.299 4.781 4.480 0.004 0.000 0.299 221 M C -1.575 174.745 176.300 0.034 0.000 1.103 221 M CA -0.690 54.626 55.300 0.025 0.000 0.910 221 M CB 2.553 35.179 32.600 0.044 0.000 1.659 221 M HN 0.503 nan 8.290 nan 0.000 0.445 222 D N 3.522 123.941 120.400 0.030 0.000 2.427 222 D HA 0.518 5.160 4.640 0.004 0.000 0.226 222 D C -0.979 175.436 176.300 0.192 0.000 1.076 222 D CA -0.018 54.022 54.000 0.065 0.000 0.849 222 D CB 1.032 41.803 40.800 -0.048 0.000 1.052 222 D HN 0.334 nan 8.370 nan 0.000 0.515 223 I N 1.508 122.223 120.570 0.241 0.000 2.412 223 I HA 0.325 4.497 4.170 0.004 0.000 0.296 223 I C 0.527 176.732 176.117 0.146 0.000 0.987 223 I CA -1.000 60.429 61.300 0.215 0.000 1.180 223 I CB 1.556 39.615 38.000 0.098 0.000 1.340 223 I HN 0.109 nan 8.210 nan 0.000 0.455 224 R N 5.308 125.774 120.500 -0.056 0.000 2.491 224 R HA 0.196 4.538 4.340 0.004 0.000 0.283 224 R C -0.444 175.720 176.300 -0.226 0.000 1.072 224 R CA -0.329 55.474 56.100 -0.495 0.000 1.048 224 R CB 0.593 30.599 30.300 -0.490 0.000 0.983 224 R HN 0.514 nan 8.270 nan 0.000 0.450 225 K N 2.049 122.303 120.400 -0.244 0.000 2.295 225 K HA 0.126 4.448 4.320 0.004 0.000 0.270 225 K C -0.536 176.029 176.600 -0.057 0.000 1.011 225 K CA -0.330 55.897 56.287 -0.101 0.000 0.953 225 K CB 1.459 33.911 32.500 -0.081 0.000 0.956 225 K HN 0.266 nan 8.250 nan 0.000 0.477 226 V N 2.041 121.968 119.914 0.023 0.000 2.435 226 V HA 0.096 4.218 4.120 0.004 0.000 0.290 226 V C -0.751 175.388 176.094 0.075 0.000 1.030 226 V CA -0.546 61.804 62.300 0.082 0.000 0.881 226 V CB 1.504 33.460 31.823 0.222 0.000 0.983 226 V HN 0.741 nan 8.190 nan 0.000 0.445 227 D N 5.656 126.079 120.400 0.038 0.000 2.801 227 D HA 0.594 5.236 4.640 0.004 0.000 0.232 227 D C -0.025 176.255 176.300 -0.033 0.000 1.128 227 D CA 0.861 54.863 54.000 0.004 0.000 1.003 227 D CB -0.108 40.686 40.800 -0.009 0.000 1.110 227 D HN 0.960 nan 8.370 nan 0.000 0.477 228 A N 0.343 123.124 122.820 -0.066 0.000 2.601 228 A HA 0.534 4.856 4.320 0.004 0.000 0.291 228 A C -1.442 175.934 177.584 -0.346 0.000 1.075 228 A CA -0.753 51.121 52.037 -0.270 0.000 0.671 228 A CB 1.353 20.074 19.000 -0.466 0.000 1.277 228 A HN 0.027 nan 8.150 nan 0.000 0.417 229 V N 1.417 121.060 119.914 -0.452 0.000 2.294 229 V HA 0.464 4.586 4.120 0.004 0.000 0.272 229 V C -1.151 174.687 176.094 -0.426 0.000 1.027 229 V CA -0.032 62.083 62.300 -0.308 0.000 0.823 229 V CB -0.235 31.479 31.823 -0.181 0.000 1.030 229 V HN 0.565 nan 8.190 nan 0.000 0.457 230 F N 3.437 123.364 119.950 -0.037 0.000 2.420 230 F HA 0.604 5.134 4.527 0.004 0.000 0.342 230 F C 0.329 176.078 175.800 -0.085 0.000 1.113 230 F CA -0.681 57.295 58.000 -0.040 0.000 1.059 230 F CB 1.629 40.624 39.000 -0.009 0.000 1.128 230 F HN 0.183 nan 8.300 nan 0.000 0.475 231 V N 1.887 121.815 119.914 0.024 0.000 2.716 231 V HA 0.681 4.804 4.120 0.004 0.000 0.304 231 V C 0.772 176.874 176.094 0.014 0.000 1.053 231 V CA 0.001 62.219 62.300 -0.136 0.000 0.984 231 V CB 0.992 32.458 31.823 -0.596 0.000 1.021 231 V HN 1.022 nan 8.190 nan 0.000 0.467 232 G N 2.495 111.294 108.800 -0.001 0.000 2.217 232 G HA2 -0.329 3.634 3.960 0.004 0.000 0.246 232 G HA3 -0.329 3.634 3.960 0.004 0.000 0.246 232 G C 1.050 176.003 174.900 0.089 0.000 0.990 232 G CA 1.136 46.274 45.100 0.065 0.000 0.627 232 G HN 1.107 nan 8.290 nan 0.000 0.522 233 T N -1.275 113.330 114.554 0.085 0.000 2.833 233 T HA 0.165 4.517 4.350 0.004 0.000 0.269 233 T C 2.437 177.213 174.700 0.127 0.000 1.054 233 T CA 1.925 64.080 62.100 0.090 0.000 1.135 233 T CB -0.581 68.326 68.868 0.064 0.000 0.869 233 T HN 1.273 nan 8.240 nan 0.000 0.466 234 G N 1.248 110.103 108.800 0.091 0.000 2.421 234 G HA2 -0.100 3.862 3.960 0.004 0.000 0.217 234 G HA3 -0.100 3.862 3.960 0.004 0.000 0.217 234 G C 1.347 176.341 174.900 0.157 0.000 1.143 234 G CA 0.722 45.878 45.100 0.094 0.000 0.784 234 G HN 0.465 nan 8.290 nan 0.000 0.541 235 D N 0.311 120.787 120.400 0.127 0.000 2.117 235 D HA -0.077 4.565 4.640 0.004 0.000 0.198 235 D C 2.403 178.776 176.300 0.122 0.000 0.982 235 D CA 0.546 54.620 54.000 0.122 0.000 0.828 235 D CB -0.254 40.608 40.800 0.104 0.000 0.967 235 D HN 0.259 nan 8.370 nan 0.000 0.464 236 L N 0.239 121.538 121.223 0.128 0.000 2.056 236 L HA -0.076 4.266 4.340 0.004 0.000 0.207 236 L C 2.135 179.065 176.870 0.099 0.000 1.078 236 L CA 1.318 56.218 54.840 0.100 0.000 0.749 236 L CB -0.765 41.354 42.059 0.100 0.000 0.901 236 L HN -0.045 nan 8.230 nan 0.000 0.433 237 F N 0.246 120.214 119.950 0.030 0.000 2.134 237 F HA -0.176 4.354 4.527 0.004 0.000 0.299 237 F C 2.242 178.059 175.800 0.027 0.000 1.097 237 F CA 1.710 59.732 58.000 0.037 0.000 1.264 237 F CB -0.375 38.644 39.000 0.031 0.000 1.001 237 F HN 0.145 nan 8.300 nan 0.000 0.479 238 A N 0.459 123.438 122.820 0.264 0.000 1.898 238 A HA -0.028 4.294 4.320 0.004 0.000 0.216 238 A C 2.381 179.946 177.584 -0.032 0.000 1.181 238 A CA 1.532 53.655 52.037 0.144 0.000 0.620 238 A CB -1.522 17.578 19.000 0.166 0.000 0.819 238 A HN 0.518 nan 8.150 nan 0.000 0.442 239 A N -0.769 122.020 122.820 -0.051 0.000 1.877 239 A HA -0.137 4.185 4.320 0.004 0.000 0.216 239 A C 2.135 179.556 177.584 -0.272 0.000 1.186 239 A CA 2.065 54.008 52.037 -0.156 0.000 0.620 239 A CB -0.458 18.478 19.000 -0.107 0.000 0.822 239 A HN 0.417 nan 8.150 nan 0.000 0.443 240 M N -1.188 118.276 119.600 -0.226 0.000 2.254 240 M HA 0.009 4.491 4.480 0.004 0.000 0.265 240 M C 2.059 178.212 176.300 -0.245 0.000 1.066 240 M CA 0.866 56.007 55.300 -0.265 0.000 1.123 240 M CB -1.333 31.210 32.600 -0.094 0.000 1.388 240 M HN 0.435 nan 8.290 nan 0.000 0.425 241 L N 0.640 121.713 121.223 -0.249 0.000 2.046 241 L HA -0.119 4.223 4.340 0.004 0.000 0.208 241 L C 2.246 179.062 176.870 -0.090 0.000 1.077 241 L CA 1.478 56.220 54.840 -0.163 0.000 0.747 241 L CB -0.926 41.031 42.059 -0.171 0.000 0.896 241 L HN 0.264 nan 8.230 nan 0.000 0.432 242 L N -0.826 120.291 121.223 -0.176 0.000 2.012 242 L HA -0.192 4.151 4.340 0.004 0.000 0.210 242 L C 2.451 179.102 176.870 -0.365 0.000 1.073 242 L CA 1.737 56.428 54.840 -0.249 0.000 0.748 242 L CB -0.476 41.347 42.059 -0.394 0.000 0.891 242 L HN 0.324 nan 8.230 nan 0.000 0.431 243 A N -0.689 121.809 122.820 -0.537 0.000 1.898 243 A HA -0.241 4.081 4.320 0.004 0.000 0.216 243 A C 1.848 179.220 177.584 -0.352 0.000 1.181 243 A CA 1.726 53.413 52.037 -0.584 0.000 0.620 243 A CB -1.192 17.294 19.000 -0.857 0.000 0.819 243 A HN 0.721 nan 8.150 nan 0.000 0.442 244 W N 0.219 121.545 121.300 0.042 0.000 2.658 244 W HA -0.016 4.644 4.660 -0.000 0.000 0.263 244 W C 2.545 179.153 176.519 0.148 0.000 1.274 244 W CA 1.035 58.449 57.345 0.114 0.000 1.343 244 W CB -0.021 29.504 29.460 0.108 0.000 1.106 244 W HN 0.489 nan 8.180 nan 0.000 0.615 245 T N -3.890 110.833 114.554 0.281 0.000 3.043 245 T HA -0.172 4.180 4.350 0.004 0.000 0.263 245 T C 1.420 176.261 174.700 0.234 0.000 1.094 245 T CA 1.418 63.666 62.100 0.247 0.000 1.127 245 T CB -0.499 68.488 68.868 0.198 0.000 0.905 245 T HN 0.227 nan 8.240 nan 0.000 0.490 246 H N 1.947 121.105 119.070 0.147 0.000 2.363 246 H HA 0.117 4.678 4.556 0.009 0.000 0.301 246 H C 2.063 177.445 175.328 0.090 0.000 1.074 246 H CA 1.354 57.512 56.048 0.183 0.000 1.354 246 H CB 0.082 29.974 29.762 0.217 0.000 1.397 246 H HN 0.138 nan 8.280 nan 0.000 0.516 247 K N -0.261 120.158 120.400 0.031 0.000 2.167 247 K HA -0.026 4.296 4.320 0.004 0.000 0.203 247 K C 0.009 176.385 176.600 -0.373 0.000 1.052 247 K CA 0.755 56.922 56.287 -0.199 0.000 0.956 247 K CB 0.227 32.609 32.500 -0.196 0.000 0.735 247 K HN 0.558 nan 8.250 nan 0.000 0.451 248 H N 0.852 120.021 119.070 0.165 0.000 2.336 248 H HA 0.180 4.736 4.556 -0.001 0.000 0.230 248 H C -1.882 173.502 175.328 0.092 0.000 1.426 248 H CA -1.890 54.225 56.048 0.112 0.000 1.359 248 H CB 0.909 30.744 29.762 0.121 0.000 1.555 248 H HN -0.034 nan 8.280 nan 0.000 0.512 249 P HA -0.139 nan 4.420 nan 0.000 0.218 249 P C 0.608 177.966 177.300 0.096 0.000 1.148 249 P CA 1.132 64.291 63.100 0.098 0.000 0.822 249 P CB 0.576 32.301 31.700 0.041 0.000 0.784 250 N N -0.703 118.051 118.700 0.090 0.000 2.328 250 N HA 0.048 4.790 4.740 0.004 0.000 0.247 250 N C -0.029 175.522 175.510 0.069 0.000 1.165 250 N CA 0.014 53.105 53.050 0.068 0.000 0.873 250 N CB 0.020 38.535 38.487 0.047 0.000 1.125 250 N HN 0.089 nan 8.380 nan 0.000 0.513 251 N N 1.537 120.295 118.700 0.096 0.000 2.727 251 N HA 0.113 4.855 4.740 0.004 0.000 0.252 251 N C 0.570 176.118 175.510 0.062 0.000 1.283 251 N CA -0.311 52.775 53.050 0.060 0.000 0.782 251 N CB 0.806 39.310 38.487 0.029 0.000 1.199 251 N HN -0.016 nan 8.380 nan 0.000 0.520 252 L N 3.253 124.511 121.223 0.059 0.000 2.083 252 L HA -0.011 4.331 4.340 0.004 0.000 0.209 252 L C 2.286 179.179 176.870 0.037 0.000 1.083 252 L CA 1.802 56.681 54.840 0.066 0.000 0.752 252 L CB -0.181 41.919 42.059 0.068 0.000 0.899 252 L HN 0.482 nan 8.230 nan 0.000 0.433 253 K N -1.143 119.262 120.400 0.009 0.000 2.032 253 K HA -0.179 4.143 4.320 0.004 0.000 0.209 253 K C 1.890 178.457 176.600 -0.054 0.000 1.048 253 K CA 2.117 58.394 56.287 -0.016 0.000 0.927 253 K CB -0.193 32.291 32.500 -0.027 0.000 0.712 253 K HN 0.259 nan 8.250 nan 0.000 0.441 254 V N 1.151 121.004 119.914 -0.102 0.000 2.307 254 V HA -0.215 3.907 4.120 0.004 0.000 0.245 254 V C 2.441 178.433 176.094 -0.170 0.000 1.045 254 V CA 1.871 64.043 62.300 -0.214 0.000 1.024 254 V CB -0.656 30.922 31.823 -0.408 0.000 0.651 254 V HN 0.537 nan 8.190 nan 0.000 0.449 255 A N -0.865 121.947 122.820 -0.013 0.000 1.892 255 A HA -0.310 4.013 4.320 0.004 0.000 0.218 255 A C 2.357 179.984 177.584 0.071 0.000 1.188 255 A CA 2.530 54.663 52.037 0.159 0.000 0.631 255 A CB -1.239 17.895 19.000 0.224 0.000 0.822 255 A HN 0.600 nan 8.150 nan 0.000 0.447 256 C N -0.979 118.341 119.300 0.034 0.000 2.446 256 C HA -0.051 4.411 4.460 0.004 0.000 0.277 256 C C 2.636 177.617 174.990 -0.015 0.000 1.275 256 C CA 1.083 60.118 59.018 0.028 0.000 1.727 256 C CB -1.328 26.452 27.740 0.065 0.000 2.010 256 C HN 0.692 nan 8.230 nan 0.000 0.486 257 E N 0.559 120.722 120.200 -0.061 0.000 2.153 257 E HA -0.185 4.168 4.350 0.004 0.000 0.194 257 E C 2.179 178.691 176.600 -0.147 0.000 0.988 257 E CA 1.019 57.363 56.400 -0.094 0.000 0.811 257 E CB -0.047 29.583 29.700 -0.118 0.000 0.746 257 E HN 0.604 nan 8.360 nan 0.000 0.466 258 K N -0.113 120.141 120.400 -0.244 0.000 2.076 258 K HA -0.032 4.290 4.320 0.004 0.000 0.204 258 K C 2.258 178.739 176.600 -0.198 0.000 1.051 258 K CA 1.320 57.351 56.287 -0.426 0.000 0.949 258 K CB 0.029 31.900 32.500 -1.049 0.000 0.726 258 K HN 0.029 nan 8.250 nan 0.000 0.443 259 T N 1.210 115.745 114.554 -0.030 0.000 2.674 259 T HA -0.122 4.230 4.350 0.004 0.000 0.265 259 T C 2.019 176.709 174.700 -0.016 0.000 1.039 259 T CA 1.280 63.398 62.100 0.031 0.000 1.150 259 T CB -0.251 68.472 68.868 -0.242 0.000 0.864 259 T HN -0.075 nan 8.240 nan 0.000 0.427 260 V N 1.397 121.313 119.914 0.003 0.000 2.343 260 V HA -0.177 3.946 4.120 0.004 0.000 0.247 260 V C 2.753 178.859 176.094 0.021 0.000 1.051 260 V CA 1.802 64.150 62.300 0.079 0.000 1.036 260 V CB -0.770 31.112 31.823 0.098 0.000 0.654 260 V HN 0.432 nan 8.190 nan 0.000 0.451 261 S N -0.598 115.075 115.700 -0.045 0.000 2.368 261 S HA -0.205 4.267 4.470 0.004 0.000 0.225 261 S C 2.104 176.667 174.600 -0.062 0.000 1.030 261 S CA 1.951 60.078 58.200 -0.122 0.000 0.999 261 S CB -0.376 62.762 63.200 -0.103 0.000 0.844 261 S HN 0.688 nan 8.310 nan 0.000 0.459 262 T N 2.946 117.553 114.554 0.088 0.000 2.684 262 T HA -0.019 4.333 4.350 0.004 0.000 0.267 262 T C 1.723 176.492 174.700 0.116 0.000 1.036 262 T CA 0.852 63.066 62.100 0.189 0.000 1.148 262 T CB -0.314 68.691 68.868 0.228 0.000 0.863 262 T HN 0.175 nan 8.240 nan 0.000 0.436 263 L N 0.430 121.701 121.223 0.080 0.000 2.042 263 L HA -0.146 4.196 4.340 0.004 0.000 0.210 263 L C 2.430 179.298 176.870 -0.004 0.000 1.076 263 L CA 2.133 57.006 54.840 0.055 0.000 0.749 263 L CB -1.158 40.970 42.059 0.114 0.000 0.893 263 L HN 0.461 nan 8.230 nan 0.000 0.432 264 H N -0.524 118.468 119.070 -0.129 0.000 2.290 264 H HA -0.205 4.353 4.556 0.004 0.000 0.298 264 H C 2.392 177.614 175.328 -0.175 0.000 1.087 264 H CA 2.181 58.113 56.048 -0.194 0.000 1.291 264 H CB 0.033 29.622 29.762 -0.288 0.000 1.369 264 H HN 0.308 nan 8.280 nan 0.000 0.492 265 H N -0.677 118.425 119.070 0.053 0.000 2.352 265 H HA -0.109 4.448 4.556 0.003 0.000 0.299 265 H C 2.644 177.922 175.328 -0.083 0.000 1.097 265 H CA 1.506 57.544 56.048 -0.017 0.000 1.311 265 H CB -0.516 29.286 29.762 0.066 0.000 1.377 265 H HN 0.299 nan 8.280 nan 0.000 0.504 266 V N 1.243 121.183 119.914 0.044 0.000 2.270 266 V HA -0.212 3.910 4.120 0.004 0.000 0.245 266 V C 2.885 178.900 176.094 -0.132 0.000 1.043 266 V CA 1.307 63.592 62.300 -0.025 0.000 1.014 266 V CB -0.699 31.111 31.823 -0.022 0.000 0.645 266 V HN 0.213 nan 8.190 nan 0.000 0.447 267 L N -0.316 120.767 121.223 -0.233 0.000 2.046 267 L HA -0.260 4.082 4.340 0.004 0.000 0.208 267 L C 2.666 179.354 176.870 -0.303 0.000 1.077 267 L CA 2.019 56.614 54.840 -0.408 0.000 0.747 267 L CB -0.578 41.172 42.059 -0.515 0.000 0.896 267 L HN 0.398 nan 8.230 nan 0.000 0.432 268 Q N 0.488 120.112 119.800 -0.292 0.000 2.050 268 Q HA -0.260 4.082 4.340 0.004 0.000 0.202 268 Q C 2.300 178.238 176.000 -0.104 0.000 0.980 268 Q CA 1.778 57.440 55.803 -0.235 0.000 0.840 268 Q CB -0.145 28.375 28.738 -0.363 0.000 0.898 268 Q HN 0.251 nan 8.270 nan 0.000 0.424 269 R N -0.932 119.524 120.500 -0.073 0.000 2.096 269 R HA -0.108 4.234 4.340 0.004 0.000 0.235 269 R C 1.822 178.116 176.300 -0.010 0.000 1.127 269 R CA 1.863 57.949 56.100 -0.023 0.000 0.968 269 R CB -0.288 30.007 30.300 -0.007 0.000 0.861 269 R HN 0.322 nan 8.270 nan 0.000 0.440 270 T N 0.807 115.345 114.554 -0.027 0.000 2.867 270 T HA -0.046 4.306 4.350 0.004 0.000 0.268 270 T C 1.747 176.504 174.700 0.095 0.000 1.057 270 T CA 1.237 63.358 62.100 0.034 0.000 1.136 270 T CB -0.028 68.843 68.868 0.005 0.000 0.874 270 T HN 0.209 nan 8.240 nan 0.000 0.466 271 I N 0.877 121.486 120.570 0.065 0.000 2.286 271 I HA -0.134 4.038 4.170 0.004 0.000 0.245 271 I C 2.768 178.924 176.117 0.064 0.000 1.104 271 I CA 0.835 62.200 61.300 0.109 0.000 1.397 271 I CB -0.285 37.769 38.000 0.090 0.000 1.072 271 I HN 0.144 nan 8.210 nan 0.000 0.417 272 Q N 0.246 120.066 119.800 0.034 0.000 2.061 272 Q HA -0.206 4.137 4.340 0.004 0.000 0.204 272 Q C 2.520 178.541 176.000 0.035 0.000 0.984 272 Q CA 1.702 57.523 55.803 0.029 0.000 0.846 272 Q CB -1.000 27.749 28.738 0.019 0.000 0.902 272 Q HN 0.540 nan 8.270 nan 0.000 0.421 273 C N 0.912 120.236 119.300 0.040 0.000 2.418 273 C HA -0.135 4.328 4.460 0.004 0.000 0.280 273 C C 2.941 177.960 174.990 0.049 0.000 1.223 273 C CA 1.025 60.068 59.018 0.043 0.000 1.736 273 C CB -1.351 26.417 27.740 0.048 0.000 2.056 273 C HN 0.655 nan 8.230 nan 0.000 0.459 274 A N 0.259 123.119 122.820 0.066 0.000 1.971 274 A HA -0.307 4.015 4.320 0.004 0.000 0.222 274 A C 2.108 179.716 177.584 0.040 0.000 1.182 274 A CA 2.273 54.347 52.037 0.061 0.000 0.649 274 A CB -0.585 18.465 19.000 0.083 0.000 0.818 274 A HN 0.754 nan 8.150 nan 0.000 0.458 275 K N -0.823 119.601 120.400 0.039 0.000 2.025 275 K HA -0.007 4.316 4.320 0.004 0.000 0.207 275 K C 1.995 178.609 176.600 0.022 0.000 1.049 275 K CA 1.043 57.346 56.287 0.027 0.000 0.933 275 K CB -0.291 32.226 32.500 0.027 0.000 0.714 275 K HN 0.438 nan 8.250 nan 0.000 0.438 276 A N 1.330 124.165 122.820 0.025 0.000 2.264 276 A HA -0.078 4.244 4.320 0.004 0.000 0.207 276 A C 0.335 177.931 177.584 0.021 0.000 1.196 276 A CA 0.715 52.765 52.037 0.021 0.000 0.778 276 A CB -0.185 18.829 19.000 0.022 0.000 0.779 276 A HN 0.310 nan 8.150 nan 0.000 0.483 285 S N 1.878 117.556 115.700 -0.037 0.000 2.617 285 S HA 0.390 4.862 4.470 0.004 0.000 0.259 285 S C -1.594 172.936 174.600 -0.117 0.000 1.301 285 S CA -0.744 57.416 58.200 -0.067 0.000 0.984 285 S CB 0.271 63.461 63.200 -0.017 0.000 0.954 285 S HN 0.161 nan 8.310 nan 0.000 0.572 286 P HA -0.099 nan 4.420 nan 0.000 0.219 286 P C 1.583 178.769 177.300 -0.190 0.000 1.146 286 P CA 1.115 63.985 63.100 -0.383 0.000 0.808 286 P CB -0.024 31.149 31.700 -0.879 0.000 0.779 287 M N -0.913 118.693 119.600 0.009 0.000 2.229 287 M HA -0.182 4.300 4.480 0.004 0.000 0.264 287 M C 1.535 177.926 176.300 0.150 0.000 1.063 287 M CA 1.654 57.115 55.300 0.269 0.000 1.114 287 M CB -0.235 32.544 32.600 0.298 0.000 1.387 287 M HN -0.094 nan 8.290 nan 0.000 0.420 288 Q N 0.178 120.027 119.800 0.082 0.000 2.297 288 Q HA 0.003 4.345 4.340 0.004 0.000 0.204 288 Q C 1.626 177.682 176.000 0.094 0.000 0.962 288 Q CA 0.996 56.843 55.803 0.073 0.000 0.879 288 Q CB -0.213 28.547 28.738 0.037 0.000 0.947 288 Q HN 0.550 nan 8.270 nan 0.000 0.462 289 L N 0.910 122.181 121.223 0.081 0.000 2.628 289 L HA 0.117 4.459 4.340 0.004 0.000 0.229 289 L C 0.380 177.420 176.870 0.284 0.000 1.137 289 L CA -0.211 54.716 54.840 0.145 0.000 0.909 289 L CB 0.167 42.168 42.059 -0.096 0.000 1.137 289 L HN -0.061 nan 8.230 nan 0.000 0.470 290 E N 1.705 122.055 120.200 0.250 0.000 2.414 290 E HA 0.113 4.465 4.350 0.004 0.000 0.263 290 E C 0.032 176.799 176.600 0.279 0.000 1.000 290 E CA 0.006 56.589 56.400 0.305 0.000 0.914 290 E CB 1.140 31.024 29.700 0.306 0.000 0.948 290 E HN 0.217 nan 8.360 nan 0.000 0.444 291 L N 3.615 125.001 121.223 0.270 0.000 2.540 291 L HA -0.063 4.280 4.340 0.004 0.000 0.276 291 L C 1.196 178.068 176.870 0.003 0.000 1.212 291 L CA 0.250 55.156 54.840 0.111 0.000 0.893 291 L CB 0.092 42.196 42.059 0.074 0.000 1.138 291 L HN 0.108 nan 8.230 nan 0.000 0.491 292 R N 3.784 124.263 120.500 -0.035 0.000 3.710 292 R HA 0.034 4.376 4.340 0.004 0.000 0.201 292 R C 0.672 176.869 176.300 -0.173 0.000 1.641 292 R CA -0.187 55.867 56.100 -0.077 0.000 1.390 292 R CB -0.055 30.231 30.300 -0.023 0.000 1.341 292 R HN 0.662 nan 8.270 nan 0.000 0.728 293 M N 1.602 120.952 119.600 -0.416 0.000 2.064 293 M HA -0.172 4.310 4.480 0.004 0.000 0.260 293 M C 1.999 178.139 176.300 -0.267 0.000 1.073 293 M CA 1.692 56.738 55.300 -0.423 0.000 1.124 293 M CB -0.287 31.772 32.600 -0.903 0.000 1.326 293 M HN 0.271 nan 8.290 nan 0.000 0.410 294 V N -1.356 118.279 119.914 -0.466 0.000 2.490 294 V HA -0.221 3.901 4.120 0.004 0.000 0.250 294 V C 1.606 177.643 176.094 -0.096 0.000 1.061 294 V CA 1.677 63.706 62.300 -0.451 0.000 1.064 294 V CB -1.476 30.069 31.823 -0.464 0.000 0.670 294 V HN 0.545 nan 8.190 nan 0.000 0.461 295 Q N 1.018 120.774 119.800 -0.072 0.000 2.482 295 Q HA 0.152 4.494 4.340 0.004 0.000 0.209 295 Q C 1.963 177.981 176.000 0.030 0.000 0.961 295 Q CA 1.114 56.913 55.803 -0.007 0.000 0.945 295 Q CB -0.111 28.618 28.738 -0.014 0.000 1.012 295 Q HN 0.672 nan 8.270 nan 0.000 0.515 296 S N -0.294 115.439 115.700 0.055 0.000 2.568 296 S HA 0.097 4.569 4.470 0.004 0.000 0.232 296 S C 1.264 175.937 174.600 0.121 0.000 0.975 296 S CA -0.339 57.905 58.200 0.074 0.000 0.949 296 S CB 0.187 63.425 63.200 0.062 0.000 0.829 296 S HN 0.313 nan 8.310 nan 0.000 0.479 297 K N 2.039 122.550 120.400 0.186 0.000 2.077 297 K HA -0.220 4.102 4.320 0.004 0.000 0.213 297 K C 2.136 178.785 176.600 0.081 0.000 1.051 297 K CA 1.532 57.930 56.287 0.185 0.000 0.929 297 K CB -0.062 32.578 32.500 0.234 0.000 0.715 297 K HN 0.056 nan 8.250 nan 0.000 0.451 298 R N 0.702 121.238 120.500 0.060 0.000 2.092 298 R HA -0.073 4.269 4.340 0.004 0.000 0.231 298 R C 1.758 178.071 176.300 0.023 0.000 1.119 298 R CA 1.884 58.003 56.100 0.031 0.000 0.970 298 R CB -0.121 30.184 30.300 0.009 0.000 0.864 298 R HN 0.355 nan 8.270 nan 0.000 0.440 299 D N -0.235 120.172 120.400 0.013 0.000 2.219 299 D HA -0.113 4.529 4.640 0.004 0.000 0.205 299 D C 1.735 178.105 176.300 0.116 0.000 0.970 299 D CA 1.084 55.085 54.000 0.002 0.000 0.851 299 D CB 0.057 40.851 40.800 -0.010 0.000 0.943 299 D HN 0.305 nan 8.370 nan 0.000 0.488 300 I N 0.988 121.631 120.570 0.121 0.000 2.333 300 I HA -0.168 4.004 4.170 0.004 0.000 0.246 300 I C 2.237 178.475 176.117 0.201 0.000 1.106 300 I CA 0.794 62.188 61.300 0.156 0.000 1.411 300 I CB -0.043 37.992 38.000 0.058 0.000 1.082 300 I HN -0.092 nan 8.210 nan 0.000 0.420 301 E N 0.129 120.403 120.200 0.123 0.000 2.077 301 E HA -0.230 4.122 4.350 0.004 0.000 0.193 301 E C 0.268 177.006 176.600 0.229 0.000 0.989 301 E CA 1.186 57.669 56.400 0.138 0.000 0.800 301 E CB 0.079 29.818 29.700 0.065 0.000 0.746 301 E HN 0.270 nan 8.360 nan 0.000 0.452 302 D N -0.372 120.123 120.400 0.157 0.000 2.445 302 D HA 0.099 4.741 4.640 0.004 0.000 0.236 302 D C -2.784 173.535 176.300 0.032 0.000 1.315 302 D CA -1.588 52.474 54.000 0.104 0.000 0.924 302 D CB 0.822 41.663 40.800 0.068 0.000 1.447 302 D HN -0.186 nan 8.370 nan 0.000 0.532 303 P HA 0.171 nan 4.420 nan 0.000 0.276 303 P C -0.148 177.174 177.300 0.037 0.000 1.235 303 P CA -0.299 62.837 63.100 0.060 0.000 0.772 303 P CB 1.105 32.910 31.700 0.175 0.000 0.871 304 E N 3.403 123.649 120.200 0.077 0.000 2.344 304 E HA 0.099 4.451 4.350 0.004 0.000 0.270 304 E C -0.029 176.650 176.600 0.132 0.000 1.021 304 E CA -0.667 55.780 56.400 0.079 0.000 0.887 304 E CB 0.328 30.070 29.700 0.070 0.000 0.997 304 E HN 0.251 nan 8.360 nan 0.000 0.429 305 I N 5.883 126.453 120.570 -0.001 0.000 2.598 305 I HA -0.086 4.086 4.170 0.004 0.000 0.284 305 I C 1.108 177.190 176.117 -0.058 0.000 1.140 305 I CA 0.289 61.557 61.300 -0.054 0.000 1.420 305 I CB 0.647 38.592 38.000 -0.092 0.000 1.387 305 I HN 0.526 nan 8.210 nan 0.000 0.553 306 V N 4.520 124.358 119.914 -0.126 0.000 3.432 306 V HA 0.392 4.514 4.120 0.004 0.000 0.298 306 V C 0.100 176.083 176.094 -0.186 0.000 1.464 306 V CA -0.226 61.962 62.300 -0.187 0.000 1.046 306 V CB 0.557 32.138 31.823 -0.403 0.000 0.887 306 V HN 0.454 nan 8.190 nan 0.000 0.441 307 V N 0.474 120.305 119.914 -0.139 0.000 2.888 307 V HA 0.581 4.703 4.120 0.004 0.000 0.309 307 V C -1.540 174.510 176.094 -0.073 0.000 1.114 307 V CA -0.167 62.075 62.300 -0.096 0.000 0.940 307 V CB 2.317 34.092 31.823 -0.080 0.000 1.021 307 V HN 0.522 nan 8.190 nan 0.000 0.426 308 Q N 3.322 123.089 119.800 -0.056 0.000 2.333 308 Q HA 0.756 5.099 4.340 0.004 0.000 0.267 308 Q C -0.401 175.577 176.000 -0.038 0.000 1.012 308 Q CA -0.537 55.235 55.803 -0.051 0.000 0.824 308 Q CB 2.089 30.798 28.738 -0.049 0.000 1.290 308 Q HN 1.030 nan 8.270 nan 0.000 0.449 309 A N 1.841 124.641 122.820 -0.033 0.000 2.340 309 A HA 0.510 4.833 4.320 0.004 0.000 0.268 309 A C 0.065 177.636 177.584 -0.021 0.000 1.100 309 A CA -0.340 51.686 52.037 -0.019 0.000 0.803 309 A CB 0.501 19.495 19.000 -0.010 0.000 1.043 309 A HN 0.706 nan 8.150 nan 0.000 0.488 310 T N -0.560 113.985 114.554 -0.015 0.000 2.875 310 T HA 0.529 4.881 4.350 0.004 0.000 0.284 310 T C -0.216 174.479 174.700 -0.008 0.000 0.995 310 T CA -0.689 61.401 62.100 -0.016 0.000 1.060 310 T CB 1.073 69.928 68.868 -0.020 0.000 0.967 310 T HN 0.428 nan 8.240 nan 0.000 0.476 311 V N 4.355 124.264 119.914 -0.009 0.000 2.455 311 V HA 0.321 4.443 4.120 0.004 0.000 0.273 311 V C 0.351 176.444 176.094 -0.002 0.000 1.045 311 V CA -0.398 61.900 62.300 -0.004 0.000 0.976 311 V CB 0.189 32.008 31.823 -0.007 0.000 0.993 311 V HN 0.761 nan 8.190 nan 0.000 0.475 312 L N 0.000 121.225 121.223 0.004 0.000 2.949 312 L HA 0.000 4.342 4.340 0.004 0.000 0.249 312 L CA 0.000 54.843 54.840 0.005 0.000 0.813 312 L CB 0.000 42.065 42.059 0.009 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502