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 1qo5_1_A DATA FIRST_RESID 1 DATA SEQUENCE AHRFPALTQE QKKELSEIAQ SIVANGKGIL AADESVGTMG NRLQRIKVEN DATA SEQUENCE TEENRRQFRE ILFSVDSSIN QSIGGVILFH ETLYQKDSQG KLFRNILKEK DATA SEQUENCE GIVVGIKLDQ GGAPLAGTNK ETTIQGLDGL SERCAQYKKD GVDFGKWRAV DATA SEQUENCE LRIADQCPSS LAIQENANAL ARYASICQQN GLVPIVEPEV IPDGDHDLEH DATA SEQUENCE CQYVTEKVLA AVYKALNDHH VYLEGTLLKP NMVTAGHACT KKYTPEQVAM DATA SEQUENCE ATVTALHRTV PAAVPGICFL SGGMSEEDAT LNLNAINLCP LPKPWKLSFS DATA SEQUENCE YGRALQASAL AAWGGKAANK EATQEAFMKR AMANCQAAKG QYVHTGSSGA DATA SEQUENCE ASTQSLFTAC 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.691 177.584 0.178 0.000 1.274 1 A CA 0.000 52.082 52.037 0.075 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 H N 1.418 120.544 119.070 0.094 0.000 1.487 2 H HA -0.224 4.337 4.556 0.008 0.000 0.092 2 H C 1.480 176.782 175.328 -0.043 0.000 0.926 2 H CA 1.925 57.985 56.048 0.019 0.000 1.897 2 H CB -0.439 29.323 29.762 0.001 0.000 2.257 2 H HN 0.735 nan 8.280 nan 0.000 0.964 3 R N 1.929 122.455 120.500 0.044 0.000 2.515 3 R HA -0.138 4.206 4.340 0.008 0.000 0.224 3 R C -0.626 175.282 176.300 -0.653 0.000 1.505 3 R CA 0.956 56.883 56.100 -0.288 0.000 1.436 3 R CB -1.728 28.305 30.300 -0.444 0.000 0.776 3 R HN 0.463 nan 8.270 nan 0.000 0.506 4 F N 1.755 121.683 119.950 -0.036 0.000 2.542 4 F HA 0.319 4.850 4.527 0.008 0.000 0.323 4 F C -1.671 174.077 175.800 -0.087 0.000 1.411 4 F CA -2.439 55.528 58.000 -0.055 0.000 1.124 4 F CB 0.951 39.918 39.000 -0.056 0.000 1.331 4 F HN -0.003 nan 8.300 nan 0.000 0.560 5 P HA -0.065 nan 4.420 nan 0.000 0.264 5 P C 0.424 177.722 177.300 -0.003 0.000 1.179 5 P CA 0.365 63.450 63.100 -0.025 0.000 0.763 5 P CB 1.306 32.982 31.700 -0.041 0.000 0.806 6 A N 3.740 126.558 122.820 -0.004 0.000 2.072 6 A HA 0.162 4.487 4.320 0.008 0.000 0.216 6 A C 1.048 178.626 177.584 -0.010 0.000 1.156 6 A CA 0.743 52.791 52.037 0.018 0.000 0.701 6 A CB -0.096 18.942 19.000 0.063 0.000 0.816 6 A HN 0.530 nan 8.150 nan 0.000 0.458 7 L N -0.492 120.701 121.223 -0.050 0.000 2.350 7 L HA 0.406 4.751 4.340 0.008 0.000 0.260 7 L C 0.146 176.950 176.870 -0.109 0.000 1.015 7 L CA -0.830 53.952 54.840 -0.096 0.000 0.821 7 L CB 2.401 44.344 42.059 -0.193 0.000 1.370 7 L HN 0.241 nan 8.230 nan 0.000 0.416 8 T N -2.545 111.948 114.554 -0.102 0.000 2.902 8 T HA 0.180 4.535 4.350 0.008 0.000 0.280 8 T C 0.581 175.204 174.700 -0.128 0.000 0.992 8 T CA -0.454 61.592 62.100 -0.090 0.000 1.015 8 T CB 1.809 70.641 68.868 -0.060 0.000 1.044 8 T HN 0.592 nan 8.240 nan 0.000 0.520 9 Q N 0.320 120.063 119.800 -0.096 0.000 2.152 9 Q HA -0.186 4.159 4.340 0.008 0.000 0.206 9 Q C 2.242 178.192 176.000 -0.083 0.000 0.985 9 Q CA 2.288 58.035 55.803 -0.094 0.000 0.863 9 Q CB -0.231 28.475 28.738 -0.052 0.000 0.904 9 Q HN 0.922 nan 8.270 nan 0.000 0.422 10 E N -0.618 119.546 120.200 -0.061 0.000 2.208 10 E HA -0.223 4.132 4.350 0.008 0.000 0.193 10 E C 1.600 178.171 176.600 -0.049 0.000 0.988 10 E CA 0.965 57.340 56.400 -0.042 0.000 0.828 10 E CB -0.087 29.596 29.700 -0.027 0.000 0.763 10 E HN 0.541 nan 8.360 nan 0.000 0.478 11 Q N 0.716 120.472 119.800 -0.073 0.000 2.167 11 Q HA -0.075 4.270 4.340 0.008 0.000 0.202 11 Q C 2.028 177.964 176.000 -0.107 0.000 0.970 11 Q CA 1.333 57.093 55.803 -0.073 0.000 0.855 11 Q CB 0.015 28.706 28.738 -0.079 0.000 0.911 11 Q HN 0.205 nan 8.270 nan 0.000 0.438 12 K N 0.994 121.260 120.400 -0.224 0.000 2.057 12 K HA -0.128 4.197 4.320 0.008 0.000 0.206 12 K C 2.041 178.647 176.600 0.011 0.000 1.050 12 K CA 0.951 57.028 56.287 -0.350 0.000 0.935 12 K CB -0.009 32.048 32.500 -0.739 0.000 0.715 12 K HN 0.005 nan 8.250 nan 0.000 0.439 13 K N 1.428 121.827 120.400 -0.001 0.000 2.063 13 K HA -0.249 4.075 4.320 0.008 0.000 0.208 13 K C 2.086 178.719 176.600 0.055 0.000 1.048 13 K CA 1.762 58.077 56.287 0.047 0.000 0.928 13 K CB 0.029 32.539 32.500 0.016 0.000 0.713 13 K HN 0.184 nan 8.250 nan 0.000 0.442 14 E N 0.472 120.691 120.200 0.032 0.000 2.208 14 E HA -0.159 4.196 4.350 0.008 0.000 0.193 14 E C 1.921 178.561 176.600 0.066 0.000 0.988 14 E CA 0.670 57.094 56.400 0.040 0.000 0.828 14 E CB 0.056 29.770 29.700 0.024 0.000 0.763 14 E HN 0.363 nan 8.360 nan 0.000 0.478 15 L N 0.091 121.375 121.223 0.102 0.000 2.209 15 L HA -0.014 4.330 4.340 0.008 0.000 0.207 15 L C 2.712 179.658 176.870 0.126 0.000 1.094 15 L CA 0.540 55.456 54.840 0.127 0.000 0.790 15 L CB -0.273 41.890 42.059 0.174 0.000 0.932 15 L HN 0.083 nan 8.230 nan 0.000 0.447 16 S N 0.078 115.885 115.700 0.179 0.000 2.356 16 S HA -0.216 4.259 4.470 0.008 0.000 0.223 16 S C 1.886 176.518 174.600 0.053 0.000 1.032 16 S CA 1.598 59.866 58.200 0.113 0.000 1.005 16 S CB -0.017 63.279 63.200 0.161 0.000 0.867 16 S HN 0.400 nan 8.310 nan 0.000 0.449 17 E N 0.415 120.649 120.200 0.056 0.000 2.077 17 E HA -0.096 4.259 4.350 0.008 0.000 0.193 17 E C 2.014 178.624 176.600 0.016 0.000 0.989 17 E CA 1.408 57.826 56.400 0.029 0.000 0.800 17 E CB -0.203 29.514 29.700 0.029 0.000 0.746 17 E HN 0.535 nan 8.360 nan 0.000 0.452 18 I N 0.939 121.526 120.570 0.029 0.000 2.076 18 I HA -0.341 3.834 4.170 0.008 0.000 0.237 18 I C 2.579 178.680 176.117 -0.026 0.000 1.059 18 I CA 1.191 62.502 61.300 0.019 0.000 1.317 18 I CB -0.529 37.502 38.000 0.052 0.000 1.037 18 I HN 0.133 nan 8.210 nan 0.000 0.398 19 A N 0.242 123.047 122.820 -0.025 0.000 1.903 19 A HA -0.306 4.019 4.320 0.008 0.000 0.219 19 A C 2.235 179.769 177.584 -0.083 0.000 1.191 19 A CA 2.056 54.051 52.037 -0.071 0.000 0.638 19 A CB -0.825 18.148 19.000 -0.045 0.000 0.823 19 A HN 0.566 nan 8.150 nan 0.000 0.451 20 Q N -0.187 119.585 119.800 -0.047 0.000 2.230 20 Q HA -0.107 4.237 4.340 0.008 0.000 0.202 20 Q C 2.402 178.366 176.000 -0.060 0.000 0.963 20 Q CA 1.469 57.242 55.803 -0.049 0.000 0.866 20 Q CB -0.235 28.488 28.738 -0.024 0.000 0.931 20 Q HN 0.892 nan 8.270 nan 0.000 0.452 21 S N 0.804 116.472 115.700 -0.053 0.000 2.399 21 S HA -0.126 4.349 4.470 0.008 0.000 0.231 21 S C 1.927 176.477 174.600 -0.082 0.000 1.022 21 S CA 0.774 58.944 58.200 -0.050 0.000 0.983 21 S CB -0.475 62.707 63.200 -0.030 0.000 0.803 21 S HN 0.323 nan 8.310 nan 0.000 0.480 22 I N 1.957 122.449 120.570 -0.130 0.000 2.454 22 I HA -0.074 4.101 4.170 0.008 0.000 0.254 22 I C 1.674 177.675 176.117 -0.193 0.000 1.156 22 I CA 1.240 62.422 61.300 -0.195 0.000 1.433 22 I CB -0.390 37.403 38.000 -0.346 0.000 1.082 22 I HN 0.392 nan 8.210 nan 0.000 0.432 23 V N -2.553 117.266 119.914 -0.158 0.000 3.085 23 V HA 0.469 4.594 4.120 0.008 0.000 0.345 23 V C 1.847 177.890 176.094 -0.084 0.000 1.397 23 V CA 0.236 62.446 62.300 -0.149 0.000 1.165 23 V CB -0.269 31.468 31.823 -0.144 0.000 1.153 23 V HN 0.155 nan 8.190 nan 0.000 0.495 24 A N 2.400 125.182 122.820 -0.064 0.000 1.877 24 A HA -0.086 4.239 4.320 0.008 0.000 0.216 24 A C 1.215 178.788 177.584 -0.018 0.000 1.186 24 A CA 2.137 54.153 52.037 -0.035 0.000 0.620 24 A CB -0.537 18.446 19.000 -0.028 0.000 0.822 24 A HN 0.796 nan 8.150 nan 0.000 0.443 25 N N -2.528 116.163 118.700 -0.014 0.000 2.664 25 N HA 0.454 5.199 4.740 0.008 0.000 0.287 25 N C 0.191 175.714 175.510 0.022 0.000 1.869 25 N CA 0.340 53.393 53.050 0.006 0.000 0.832 25 N CB 1.170 39.661 38.487 0.008 0.000 1.293 25 N HN 0.555 nan 8.380 nan 0.000 0.498 26 G N 0.101 108.915 108.800 0.023 0.000 2.157 26 G HA2 -0.295 3.669 3.960 0.008 0.000 0.239 26 G HA3 -0.295 3.669 3.960 0.008 0.000 0.239 26 G C 0.106 175.042 174.900 0.059 0.000 0.982 26 G CA -0.281 44.854 45.100 0.058 0.000 0.650 26 G HN 0.313 nan 8.290 nan 0.000 0.527 27 K N 0.124 120.517 120.400 -0.012 0.000 2.120 27 K HA 0.555 4.880 4.320 0.008 0.000 0.245 27 K C 0.948 177.382 176.600 -0.277 0.000 1.024 27 K CA 0.463 56.721 56.287 -0.048 0.000 0.906 27 K CB 0.878 33.341 32.500 -0.062 0.000 1.051 27 K HN 0.362 nan 8.250 nan 0.000 0.491 28 G N 0.201 108.624 108.800 -0.628 0.000 3.086 28 G HA2 0.596 4.561 3.960 0.008 0.000 0.282 28 G HA3 0.596 4.561 3.960 0.008 0.000 0.282 28 G C -1.234 173.150 174.900 -0.860 0.000 1.343 28 G CA -0.781 43.394 45.100 -1.541 0.000 0.895 28 G HN 0.448 nan 8.290 nan 0.000 0.557 29 I N 0.338 120.443 120.570 -0.774 0.000 2.474 29 I HA 0.332 4.507 4.170 0.008 0.000 0.294 29 I C -0.901 175.291 176.117 0.126 0.000 1.005 29 I CA -0.764 60.421 61.300 -0.190 0.000 1.113 29 I CB 2.158 40.061 38.000 -0.162 0.000 1.289 29 I HN 0.289 nan 8.210 nan 0.000 0.436 30 L N 7.182 128.534 121.223 0.215 0.000 2.260 30 L HA 0.581 4.926 4.340 0.008 0.000 0.289 30 L C 0.104 177.098 176.870 0.207 0.000 1.057 30 L CA -0.043 54.968 54.840 0.285 0.000 0.811 30 L CB 0.882 43.123 42.059 0.302 0.000 1.184 30 L HN 0.654 nan 8.230 nan 0.000 0.429 31 A N 5.025 127.967 122.820 0.202 0.000 2.774 31 A HA 0.673 4.997 4.320 0.008 0.000 0.326 31 A C 0.718 178.366 177.584 0.106 0.000 1.478 31 A CA 0.102 52.232 52.037 0.155 0.000 1.099 31 A CB -0.145 18.950 19.000 0.157 0.000 1.148 31 A HN 1.054 nan 8.150 nan 0.000 0.519 32 A N 2.301 125.185 122.820 0.106 0.000 2.507 32 A HA 0.274 4.599 4.320 0.008 0.000 0.270 32 A C 0.733 178.374 177.584 0.095 0.000 1.318 32 A CA 0.351 52.441 52.037 0.088 0.000 0.924 32 A CB -0.168 18.926 19.000 0.157 0.000 1.061 32 A HN 0.711 nan 8.150 nan 0.000 0.516 33 D N -0.159 120.292 120.400 0.085 0.000 2.370 33 D HA 0.058 4.703 4.640 0.008 0.000 0.230 33 D C -0.524 175.783 176.300 0.012 0.000 1.143 33 D CA -0.184 53.886 54.000 0.116 0.000 0.834 33 D CB -0.218 40.652 40.800 0.117 0.000 0.944 33 D HN 0.327 nan 8.370 nan 0.000 0.504 34 E N 1.105 121.265 120.200 -0.066 0.000 2.529 34 E HA 0.083 4.438 4.350 0.008 0.000 0.259 34 E C 0.674 176.997 176.600 -0.462 0.000 0.966 34 E CA 0.062 56.349 56.400 -0.190 0.000 0.937 34 E CB 0.493 30.103 29.700 -0.151 0.000 0.923 34 E HN 0.300 nan 8.360 nan 0.000 0.468 35 S N 1.325 116.625 115.700 -0.667 0.000 2.661 35 S HA 0.124 4.599 4.470 0.008 0.000 0.265 35 S C 1.293 175.559 174.600 -0.557 0.000 1.225 35 S CA -0.765 56.714 58.200 -1.203 0.000 0.986 35 S CB 0.811 63.569 63.200 -0.737 0.000 1.008 35 S HN 0.289 nan 8.310 nan 0.000 0.565 36 V N 1.421 121.069 119.914 -0.444 0.000 2.332 36 V HA -0.110 4.014 4.120 0.008 0.000 0.248 36 V C 2.720 178.747 176.094 -0.111 0.000 1.055 36 V CA 2.391 64.602 62.300 -0.147 0.000 1.038 36 V CB -1.913 29.904 31.823 -0.010 0.000 0.651 36 V HN 1.039 nan 8.190 nan 0.000 0.450 37 G N -0.446 108.283 108.800 -0.118 0.000 2.404 37 G HA2 -0.213 3.751 3.960 0.008 0.000 0.215 37 G HA3 -0.213 3.751 3.960 0.008 0.000 0.215 37 G C 1.697 176.545 174.900 -0.087 0.000 1.174 37 G CA 1.436 46.487 45.100 -0.080 0.000 0.780 37 G HN 0.470 nan 8.290 nan 0.000 0.537 38 T N 1.139 115.617 114.554 -0.126 0.000 2.708 38 T HA -0.167 4.187 4.350 0.008 0.000 0.266 38 T C 2.324 176.965 174.700 -0.098 0.000 1.037 38 T CA 1.579 63.615 62.100 -0.106 0.000 1.146 38 T CB -0.235 68.556 68.868 -0.128 0.000 0.865 38 T HN 0.141 nan 8.240 nan 0.000 0.435 39 M N 1.796 121.319 119.600 -0.129 0.000 2.149 39 M HA 0.058 4.542 4.480 0.008 0.000 0.261 39 M C 2.295 178.554 176.300 -0.068 0.000 1.064 39 M CA 1.287 56.523 55.300 -0.106 0.000 1.102 39 M CB -1.216 31.324 32.600 -0.101 0.000 1.369 39 M HN 0.281 nan 8.290 nan 0.000 0.408 40 G N -0.263 108.506 108.800 -0.051 0.000 2.442 40 G HA2 -0.263 3.702 3.960 0.008 0.000 0.219 40 G HA3 -0.263 3.702 3.960 0.008 0.000 0.219 40 G C 1.454 176.342 174.900 -0.020 0.000 1.141 40 G CA 1.052 46.136 45.100 -0.026 0.000 0.763 40 G HN 0.482 nan 8.290 nan 0.000 0.554 41 N N 0.315 119.002 118.700 -0.023 0.000 2.188 41 N HA -0.035 4.710 4.740 0.008 0.000 0.184 41 N C 2.359 177.879 175.510 0.017 0.000 1.018 41 N CA 0.543 53.592 53.050 -0.003 0.000 0.858 41 N CB -0.217 38.272 38.487 0.003 0.000 0.989 41 N HN 0.101 nan 8.380 nan 0.000 0.426 42 R N 0.921 121.416 120.500 -0.008 0.000 2.062 42 R HA 0.077 4.422 4.340 0.008 0.000 0.231 42 R C 2.330 178.628 176.300 -0.004 0.000 1.136 42 R CA 0.589 56.689 56.100 -0.001 0.000 0.948 42 R CB -1.157 29.044 30.300 -0.165 0.000 0.845 42 R HN 0.295 nan 8.270 nan 0.000 0.430 43 L N 0.912 122.112 121.223 -0.037 0.000 2.141 43 L HA -0.163 4.181 4.340 0.008 0.000 0.209 43 L C 2.577 179.447 176.870 -0.001 0.000 1.094 43 L CA 0.946 55.778 54.840 -0.014 0.000 0.763 43 L CB -0.431 41.636 42.059 0.013 0.000 0.908 43 L HN 0.114 nan 8.230 nan 0.000 0.437 44 Q N 0.884 120.684 119.800 0.001 0.000 2.112 44 Q HA -0.239 4.106 4.340 0.008 0.000 0.206 44 Q C 2.195 178.197 176.000 0.004 0.000 0.987 44 Q CA 1.746 57.549 55.803 -0.001 0.000 0.858 44 Q CB -0.202 28.535 28.738 -0.002 0.000 0.905 44 Q HN 0.248 nan 8.270 nan 0.000 0.420 45 R N -0.210 120.305 120.500 0.025 0.000 2.119 45 R HA -0.163 4.182 4.340 0.008 0.000 0.246 45 R C 1.915 178.225 176.300 0.016 0.000 1.146 45 R CA 1.870 57.987 56.100 0.029 0.000 0.962 45 R CB -0.618 29.733 30.300 0.085 0.000 0.863 45 R HN 0.571 nan 8.270 nan 0.000 0.442 46 I N -1.514 119.065 120.570 0.016 0.000 3.806 46 I HA 0.164 4.339 4.170 0.008 0.000 0.321 46 I C -0.613 175.481 176.117 -0.039 0.000 1.315 46 I CA -0.187 61.110 61.300 -0.005 0.000 1.148 46 I CB -0.054 37.947 38.000 0.002 0.000 1.028 46 I HN -0.071 nan 8.210 nan 0.000 0.415 47 K N 1.008 121.389 120.400 -0.032 0.000 3.490 47 K HA -0.120 4.204 4.320 0.008 0.000 0.273 47 K C -0.697 175.862 176.600 -0.068 0.000 0.916 47 K CA 0.219 56.480 56.287 -0.043 0.000 0.718 47 K CB -1.389 31.086 32.500 -0.042 0.000 1.477 47 K HN 0.368 nan 8.250 nan 0.000 0.452 48 V N 0.916 120.790 119.914 -0.067 0.000 2.495 48 V HA 0.136 4.261 4.120 0.008 0.000 0.298 48 V C 0.517 176.597 176.094 -0.025 0.000 1.031 48 V CA -0.817 61.435 62.300 -0.080 0.000 0.871 48 V CB 1.711 33.459 31.823 -0.124 0.000 0.988 48 V HN 0.361 nan 8.190 nan 0.000 0.432 49 E N 3.977 124.166 120.200 -0.018 0.000 2.415 49 E HA -0.061 4.294 4.350 0.008 0.000 0.263 49 E C 0.519 177.137 176.600 0.030 0.000 0.995 49 E CA 0.030 56.433 56.400 0.004 0.000 0.915 49 E CB 0.362 30.064 29.700 0.004 0.000 0.951 49 E HN 0.743 nan 8.360 nan 0.000 0.449 50 N N 4.187 122.903 118.700 0.027 0.000 3.103 50 N HA -0.011 4.734 4.740 0.008 0.000 0.305 50 N C -0.893 174.647 175.510 0.049 0.000 1.232 50 N CA -0.214 52.858 53.050 0.037 0.000 1.190 50 N CB 0.272 38.770 38.487 0.018 0.000 1.461 50 N HN 0.283 nan 8.380 nan 0.000 0.538 51 T N 0.886 115.481 114.554 0.068 0.000 2.897 51 T HA -0.018 4.337 4.350 0.008 0.000 0.294 51 T C 1.327 176.083 174.700 0.094 0.000 1.004 51 T CA -0.325 61.821 62.100 0.075 0.000 1.106 51 T CB 1.597 70.514 68.868 0.081 0.000 0.949 51 T HN 0.494 nan 8.240 nan 0.000 0.520 52 E N 1.871 122.125 120.200 0.091 0.000 2.130 52 E HA -0.228 4.126 4.350 0.008 0.000 0.196 52 E C 1.709 178.379 176.600 0.117 0.000 0.998 52 E CA 1.437 57.902 56.400 0.109 0.000 0.806 52 E CB 0.096 29.856 29.700 0.101 0.000 0.738 52 E HN 0.598 nan 8.360 nan 0.000 0.459 53 E N 0.684 120.948 120.200 0.106 0.000 2.106 53 E HA -0.164 4.191 4.350 0.008 0.000 0.192 53 E C 1.676 178.376 176.600 0.167 0.000 0.984 53 E CA 1.286 57.758 56.400 0.119 0.000 0.806 53 E CB -0.199 29.560 29.700 0.098 0.000 0.750 53 E HN 0.244 nan 8.360 nan 0.000 0.458 54 N N 0.340 119.152 118.700 0.188 0.000 2.106 54 N HA -0.092 4.653 4.740 0.008 0.000 0.188 54 N C 1.754 177.435 175.510 0.285 0.000 1.029 54 N CA 1.105 54.337 53.050 0.304 0.000 0.848 54 N CB -0.211 38.435 38.487 0.264 0.000 1.007 54 N HN 0.180 nan 8.380 nan 0.000 0.423 55 R N 0.667 121.280 120.500 0.189 0.000 2.080 55 R HA -0.079 4.266 4.340 0.008 0.000 0.236 55 R C 2.251 178.631 176.300 0.132 0.000 1.137 55 R CA 1.124 57.309 56.100 0.143 0.000 0.943 55 R CB -0.315 30.064 30.300 0.131 0.000 0.846 55 R HN 0.245 nan 8.270 nan 0.000 0.431 56 R N 1.215 121.821 120.500 0.176 0.000 2.120 56 R HA -0.172 4.172 4.340 0.008 0.000 0.234 56 R C 2.051 178.464 176.300 0.188 0.000 1.123 56 R CA 1.610 57.859 56.100 0.248 0.000 0.975 56 R CB 0.037 30.455 30.300 0.197 0.000 0.866 56 R HN 0.378 nan 8.270 nan 0.000 0.446 57 Q N -0.744 119.134 119.800 0.129 0.000 2.020 57 Q HA -0.160 4.184 4.340 0.008 0.000 0.198 57 Q C 1.872 177.718 176.000 -0.257 0.000 0.974 57 Q CA 1.675 57.517 55.803 0.064 0.000 0.829 57 Q CB -0.224 28.668 28.738 0.258 0.000 0.894 57 Q HN 0.293 nan 8.270 nan 0.000 0.433 58 F N 1.527 121.087 119.950 -0.649 0.000 2.126 58 F HA -0.189 4.343 4.527 0.009 0.000 0.299 58 F C 2.038 177.363 175.800 -0.791 0.000 1.096 58 F CA 1.488 58.814 58.000 -1.124 0.000 1.255 58 F CB 0.097 38.315 39.000 -1.303 0.000 0.997 58 F HN -0.140 nan 8.300 nan 0.000 0.479 59 R N 0.095 120.163 120.500 -0.720 0.000 2.115 59 R HA -0.168 4.177 4.340 0.008 0.000 0.230 59 R C 2.259 177.670 176.300 -1.481 0.000 1.111 59 R CA 1.430 56.820 56.100 -1.184 0.000 0.976 59 R CB -0.548 29.297 30.300 -0.758 0.000 0.870 59 R HN 0.458 nan 8.270 nan 0.000 0.445 60 E N 1.109 120.806 120.200 -0.840 0.000 2.085 60 E HA -0.228 4.127 4.350 0.008 0.000 0.194 60 E C 1.732 178.036 176.600 -0.492 0.000 0.994 60 E CA 1.347 57.461 56.400 -0.478 0.000 0.801 60 E CB -0.047 29.668 29.700 0.025 0.000 0.743 60 E HN 0.301 nan 8.360 nan 0.000 0.453 61 I N 0.816 121.021 120.570 -0.607 0.000 2.113 61 I HA -0.313 3.862 4.170 0.008 0.000 0.238 61 I C 2.494 178.277 176.117 -0.557 0.000 1.070 61 I CA 0.984 61.975 61.300 -0.514 0.000 1.332 61 I CB -0.347 37.308 38.000 -0.574 0.000 1.044 61 I HN 0.205 nan 8.210 nan 0.000 0.402 62 L N 0.146 120.816 121.223 -0.922 0.000 1.978 62 L HA -0.263 4.082 4.340 0.008 0.000 0.218 62 L C 2.494 179.096 176.870 -0.447 0.000 1.075 62 L CA 1.900 56.225 54.840 -0.857 0.000 0.767 62 L CB -0.902 40.370 42.059 -1.312 0.000 0.890 62 L HN 0.229 nan 8.230 nan 0.000 0.434 63 F N -0.344 119.357 119.950 -0.415 0.000 2.771 63 F HA -0.063 4.468 4.527 0.007 0.000 0.299 63 F C 2.264 177.978 175.800 -0.144 0.000 1.177 63 F CA 0.273 58.118 58.000 -0.258 0.000 1.450 63 F CB -0.406 38.382 39.000 -0.353 0.000 1.114 63 F HN 0.177 nan 8.300 nan 0.000 0.587 64 S N -1.021 114.664 115.700 -0.024 0.000 2.557 64 S HA 0.156 4.630 4.470 0.008 0.000 0.223 64 S C 0.456 175.073 174.600 0.028 0.000 0.969 64 S CA -0.381 57.833 58.200 0.023 0.000 0.927 64 S CB -0.696 62.507 63.200 0.004 0.000 0.806 64 S HN 0.066 nan 8.310 nan 0.000 0.489 65 V N 2.651 122.592 119.914 0.045 0.000 3.332 65 V HA 0.063 4.188 4.120 0.008 0.000 0.305 65 V C 0.550 176.675 176.094 0.052 0.000 1.114 65 V CA 0.019 62.356 62.300 0.062 0.000 1.194 65 V CB 0.625 32.535 31.823 0.146 0.000 1.027 65 V HN 0.556 nan 8.190 nan 0.000 0.492 66 D N 2.801 123.221 120.400 0.034 0.000 2.488 66 D HA -0.014 4.631 4.640 0.008 0.000 0.238 66 D C 1.306 177.620 176.300 0.023 0.000 1.138 66 D CA 0.945 54.959 54.000 0.023 0.000 0.873 66 D CB 1.438 42.245 40.800 0.012 0.000 1.183 66 D HN 0.609 nan 8.370 nan 0.000 0.458 67 S N 2.024 117.738 115.700 0.023 0.000 2.409 67 S HA -0.282 4.193 4.470 0.008 0.000 0.237 67 S C 1.832 176.440 174.600 0.014 0.000 1.060 67 S CA 1.837 60.050 58.200 0.021 0.000 1.052 67 S CB -0.344 62.865 63.200 0.015 0.000 0.871 67 S HN 0.718 nan 8.310 nan 0.000 0.465 68 S N 0.848 116.551 115.700 0.005 0.000 2.584 68 S HA 0.071 4.546 4.470 0.008 0.000 0.240 68 S C 1.419 176.011 174.600 -0.013 0.000 0.975 68 S CA 0.338 58.536 58.200 -0.003 0.000 0.949 68 S CB -0.591 62.604 63.200 -0.008 0.000 0.761 68 S HN 0.589 nan 8.310 nan 0.000 0.536 69 I N 2.783 123.347 120.570 -0.011 0.000 2.830 69 I HA -0.139 4.036 4.170 0.008 0.000 0.263 69 I C 1.570 177.689 176.117 0.003 0.000 1.230 69 I CA 1.165 62.447 61.300 -0.031 0.000 1.480 69 I CB -0.375 37.612 38.000 -0.020 0.000 1.095 69 I HN 0.470 nan 8.210 nan 0.000 0.455 70 N N 0.135 118.844 118.700 0.014 0.000 2.521 70 N HA -0.168 4.576 4.740 0.008 0.000 0.188 70 N C 1.344 176.862 175.510 0.013 0.000 1.146 70 N CA 0.526 53.587 53.050 0.019 0.000 0.893 70 N CB -0.357 38.140 38.487 0.017 0.000 0.975 70 N HN 0.443 nan 8.380 nan 0.000 0.451 71 Q N -0.730 119.075 119.800 0.008 0.000 2.331 71 Q HA 0.176 4.521 4.340 0.008 0.000 0.203 71 Q C 0.824 176.840 176.000 0.026 0.000 0.944 71 Q CA 0.855 56.664 55.803 0.011 0.000 0.892 71 Q CB 0.287 29.027 28.738 0.003 0.000 0.983 71 Q HN 0.413 nan 8.270 nan 0.000 0.482 72 S N -0.487 115.235 115.700 0.036 0.000 2.665 72 S HA 0.177 4.652 4.470 0.008 0.000 0.240 72 S C 0.409 175.104 174.600 0.158 0.000 1.081 72 S CA -0.135 58.121 58.200 0.093 0.000 0.887 72 S CB 0.878 64.105 63.200 0.045 0.000 0.805 72 S HN 0.094 nan 8.310 nan 0.000 0.486 73 I N 2.568 123.196 120.570 0.097 0.000 2.307 73 I HA 0.343 4.518 4.170 0.008 0.000 0.289 73 I C 1.308 177.439 176.117 0.023 0.000 1.021 73 I CA -0.104 61.257 61.300 0.101 0.000 1.224 73 I CB 0.487 38.584 38.000 0.162 0.000 1.376 73 I HN 0.241 nan 8.210 nan 0.000 0.470 74 G N 4.510 113.277 108.800 -0.056 0.000 2.838 74 G HA2 0.383 4.347 3.960 0.008 0.000 0.210 74 G HA3 0.383 4.347 3.960 0.008 0.000 0.210 74 G C 0.593 175.463 174.900 -0.049 0.000 1.153 74 G CA 0.326 45.386 45.100 -0.066 0.000 0.778 74 G HN 0.745 nan 8.290 nan 0.000 0.539 75 G N -1.640 107.142 108.800 -0.030 0.000 2.623 75 G HA2 0.499 4.464 3.960 0.008 0.000 0.290 75 G HA3 0.499 4.464 3.960 0.008 0.000 0.290 75 G C -2.202 172.789 174.900 0.151 0.000 1.437 75 G CA -0.410 44.739 45.100 0.082 0.000 0.798 75 G HN 0.428 nan 8.290 nan 0.000 0.488 76 V N 0.712 120.763 119.914 0.228 0.000 2.711 76 V HA 0.418 4.543 4.120 0.008 0.000 0.304 76 V C -0.488 175.651 176.094 0.076 0.000 1.097 76 V CA -0.486 61.887 62.300 0.121 0.000 0.906 76 V CB 1.651 33.448 31.823 -0.042 0.000 1.015 76 V HN 0.700 nan 8.190 nan 0.000 0.427 77 I N 5.532 126.167 120.570 0.109 0.000 2.353 77 I HA 0.513 4.688 4.170 0.008 0.000 0.293 77 I C -0.519 175.584 176.117 -0.024 0.000 0.992 77 I CA -0.316 60.985 61.300 0.002 0.000 1.268 77 I CB 1.344 39.411 38.000 0.111 0.000 1.387 77 I HN 0.367 nan 8.210 nan 0.000 0.478 78 L N 5.278 126.441 121.223 -0.100 0.000 2.323 78 L HA 0.516 4.861 4.340 0.008 0.000 0.265 78 L C -0.621 176.281 176.870 0.053 0.000 1.012 78 L CA -0.781 54.050 54.840 -0.015 0.000 0.820 78 L CB 1.939 43.937 42.059 -0.103 0.000 1.334 78 L HN 0.374 nan 8.230 nan 0.000 0.427 79 F N 0.327 120.278 119.950 0.001 0.000 2.379 79 F HA 0.247 4.779 4.527 0.009 0.000 0.332 79 F C 1.684 177.551 175.800 0.113 0.000 1.096 79 F CA -0.040 57.990 58.000 0.049 0.000 1.105 79 F CB 0.619 39.659 39.000 0.067 0.000 1.189 79 F HN 0.490 nan 8.300 nan 0.000 0.515 80 H N 3.437 121.970 119.070 -0.894 0.000 2.394 80 H HA -0.223 4.338 4.556 0.008 0.000 0.297 80 H C 1.904 177.132 175.328 -0.168 0.000 1.113 80 H CA 2.427 58.220 56.048 -0.424 0.000 1.277 80 H CB 0.137 29.612 29.762 -0.478 0.000 1.370 80 H HN 0.894 nan 8.280 nan 0.000 0.506 81 E N 0.018 120.099 120.200 -0.198 0.000 2.023 81 E HA -0.157 4.198 4.350 0.008 0.000 0.196 81 E C 1.899 178.588 176.600 0.149 0.000 1.003 81 E CA 2.062 58.530 56.400 0.113 0.000 0.809 81 E CB -0.277 29.562 29.700 0.232 0.000 0.755 81 E HN 0.344 nan 8.360 nan 0.000 0.449 82 T N 1.691 116.363 114.554 0.196 0.000 2.778 82 T HA -0.188 4.167 4.350 0.008 0.000 0.269 82 T C 1.794 176.559 174.700 0.109 0.000 1.050 82 T CA 1.333 63.588 62.100 0.258 0.000 1.137 82 T CB -0.342 68.725 68.868 0.331 0.000 0.860 82 T HN 0.184 nan 8.240 nan 0.000 0.468 83 L N -0.025 121.136 121.223 -0.103 0.000 2.362 83 L HA 0.059 4.404 4.340 0.008 0.000 0.219 83 L C 0.970 177.449 176.870 -0.653 0.000 1.134 83 L CA 1.423 56.020 54.840 -0.404 0.000 0.807 83 L CB -0.418 41.257 42.059 -0.640 0.000 0.927 83 L HN 0.296 nan 8.230 nan 0.000 0.447 84 Y N -1.294 118.944 120.300 -0.104 0.000 2.584 84 Y HA 0.338 4.892 4.550 0.007 0.000 0.254 84 Y C 0.909 176.741 175.900 -0.113 0.000 1.177 84 Y CA -0.591 57.448 58.100 -0.102 0.000 1.216 84 Y CB 0.045 38.437 38.460 -0.113 0.000 1.172 84 Y HN 0.205 nan 8.280 nan 0.000 0.529 85 Q N 0.631 120.378 119.800 -0.088 0.000 2.199 85 Q HA 0.451 4.796 4.340 0.008 0.000 0.232 85 Q C -0.614 174.991 176.000 -0.658 0.000 0.969 85 Q CA -0.652 54.970 55.803 -0.301 0.000 0.925 85 Q CB 1.365 29.911 28.738 -0.319 0.000 1.198 85 Q HN 0.113 nan 8.270 nan 0.000 0.494 86 K N 0.418 120.399 120.400 -0.697 0.000 2.375 86 K HA 0.241 4.565 4.320 0.008 0.000 0.249 86 K C -1.100 175.133 176.600 -0.613 0.000 0.942 86 K CA -0.860 55.046 56.287 -0.635 0.000 0.806 86 K CB 1.530 33.883 32.500 -0.246 0.000 1.227 86 K HN 0.451 nan 8.250 nan 0.000 0.430 87 D N 0.186 120.442 120.400 -0.240 0.000 2.253 87 D HA -0.101 4.544 4.640 0.008 0.000 0.232 87 D C 0.376 176.689 176.300 0.021 0.000 1.354 87 D CA 0.776 54.833 54.000 0.095 0.000 0.884 87 D CB 0.490 41.322 40.800 0.053 0.000 1.247 87 D HN 0.341 nan 8.370 nan 0.000 0.512 88 S N -0.704 115.037 115.700 0.069 0.000 2.786 88 S HA -0.051 4.424 4.470 0.008 0.000 0.223 88 S C 0.486 175.105 174.600 0.032 0.000 0.956 88 S CA 0.143 58.371 58.200 0.047 0.000 0.961 88 S CB -0.227 63.008 63.200 0.058 0.000 0.784 88 S HN 0.392 nan 8.310 nan 0.000 0.519 89 Q N -1.133 118.682 119.800 0.025 0.000 2.074 89 Q HA 0.346 4.691 4.340 0.008 0.000 0.265 89 Q C 0.585 176.587 176.000 0.003 0.000 0.855 89 Q CA 0.004 55.817 55.803 0.016 0.000 1.083 89 Q CB -0.021 28.731 28.738 0.023 0.000 1.260 89 Q HN 0.234 nan 8.270 nan 0.000 0.427 90 G N 1.997 110.787 108.800 -0.017 0.000 2.168 90 G HA2 -0.360 3.605 3.960 0.008 0.000 0.257 90 G HA3 -0.360 3.605 3.960 0.008 0.000 0.257 90 G C -0.067 174.818 174.900 -0.025 0.000 0.997 90 G CA 0.872 45.954 45.100 -0.030 0.000 0.708 90 G HN 0.385 nan 8.290 nan 0.000 0.520 91 K N 0.371 120.765 120.400 -0.011 0.000 2.183 91 K HA 0.597 4.922 4.320 0.008 0.000 0.274 91 K C 0.872 177.465 176.600 -0.011 0.000 1.009 91 K CA -0.999 55.291 56.287 0.005 0.000 0.888 91 K CB 0.381 32.902 32.500 0.035 0.000 1.078 91 K HN 0.164 nan 8.250 nan 0.000 0.459 92 L N 5.591 126.800 121.223 -0.022 0.000 2.540 92 L HA -0.049 4.296 4.340 0.008 0.000 0.276 92 L C 1.112 178.025 176.870 0.071 0.000 1.212 92 L CA -0.345 54.468 54.840 -0.044 0.000 0.893 92 L CB 0.085 42.117 42.059 -0.044 0.000 1.138 92 L HN 0.783 nan 8.230 nan 0.000 0.491 93 F N 2.475 122.412 119.950 -0.021 0.000 2.120 93 F HA -0.245 4.286 4.527 0.008 0.000 0.300 93 F C 2.501 178.200 175.800 -0.169 0.000 1.095 93 F CA 1.789 59.769 58.000 -0.033 0.000 1.249 93 F CB -0.738 38.284 39.000 0.035 0.000 0.995 93 F HN 0.583 nan 8.300 nan 0.000 0.480 94 R N 0.421 120.921 120.500 0.001 0.000 2.152 94 R HA -0.140 4.205 4.340 0.008 0.000 0.232 94 R C 1.605 177.851 176.300 -0.090 0.000 1.117 94 R CA 1.711 57.734 56.100 -0.129 0.000 0.981 94 R CB -0.647 29.533 30.300 -0.200 0.000 0.870 94 R HN 0.190 nan 8.270 nan 0.000 0.451 95 N N 1.018 119.693 118.700 -0.042 0.000 2.270 95 N HA -0.033 4.712 4.740 0.008 0.000 0.181 95 N C 1.869 177.375 175.510 -0.007 0.000 1.016 95 N CA 1.159 54.195 53.050 -0.024 0.000 0.870 95 N CB -0.079 38.401 38.487 -0.011 0.000 0.979 95 N HN 0.300 nan 8.380 nan 0.000 0.431 96 I N 1.015 121.599 120.570 0.023 0.000 2.252 96 I HA -0.220 3.955 4.170 0.008 0.000 0.245 96 I C 2.047 178.156 176.117 -0.013 0.000 1.102 96 I CA 0.773 62.092 61.300 0.032 0.000 1.385 96 I CB -0.187 37.873 38.000 0.099 0.000 1.064 96 I HN 0.025 nan 8.210 nan 0.000 0.414 97 L N 0.603 121.775 121.223 -0.084 0.000 1.994 97 L HA -0.259 4.086 4.340 0.008 0.000 0.208 97 L C 2.652 179.481 176.870 -0.068 0.000 1.071 97 L CA 1.596 56.361 54.840 -0.125 0.000 0.745 97 L CB -0.677 41.216 42.059 -0.278 0.000 0.892 97 L HN 0.208 nan 8.230 nan 0.000 0.431 98 K N 0.510 120.870 120.400 -0.067 0.000 2.063 98 K HA -0.226 4.099 4.320 0.008 0.000 0.208 98 K C 1.887 178.476 176.600 -0.018 0.000 1.048 98 K CA 1.784 58.049 56.287 -0.038 0.000 0.928 98 K CB -0.015 32.460 32.500 -0.042 0.000 0.713 98 K HN 0.398 nan 8.250 nan 0.000 0.442 99 E N 0.448 120.641 120.200 -0.011 0.000 2.204 99 E HA -0.143 4.212 4.350 0.008 0.000 0.194 99 E C 1.054 177.655 176.600 0.003 0.000 0.989 99 E CA 0.956 57.356 56.400 -0.001 0.000 0.824 99 E CB 0.073 29.776 29.700 0.005 0.000 0.756 99 E HN 0.374 nan 8.360 nan 0.000 0.477 100 K N 0.395 120.797 120.400 0.003 0.000 2.591 100 K HA 0.122 4.447 4.320 0.008 0.000 0.197 100 K C 0.745 177.350 176.600 0.007 0.000 1.026 100 K CA 0.450 56.742 56.287 0.010 0.000 1.127 100 K CB 0.143 32.655 32.500 0.019 0.000 0.871 100 K HN 0.162 nan 8.250 nan 0.000 0.507 101 G N 2.112 110.914 108.800 0.002 0.000 2.246 101 G HA2 -0.253 3.711 3.960 0.008 0.000 0.273 101 G HA3 -0.253 3.711 3.960 0.008 0.000 0.273 101 G C -0.102 174.801 174.900 0.004 0.000 1.055 101 G CA -0.153 44.949 45.100 0.003 0.000 0.851 101 G HN 0.386 nan 8.290 nan 0.000 0.500 102 I N 0.396 120.967 120.570 0.001 0.000 2.389 102 I HA 0.313 4.487 4.170 0.008 0.000 0.288 102 I C 0.774 176.900 176.117 0.015 0.000 0.999 102 I CA -1.243 60.061 61.300 0.007 0.000 1.129 102 I CB 1.810 39.811 38.000 0.002 0.000 1.288 102 I HN -0.118 nan 8.210 nan 0.000 0.444 103 V N 6.960 126.907 119.914 0.054 0.000 2.655 103 V HA 0.087 4.212 4.120 0.008 0.000 0.300 103 V C 0.335 176.535 176.094 0.177 0.000 1.044 103 V CA -0.345 62.029 62.300 0.122 0.000 1.095 103 V CB 1.294 33.229 31.823 0.187 0.000 0.952 103 V HN 0.408 nan 8.190 nan 0.000 0.485 104 V N 4.098 124.038 119.914 0.043 0.000 2.370 104 V HA 0.702 4.827 4.120 0.008 0.000 0.283 104 V C 0.727 176.503 176.094 -0.530 0.000 1.023 104 V CA -0.099 62.102 62.300 -0.165 0.000 0.857 104 V CB 1.278 32.974 31.823 -0.211 0.000 0.985 104 V HN 1.026 nan 8.190 nan 0.000 0.443 105 G N 3.458 111.612 108.800 -1.077 0.000 2.491 105 G HA2 0.718 4.682 3.960 0.008 0.000 0.327 105 G HA3 0.718 4.682 3.960 0.008 0.000 0.327 105 G C -1.399 173.048 174.900 -0.756 0.000 1.189 105 G CA -0.478 43.570 45.100 -1.752 0.000 0.956 105 G HN 0.529 nan 8.290 nan 0.000 0.491 106 I N -0.593 119.630 120.570 -0.579 0.000 2.619 106 I HA 0.415 4.590 4.170 0.008 0.000 0.292 106 I C -0.162 175.826 176.117 -0.216 0.000 1.100 106 I CA -1.799 59.242 61.300 -0.431 0.000 1.043 106 I CB 2.030 39.585 38.000 -0.741 0.000 1.239 106 I HN 0.467 nan 8.210 nan 0.000 0.420 107 K N 6.684 127.039 120.400 -0.075 0.000 2.412 107 K HA 0.245 4.570 4.320 0.008 0.000 0.284 107 K C -0.233 176.395 176.600 0.046 0.000 1.046 107 K CA 0.132 56.436 56.287 0.029 0.000 0.999 107 K CB 0.473 33.049 32.500 0.127 0.000 0.941 107 K HN 0.814 nan 8.250 nan 0.000 0.474 108 L N 2.735 124.015 121.223 0.095 0.000 2.642 108 L HA 0.085 4.429 4.340 0.008 0.000 0.233 108 L C 0.288 177.198 176.870 0.068 0.000 1.077 108 L CA -0.285 54.679 54.840 0.207 0.000 0.879 108 L CB 0.148 42.481 42.059 0.457 0.000 1.151 108 L HN 0.758 nan 8.230 nan 0.000 0.495 109 D N -0.456 119.787 120.400 -0.263 0.000 2.339 109 D HA 0.038 4.683 4.640 0.008 0.000 0.245 109 D C -0.006 175.996 176.300 -0.497 0.000 1.115 109 D CA -0.147 53.286 54.000 -0.946 0.000 0.917 109 D CB 0.672 40.553 40.800 -1.532 0.000 1.192 109 D HN 0.006 nan 8.370 nan 0.000 0.428 110 Q N 0.930 120.450 119.800 -0.466 0.000 2.462 110 Q HA 0.421 4.766 4.340 0.008 0.000 0.395 110 Q C 0.080 175.967 176.000 -0.188 0.000 0.911 110 Q CA -0.561 55.115 55.803 -0.210 0.000 1.112 110 Q CB 0.994 29.674 28.738 -0.097 0.000 1.350 110 Q HN 0.840 nan 8.270 nan 0.000 0.407 111 G N -0.022 108.635 108.800 -0.238 0.000 2.846 111 G HA2 -0.158 3.806 3.960 0.008 0.000 0.660 111 G HA3 -0.158 3.806 3.960 0.008 0.000 0.660 111 G C 0.079 174.890 174.900 -0.149 0.000 1.464 111 G CA -0.708 44.291 45.100 -0.169 0.000 0.891 111 G HN 0.472 nan 8.290 nan 0.000 0.552 112 G N -0.768 107.973 108.800 -0.099 0.000 2.537 112 G HA2 0.850 4.815 3.960 0.008 0.000 0.273 112 G HA3 0.850 4.815 3.960 0.008 0.000 0.273 112 G C 0.187 175.068 174.900 -0.031 0.000 1.189 112 G CA 0.469 45.533 45.100 -0.059 0.000 0.881 112 G HN 2.199 nan 8.290 nan 0.000 0.535 113 A N 1.629 124.444 122.820 -0.009 0.000 2.402 113 A HA 0.760 5.085 4.320 0.008 0.000 0.291 113 A C -2.674 174.915 177.584 0.009 0.000 1.051 113 A CA -1.336 50.703 52.037 0.004 0.000 0.716 113 A CB 1.966 20.976 19.000 0.016 0.000 1.223 113 A HN 0.536 nan 8.150 nan 0.000 0.425 114 P HA 0.185 nan 4.420 nan 0.000 0.268 114 P C -0.795 176.513 177.300 0.014 0.000 1.204 114 P CA -0.060 63.045 63.100 0.009 0.000 0.768 114 P CB 0.688 32.392 31.700 0.007 0.000 0.842 115 L N 3.255 124.487 121.223 0.015 0.000 2.259 115 L HA 0.375 4.720 4.340 0.008 0.000 0.288 115 L C 0.805 177.683 176.870 0.014 0.000 1.051 115 L CA -0.763 54.087 54.840 0.017 0.000 0.824 115 L CB -0.177 41.893 42.059 0.018 0.000 1.206 115 L HN 0.428 nan 8.230 nan 0.000 0.429 116 A N 3.026 125.854 122.820 0.014 0.000 2.477 116 A HA 0.499 4.824 4.320 0.008 0.000 0.246 116 A C 1.202 178.793 177.584 0.013 0.000 1.078 116 A CA 0.489 52.533 52.037 0.012 0.000 0.770 116 A CB -0.206 18.801 19.000 0.012 0.000 1.011 116 A HN 1.345 nan 8.150 nan 0.000 0.494 117 G N 1.566 110.374 108.800 0.012 0.000 2.171 117 G HA2 -0.079 3.885 3.960 0.008 0.000 0.238 117 G HA3 -0.079 3.885 3.960 0.008 0.000 0.238 117 G C 0.152 175.061 174.900 0.014 0.000 1.039 117 G CA 0.407 45.514 45.100 0.012 0.000 0.759 117 G HN 1.248 nan 8.290 nan 0.000 0.501 118 T N -0.396 114.167 114.554 0.014 0.000 2.909 118 T HA 0.496 4.851 4.350 0.008 0.000 0.299 118 T C -0.263 174.446 174.700 0.016 0.000 1.073 118 T CA -0.466 61.643 62.100 0.016 0.000 0.999 118 T CB 1.364 70.241 68.868 0.015 0.000 1.098 118 T HN 0.341 nan 8.240 nan 0.000 0.477 119 N N 2.502 121.213 118.700 0.018 0.000 2.508 119 N HA 0.128 4.873 4.740 0.008 0.000 0.253 119 N C -0.024 175.496 175.510 0.016 0.000 1.145 119 N CA 0.029 53.089 53.050 0.018 0.000 0.973 119 N CB -0.498 38.001 38.487 0.021 0.000 1.305 119 N HN 0.654 nan 8.380 nan 0.000 0.506 120 K N 0.364 120.773 120.400 0.014 0.000 3.088 120 K HA -0.238 4.087 4.320 0.008 0.000 0.273 120 K C -0.699 175.908 176.600 0.011 0.000 1.111 120 K CA 0.878 57.172 56.287 0.012 0.000 0.803 120 K CB -1.206 31.302 32.500 0.012 0.000 1.226 120 K HN 0.696 nan 8.250 nan 0.000 0.485 121 E N 0.672 120.879 120.200 0.012 0.000 2.319 121 E HA 0.287 4.641 4.350 0.008 0.000 0.268 121 E C 0.761 177.368 176.600 0.012 0.000 1.050 121 E CA -0.072 56.335 56.400 0.012 0.000 0.878 121 E CB 1.283 30.991 29.700 0.014 0.000 1.066 121 E HN 0.327 nan 8.360 nan 0.000 0.406 122 T N -1.086 113.475 114.554 0.011 0.000 2.807 122 T HA 0.628 4.983 4.350 0.008 0.000 0.277 122 T C 0.159 174.873 174.700 0.023 0.000 1.006 122 T CA -0.637 61.471 62.100 0.013 0.000 1.006 122 T CB 1.698 70.568 68.868 0.002 0.000 1.274 122 T HN 0.398 nan 8.240 nan 0.000 0.569 123 T N -0.373 114.199 114.554 0.030 0.000 2.604 123 T HA 0.733 5.087 4.350 0.008 0.000 0.267 123 T C -0.968 173.767 174.700 0.058 0.000 0.923 123 T CA -0.713 61.422 62.100 0.058 0.000 1.077 123 T CB 0.681 69.595 68.868 0.076 0.000 1.392 123 T HN 0.678 nan 8.240 nan 0.000 0.531 124 I N 0.937 121.584 120.570 0.128 0.000 2.607 124 I HA 0.290 4.465 4.170 0.008 0.000 0.290 124 I C -0.536 175.685 176.117 0.172 0.000 1.129 124 I CA -0.621 60.721 61.300 0.070 0.000 1.042 124 I CB 2.355 40.355 38.000 -0.001 0.000 1.242 124 I HN 0.455 nan 8.210 nan 0.000 0.421 125 Q N 3.677 123.479 119.800 0.004 0.000 2.221 125 Q HA 0.650 4.995 4.340 0.008 0.000 0.242 125 Q C 0.638 176.657 176.000 0.033 0.000 0.940 125 Q CA -0.162 55.683 55.803 0.070 0.000 0.896 125 Q CB 1.804 30.544 28.738 0.002 0.000 1.226 125 Q HN 0.990 nan 8.270 nan 0.000 0.463 126 G N 0.174 109.106 108.800 0.221 0.000 2.870 126 G HA2 -0.147 3.818 3.960 0.008 0.000 0.216 126 G HA3 -0.147 3.818 3.960 0.008 0.000 0.216 126 G C 0.503 175.657 174.900 0.422 0.000 0.973 126 G CA -0.387 44.859 45.100 0.243 0.000 0.807 126 G HN 0.495 nan 8.290 nan 0.000 0.573 127 L N 0.834 122.288 121.223 0.386 0.000 2.209 127 L HA 0.227 4.572 4.340 0.008 0.000 0.207 127 L C 0.466 177.430 176.870 0.157 0.000 1.094 127 L CA 0.244 55.231 54.840 0.245 0.000 0.790 127 L CB -0.235 41.907 42.059 0.139 0.000 0.932 127 L HN 0.039 nan 8.230 nan 0.000 0.447 128 D N 1.059 121.536 120.400 0.129 0.000 2.450 128 D HA 0.215 4.860 4.640 0.008 0.000 0.247 128 D C 1.205 177.549 176.300 0.074 0.000 1.162 128 D CA 1.267 55.315 54.000 0.081 0.000 0.879 128 D CB 1.040 41.877 40.800 0.061 0.000 1.163 128 D HN 0.312 nan 8.370 nan 0.000 0.472 129 G N 1.734 110.568 108.800 0.056 0.000 2.179 129 G HA2 -0.343 3.622 3.960 0.008 0.000 0.260 129 G HA3 -0.343 3.622 3.960 0.008 0.000 0.260 129 G C 1.025 175.960 174.900 0.058 0.000 0.977 129 G CA 0.435 45.560 45.100 0.041 0.000 0.641 129 G HN 0.496 nan 8.290 nan 0.000 0.533 130 L N 1.415 122.697 121.223 0.100 0.000 2.012 130 L HA 0.069 4.414 4.340 0.008 0.000 0.210 130 L C 2.745 179.677 176.870 0.104 0.000 1.073 130 L CA 3.256 58.182 54.840 0.144 0.000 0.748 130 L CB -0.955 41.216 42.059 0.187 0.000 0.891 130 L HN 0.292 nan 8.230 nan 0.000 0.431 131 S N -0.952 114.788 115.700 0.066 0.000 2.370 131 S HA -0.209 4.265 4.470 0.008 0.000 0.226 131 S C 1.766 176.382 174.600 0.026 0.000 1.033 131 S CA 1.596 59.822 58.200 0.044 0.000 1.011 131 S CB -0.181 63.036 63.200 0.028 0.000 0.852 131 S HN 0.581 nan 8.310 nan 0.000 0.457 132 E N 0.735 120.940 120.200 0.009 0.000 2.107 132 E HA 0.009 4.364 4.350 0.008 0.000 0.191 132 E C 2.283 178.845 176.600 -0.062 0.000 0.982 132 E CA 0.764 57.151 56.400 -0.021 0.000 0.809 132 E CB -0.126 29.558 29.700 -0.025 0.000 0.756 132 E HN 0.368 nan 8.360 nan 0.000 0.459 133 R N -0.116 120.345 120.500 -0.064 0.000 2.081 133 R HA -0.094 4.251 4.340 0.008 0.000 0.235 133 R C 2.283 178.503 176.300 -0.133 0.000 1.131 133 R CA 1.460 57.450 56.100 -0.184 0.000 0.960 133 R CB -0.600 29.671 30.300 -0.048 0.000 0.856 133 R HN 0.264 nan 8.270 nan 0.000 0.436 134 C N 0.017 119.377 119.300 0.101 0.000 2.440 134 C HA -0.029 4.436 4.460 0.008 0.000 0.278 134 C C 2.918 177.986 174.990 0.130 0.000 1.295 134 C CA 0.579 59.731 59.018 0.223 0.000 1.738 134 C CB -0.982 26.855 27.740 0.161 0.000 1.987 134 C HN 0.586 nan 8.230 nan 0.000 0.492 135 A N 0.301 123.148 122.820 0.046 0.000 1.908 135 A HA -0.281 4.044 4.320 0.008 0.000 0.218 135 A C 2.098 179.694 177.584 0.021 0.000 1.181 135 A CA 2.378 54.432 52.037 0.028 0.000 0.627 135 A CB -0.669 18.334 19.000 0.005 0.000 0.818 135 A HN 0.595 nan 8.150 nan 0.000 0.445 136 Q N -1.368 118.413 119.800 -0.032 0.000 2.049 136 Q HA -0.135 4.210 4.340 0.008 0.000 0.198 136 Q C 1.757 177.784 176.000 0.045 0.000 0.971 136 Q CA 1.903 57.678 55.803 -0.046 0.000 0.833 136 Q CB -0.591 28.048 28.738 -0.166 0.000 0.896 136 Q HN 0.656 nan 8.270 nan 0.000 0.434 137 Y N 0.393 120.729 120.300 0.059 0.000 2.274 137 Y HA -0.111 4.443 4.550 0.007 0.000 0.290 137 Y C 2.148 178.045 175.900 -0.005 0.000 1.145 137 Y CA 1.370 59.489 58.100 0.032 0.000 1.203 137 Y CB -0.456 38.017 38.460 0.022 0.000 0.984 137 Y HN 0.107 nan 8.280 nan 0.000 0.533 138 K N 0.985 121.491 120.400 0.178 0.000 2.026 138 K HA -0.149 4.176 4.320 0.008 0.000 0.208 138 K C 1.854 178.492 176.600 0.063 0.000 1.048 138 K CA 1.560 57.901 56.287 0.091 0.000 0.929 138 K CB -0.247 32.295 32.500 0.069 0.000 0.713 138 K HN 0.148 nan 8.250 nan 0.000 0.439 139 K N 0.194 120.632 120.400 0.063 0.000 2.152 139 K HA -0.127 4.198 4.320 0.008 0.000 0.206 139 K C 0.794 177.421 176.600 0.045 0.000 1.048 139 K CA 1.475 57.789 56.287 0.044 0.000 0.933 139 K CB -0.077 32.445 32.500 0.038 0.000 0.721 139 K HN 0.186 nan 8.250 nan 0.000 0.447 140 D N -0.798 119.644 120.400 0.069 0.000 2.336 140 D HA 0.047 4.692 4.640 0.008 0.000 0.229 140 D C 0.794 177.084 176.300 -0.017 0.000 1.061 140 D CA 0.582 54.609 54.000 0.046 0.000 0.875 140 D CB 0.654 41.520 40.800 0.110 0.000 0.904 140 D HN 0.413 nan 8.370 nan 0.000 0.525 141 G N -0.267 108.526 108.800 -0.012 0.000 2.144 141 G HA2 -0.244 3.720 3.960 0.008 0.000 0.218 141 G HA3 -0.244 3.720 3.960 0.008 0.000 0.218 141 G C 0.252 175.114 174.900 -0.062 0.000 0.988 141 G CA -0.025 45.053 45.100 -0.038 0.000 0.659 141 G HN 0.254 nan 8.290 nan 0.000 0.522 142 V N 1.035 120.916 119.914 -0.056 0.000 2.509 142 V HA 0.481 4.606 4.120 0.008 0.000 0.284 142 V C 0.489 176.553 176.094 -0.049 0.000 1.047 142 V CA -0.007 62.224 62.300 -0.115 0.000 0.952 142 V CB 1.708 33.423 31.823 -0.180 0.000 0.988 142 V HN 0.225 nan 8.190 nan 0.000 0.469 143 D N 3.109 123.483 120.400 -0.044 0.000 2.469 143 D HA 0.228 4.873 4.640 0.008 0.000 0.213 143 D C -0.300 176.101 176.300 0.169 0.000 1.135 143 D CA 0.520 54.561 54.000 0.069 0.000 0.834 143 D CB 0.926 41.801 40.800 0.125 0.000 1.009 143 D HN 0.512 nan 8.370 nan 0.000 0.507 144 F N -1.168 118.772 119.950 -0.017 0.000 2.693 144 F HA 0.692 5.223 4.527 0.007 0.000 0.309 144 F C -0.462 175.345 175.800 0.010 0.000 1.129 144 F CA -1.212 56.786 58.000 -0.003 0.000 0.948 144 F CB 1.069 40.065 39.000 -0.006 0.000 1.315 144 F HN -0.211 nan 8.300 nan 0.000 0.447 145 G N 0.959 109.884 108.800 0.208 0.000 2.714 145 G HA2 0.649 4.614 3.960 0.008 0.000 0.292 145 G HA3 0.649 4.614 3.960 0.008 0.000 0.292 145 G C -2.161 172.956 174.900 0.360 0.000 1.308 145 G CA -1.068 44.136 45.100 0.174 0.000 0.964 145 G HN 0.722 nan 8.290 nan 0.000 0.484 146 K N -0.243 120.359 120.400 0.337 0.000 2.498 146 K HA 0.371 4.696 4.320 0.008 0.000 0.254 146 K C -2.314 174.384 176.600 0.164 0.000 0.933 146 K CA -0.779 55.681 56.287 0.288 0.000 0.806 146 K CB 2.645 35.252 32.500 0.179 0.000 1.301 146 K HN 0.594 nan 8.250 nan 0.000 0.432 147 W N 5.791 126.959 121.300 -0.220 0.000 2.884 147 W HA 0.355 5.020 4.660 0.007 0.000 0.336 147 W C -1.447 174.896 176.519 -0.293 0.000 1.038 147 W CA -0.547 56.464 57.345 -0.556 0.000 1.247 147 W CB 1.249 29.721 29.460 -1.646 0.000 1.351 147 W HN 0.703 nan 8.180 nan 0.000 0.446 148 R N 4.361 124.677 120.500 -0.305 0.000 2.338 148 R HA 0.729 5.074 4.340 0.008 0.000 0.317 148 R C -0.872 175.377 176.300 -0.084 0.000 0.968 148 R CA -0.158 55.879 56.100 -0.106 0.000 0.849 148 R CB 1.377 31.608 30.300 -0.115 0.000 1.128 148 R HN 0.379 nan 8.270 nan 0.000 0.448 149 A N 3.553 126.401 122.820 0.046 0.000 2.306 149 A HA 0.608 4.933 4.320 0.008 0.000 0.330 149 A C -0.953 176.636 177.584 0.009 0.000 1.146 149 A CA -0.725 51.343 52.037 0.053 0.000 0.827 149 A CB 1.656 20.709 19.000 0.089 0.000 1.178 149 A HN 0.514 nan 8.150 nan 0.000 0.490 150 V N 2.692 122.607 119.914 0.001 0.000 2.376 150 V HA 0.408 4.533 4.120 0.008 0.000 0.287 150 V C -0.727 175.367 176.094 0.001 0.000 1.015 150 V CA -0.093 62.204 62.300 -0.004 0.000 0.834 150 V CB 0.795 32.609 31.823 -0.015 0.000 1.001 150 V HN 0.712 nan 8.190 nan 0.000 0.428 151 L N 6.228 127.450 121.223 -0.002 0.000 2.346 151 L HA 0.820 5.164 4.340 0.008 0.000 0.276 151 L C -0.099 176.762 176.870 -0.015 0.000 1.006 151 L CA -0.575 54.261 54.840 -0.007 0.000 0.817 151 L CB 1.950 44.002 42.059 -0.012 0.000 1.272 151 L HN 0.659 nan 8.230 nan 0.000 0.421 152 R N 2.437 122.929 120.500 -0.014 0.000 2.888 152 R HA 0.757 5.102 4.340 0.008 0.000 0.266 152 R C -1.104 175.171 176.300 -0.043 0.000 1.020 152 R CA -0.761 55.327 56.100 -0.021 0.000 0.963 152 R CB 1.150 31.454 30.300 0.006 0.000 1.197 152 R HN 0.365 nan 8.270 nan 0.000 0.481 153 I N 0.874 121.397 120.570 -0.078 0.000 2.385 153 I HA 0.771 4.946 4.170 0.008 0.000 0.294 153 I C -0.044 176.067 176.117 -0.010 0.000 0.988 153 I CA -0.420 60.803 61.300 -0.129 0.000 1.265 153 I CB 1.530 39.275 38.000 -0.425 0.000 1.388 153 I HN 0.937 nan 8.210 nan 0.000 0.480 154 A N 4.400 127.239 122.820 0.031 0.000 2.323 154 A HA 0.146 4.471 4.320 0.008 0.000 0.293 154 A C -1.450 176.173 177.584 0.065 0.000 0.991 154 A CA -0.787 51.287 52.037 0.062 0.000 0.559 154 A CB 0.057 19.084 19.000 0.044 0.000 1.486 154 A HN 0.610 nan 8.150 nan 0.000 0.577 155 D N 1.032 121.465 120.400 0.056 0.000 2.451 155 D HA 0.329 4.973 4.640 0.008 0.000 0.254 155 D C 0.592 176.918 176.300 0.043 0.000 1.204 155 D CA 1.627 55.656 54.000 0.050 0.000 0.896 155 D CB -0.131 40.693 40.800 0.039 0.000 1.136 155 D HN 0.581 nan 8.370 nan 0.000 0.499 156 Q N 0.971 120.799 119.800 0.047 0.000 2.494 156 Q HA -0.213 4.132 4.340 0.008 0.000 0.266 156 Q C -0.876 175.147 176.000 0.038 0.000 1.053 156 Q CA 0.567 56.395 55.803 0.041 0.000 1.029 156 Q CB -1.922 26.835 28.738 0.032 0.000 1.423 156 Q HN 0.462 nan 8.270 nan 0.000 0.516 157 C N 0.565 119.890 119.300 0.042 0.000 2.482 157 C HA 0.573 5.038 4.460 0.008 0.000 0.317 157 C C -2.277 172.731 174.990 0.030 0.000 1.197 157 C CA -1.364 57.673 59.018 0.031 0.000 1.432 157 C CB 1.604 29.359 27.740 0.024 0.000 2.062 157 C HN 0.143 nan 8.230 nan 0.000 0.471 158 P HA 0.271 nan 4.420 nan 0.000 0.297 158 P C -0.245 177.074 177.300 0.031 0.000 1.319 158 P CA 0.089 63.200 63.100 0.018 0.000 0.810 158 P CB 1.198 32.900 31.700 0.003 0.000 0.947 159 S N 1.958 117.674 115.700 0.027 0.000 2.596 159 S HA 0.103 4.578 4.470 0.008 0.000 0.260 159 S C 1.280 175.893 174.600 0.023 0.000 1.336 159 S CA -0.020 58.197 58.200 0.028 0.000 0.993 159 S CB -0.167 63.047 63.200 0.024 0.000 0.923 159 S HN 0.369 nan 8.310 nan 0.000 0.567 160 S N 0.747 116.460 115.700 0.023 0.000 2.383 160 S HA -0.091 4.384 4.470 0.008 0.000 0.227 160 S C 1.681 176.289 174.600 0.013 0.000 1.026 160 S CA 0.870 59.080 58.200 0.017 0.000 0.981 160 S CB -0.757 62.454 63.200 0.019 0.000 0.818 160 S HN 0.659 nan 8.310 nan 0.000 0.472 161 L N 2.110 123.342 121.223 0.016 0.000 2.093 161 L HA 0.170 4.515 4.340 0.008 0.000 0.208 161 L C 2.337 179.216 176.870 0.014 0.000 1.085 161 L CA 1.641 56.490 54.840 0.015 0.000 0.755 161 L CB -1.093 40.975 42.059 0.016 0.000 0.904 161 L HN 0.246 nan 8.230 nan 0.000 0.435 162 A N -0.574 122.255 122.820 0.015 0.000 1.968 162 A HA -0.079 4.246 4.320 0.008 0.000 0.217 162 A C 2.273 179.863 177.584 0.011 0.000 1.169 162 A CA 1.763 53.809 52.037 0.015 0.000 0.638 162 A CB -0.688 18.321 19.000 0.015 0.000 0.812 162 A HN 0.490 nan 8.150 nan 0.000 0.446 163 I N -0.674 119.900 120.570 0.006 0.000 2.233 163 I HA -0.252 3.922 4.170 0.008 0.000 0.243 163 I C 2.785 178.897 176.117 -0.008 0.000 1.093 163 I CA 1.544 62.843 61.300 -0.003 0.000 1.380 163 I CB -0.242 37.755 38.000 -0.005 0.000 1.067 163 I HN 0.552 nan 8.210 nan 0.000 0.413 164 Q N 1.121 120.920 119.800 -0.003 0.000 2.002 164 Q HA -0.325 4.020 4.340 0.008 0.000 0.204 164 Q C 2.075 178.072 176.000 -0.006 0.000 0.988 164 Q CA 2.430 58.230 55.803 -0.004 0.000 0.843 164 Q CB -0.138 28.602 28.738 0.004 0.000 0.908 164 Q HN 0.384 nan 8.270 nan 0.000 0.420 165 E N 0.727 120.930 120.200 0.005 0.000 2.072 165 E HA -0.174 4.181 4.350 0.008 0.000 0.191 165 E C 1.683 178.285 176.600 0.003 0.000 0.985 165 E CA 1.799 58.204 56.400 0.009 0.000 0.801 165 E CB -0.373 29.339 29.700 0.020 0.000 0.750 165 E HN 0.419 nan 8.360 nan 0.000 0.452 166 N N 0.101 118.808 118.700 0.012 0.000 2.223 166 N HA -0.134 4.611 4.740 0.008 0.000 0.185 166 N C 1.603 177.093 175.510 -0.033 0.000 1.016 166 N CA 1.381 54.446 53.050 0.024 0.000 0.863 166 N CB -0.240 38.268 38.487 0.035 0.000 0.983 166 N HN 0.342 nan 8.380 nan 0.000 0.429 167 A N 1.477 124.262 122.820 -0.057 0.000 1.930 167 A HA -0.083 4.242 4.320 0.008 0.000 0.217 167 A C 2.046 179.523 177.584 -0.178 0.000 1.175 167 A CA 1.009 52.977 52.037 -0.114 0.000 0.627 167 A CB -0.326 18.617 19.000 -0.095 0.000 0.815 167 A HN 0.282 nan 8.150 nan 0.000 0.443 168 N N 0.320 118.943 118.700 -0.130 0.000 2.188 168 N HA -0.098 4.646 4.740 0.008 0.000 0.184 168 N C 1.967 177.313 175.510 -0.274 0.000 1.018 168 N CA 1.337 54.274 53.050 -0.188 0.000 0.858 168 N CB -0.314 38.154 38.487 -0.032 0.000 0.989 168 N HN 0.471 nan 8.380 nan 0.000 0.426 169 A N 1.547 124.260 122.820 -0.179 0.000 1.930 169 A HA -0.035 4.290 4.320 0.008 0.000 0.217 169 A C 2.356 179.625 177.584 -0.526 0.000 1.175 169 A CA 0.740 52.626 52.037 -0.251 0.000 0.627 169 A CB -0.724 18.240 19.000 -0.060 0.000 0.815 169 A HN 0.173 nan 8.150 nan 0.000 0.443 170 L N -0.715 120.240 121.223 -0.447 0.000 2.129 170 L HA -0.263 4.082 4.340 0.008 0.000 0.212 170 L C 3.035 179.698 176.870 -0.344 0.000 1.087 170 L CA 1.024 55.573 54.840 -0.486 0.000 0.757 170 L CB -0.451 41.455 42.059 -0.256 0.000 0.896 170 L HN 0.479 nan 8.230 nan 0.000 0.434 171 A N -0.293 122.267 122.820 -0.433 0.000 1.841 171 A HA -0.171 4.154 4.320 0.008 0.000 0.214 171 A C 2.375 179.656 177.584 -0.507 0.000 1.195 171 A CA 1.179 52.877 52.037 -0.564 0.000 0.611 171 A CB -0.422 17.944 19.000 -1.056 0.000 0.835 171 A HN 0.211 nan 8.150 nan 0.000 0.443 172 R N -1.331 118.873 120.500 -0.494 0.000 2.097 172 R HA -0.217 4.127 4.340 0.008 0.000 0.236 172 R C 2.121 178.285 176.300 -0.227 0.000 1.135 172 R CA 2.047 58.000 56.100 -0.244 0.000 0.934 172 R CB -1.447 28.750 30.300 -0.171 0.000 0.846 172 R HN 0.752 nan 8.270 nan 0.000 0.431 173 Y N 1.222 121.226 120.300 -0.494 0.000 2.069 173 Y HA -0.328 4.228 4.550 0.010 0.000 0.278 173 Y C 2.279 178.033 175.900 -0.243 0.000 1.175 173 Y CA 2.062 59.882 58.100 -0.468 0.000 1.134 173 Y CB -0.668 37.169 38.460 -1.037 0.000 0.965 173 Y HN 0.132 nan 8.280 nan 0.000 0.498 174 A N -0.671 121.799 122.820 -0.583 0.000 1.933 174 A HA -0.190 4.135 4.320 0.008 0.000 0.218 174 A C 2.505 179.899 177.584 -0.316 0.000 1.175 174 A CA 1.863 53.569 52.037 -0.553 0.000 0.628 174 A CB -1.445 17.396 19.000 -0.265 0.000 0.814 174 A HN 0.581 nan 8.150 nan 0.000 0.444 175 S N -0.292 115.288 115.700 -0.201 0.000 2.353 175 S HA -0.167 4.308 4.470 0.008 0.000 0.222 175 S C 1.898 176.449 174.600 -0.082 0.000 1.035 175 S CA 1.660 59.811 58.200 -0.082 0.000 1.025 175 S CB -0.495 62.700 63.200 -0.007 0.000 0.902 175 S HN 0.506 nan 8.310 nan 0.000 0.440 176 I N 0.920 121.427 120.570 -0.105 0.000 2.208 176 I HA -0.242 3.933 4.170 0.008 0.000 0.245 176 I C 2.538 178.613 176.117 -0.070 0.000 1.097 176 I CA 1.011 62.274 61.300 -0.062 0.000 1.363 176 I CB -0.555 37.425 38.000 -0.033 0.000 1.051 176 I HN 0.421 nan 8.210 nan 0.000 0.413 177 C N 0.210 119.413 119.300 -0.162 0.000 2.413 177 C HA -0.196 4.269 4.460 0.008 0.000 0.277 177 C C 2.811 177.769 174.990 -0.054 0.000 1.265 177 C CA 0.933 59.882 59.018 -0.115 0.000 1.752 177 C CB -1.161 26.433 27.740 -0.245 0.000 1.998 177 C HN 0.529 nan 8.230 nan 0.000 0.489 178 Q N -0.415 119.347 119.800 -0.064 0.000 2.172 178 Q HA -0.139 4.206 4.340 0.008 0.000 0.200 178 Q C 2.291 178.291 176.000 0.000 0.000 0.964 178 Q CA 0.868 56.667 55.803 -0.008 0.000 0.855 178 Q CB -0.187 28.563 28.738 0.020 0.000 0.918 178 Q HN 0.652 nan 8.270 nan 0.000 0.444 179 Q N 0.198 119.995 119.800 -0.005 0.000 2.437 179 Q HA -0.039 4.306 4.340 0.008 0.000 0.210 179 Q C 0.479 176.483 176.000 0.007 0.000 0.972 179 Q CA 0.791 56.595 55.803 0.002 0.000 0.903 179 Q CB 0.158 28.898 28.738 0.005 0.000 0.967 179 Q HN 0.397 nan 8.270 nan 0.000 0.486 180 N N -0.944 117.764 118.700 0.012 0.000 2.351 180 N HA 0.130 4.875 4.740 0.008 0.000 0.254 180 N C 0.359 175.888 175.510 0.032 0.000 1.241 180 N CA 0.561 53.626 53.050 0.025 0.000 0.883 180 N CB 1.583 40.093 38.487 0.039 0.000 1.202 180 N HN 0.227 nan 8.380 nan 0.000 0.512 181 G N 1.110 109.927 108.800 0.027 0.000 2.148 181 G HA2 -0.263 3.702 3.960 0.008 0.000 0.254 181 G HA3 -0.263 3.702 3.960 0.008 0.000 0.254 181 G C -0.075 174.856 174.900 0.051 0.000 0.981 181 G CA 0.076 45.197 45.100 0.035 0.000 0.670 181 G HN 0.281 nan 8.290 nan 0.000 0.528 182 L N 0.426 121.680 121.223 0.050 0.000 2.309 182 L HA 0.587 4.931 4.340 0.008 0.000 0.282 182 L C 0.590 177.505 176.870 0.074 0.000 1.036 182 L CA -1.163 53.719 54.840 0.069 0.000 0.806 182 L CB 1.955 44.049 42.059 0.059 0.000 1.220 182 L HN -0.085 nan 8.230 nan 0.000 0.429 183 V N 5.019 125.012 119.914 0.131 0.000 2.432 183 V HA 0.209 4.333 4.120 0.008 0.000 0.271 183 V C -1.955 174.214 176.094 0.125 0.000 1.046 183 V CA -1.450 60.915 62.300 0.109 0.000 0.945 183 V CB 1.297 33.183 31.823 0.105 0.000 0.992 183 V HN 0.569 nan 8.190 nan 0.000 0.471 184 P HA 0.279 nan 4.420 nan 0.000 0.276 184 P C -0.468 176.920 177.300 0.147 0.000 1.243 184 P CA 0.004 63.116 63.100 0.020 0.000 0.768 184 P CB 0.594 32.177 31.700 -0.195 0.000 0.856 185 I N 3.567 124.306 120.570 0.282 0.000 2.325 185 I HA 0.170 4.344 4.170 0.008 0.000 0.291 185 I C 0.228 176.487 176.117 0.237 0.000 1.019 185 I CA -0.820 60.600 61.300 0.200 0.000 1.302 185 I CB 1.320 39.443 38.000 0.205 0.000 1.401 185 I HN -0.013 nan 8.210 nan 0.000 0.485 186 V N 6.870 126.867 119.914 0.138 0.000 2.364 186 V HA 0.171 4.296 4.120 0.008 0.000 0.272 186 V C 0.282 176.412 176.094 0.060 0.000 1.036 186 V CA -0.369 62.004 62.300 0.122 0.000 0.880 186 V CB 1.249 33.066 31.823 -0.012 0.000 0.991 186 V HN 0.765 nan 8.190 nan 0.000 0.460 187 E N 8.187 128.433 120.200 0.077 0.000 2.489 187 E HA 0.368 4.723 4.350 0.008 0.000 0.232 187 E C -2.714 173.908 176.600 0.037 0.000 0.990 187 E CA -2.012 54.412 56.400 0.041 0.000 0.768 187 E CB 1.859 31.588 29.700 0.049 0.000 1.270 187 E HN 0.423 nan 8.360 nan 0.000 0.423 188 P HA 0.134 nan 4.420 nan 0.000 0.256 188 P C -0.666 176.638 177.300 0.007 0.000 1.689 188 P CA -0.110 62.994 63.100 0.008 0.000 1.124 188 P CB 0.290 31.977 31.700 -0.023 0.000 1.766 189 E N 2.523 122.731 120.200 0.013 0.000 2.354 189 E HA 0.227 4.582 4.350 0.008 0.000 0.269 189 E C -0.916 175.686 176.600 0.003 0.000 1.036 189 E CA -0.674 55.734 56.400 0.013 0.000 0.876 189 E CB 0.764 30.473 29.700 0.015 0.000 1.009 189 E HN 0.040 nan 8.360 nan 0.000 0.416 190 V N 7.264 127.178 119.914 0.000 0.000 2.318 190 V HA 0.171 4.296 4.120 0.008 0.000 0.271 190 V C 0.481 176.567 176.094 -0.014 0.000 1.030 190 V CA -0.570 61.718 62.300 -0.020 0.000 0.844 190 V CB 0.325 32.124 31.823 -0.040 0.000 1.015 190 V HN 0.594 nan 8.190 nan 0.000 0.460 191 I N 4.681 125.246 120.570 -0.008 0.000 2.882 191 I HA 0.358 4.533 4.170 0.008 0.000 0.286 191 I C -1.498 174.632 176.117 0.022 0.000 1.139 191 I CA -1.535 59.767 61.300 0.003 0.000 1.379 191 I CB 0.966 38.974 38.000 0.014 0.000 1.410 191 I HN 0.349 nan 8.210 nan 0.000 0.594 192 P HA 0.168 nan 4.420 nan 0.000 0.255 192 P C -0.367 176.924 177.300 -0.016 0.000 1.248 192 P CA 0.066 63.140 63.100 -0.044 0.000 0.807 192 P CB -0.168 31.348 31.700 -0.306 0.000 1.150 193 D N 0.603 121.045 120.400 0.070 0.000 2.493 193 D HA 0.355 4.999 4.640 0.008 0.000 0.240 193 D C 1.301 177.664 176.300 0.104 0.000 1.142 193 D CA 1.966 56.031 54.000 0.108 0.000 0.872 193 D CB 0.048 40.903 40.800 0.091 0.000 1.173 193 D HN 0.206 nan 8.370 nan 0.000 0.467 194 G N 2.447 111.271 108.800 0.040 0.000 2.422 194 G HA2 -0.078 3.887 3.960 0.008 0.000 0.607 194 G HA3 -0.078 3.887 3.960 0.008 0.000 0.607 194 G C -0.442 174.355 174.900 -0.171 0.000 1.270 194 G CA -0.140 44.958 45.100 -0.003 0.000 0.992 194 G HN 0.569 nan 8.290 nan 0.000 0.499 195 D N -0.938 119.396 120.400 -0.110 0.000 2.440 195 D HA 0.123 4.768 4.640 0.008 0.000 0.216 195 D C 1.059 177.284 176.300 -0.124 0.000 1.150 195 D CA 0.463 54.387 54.000 -0.126 0.000 0.832 195 D CB -0.723 40.066 40.800 -0.019 0.000 0.992 195 D HN 0.954 nan 8.370 nan 0.000 0.502 196 H N 0.095 119.199 119.070 0.056 0.000 2.801 196 H HA 0.207 4.766 4.556 0.005 0.000 0.377 196 H C -0.121 175.266 175.328 0.098 0.000 1.304 196 H CA 0.001 56.111 56.048 0.104 0.000 1.451 196 H CB 0.603 30.378 29.762 0.021 0.000 1.474 196 H HN 0.067 nan 8.280 nan 0.000 0.620 197 D N 0.538 121.108 120.400 0.283 0.000 2.496 197 D HA 0.007 4.652 4.640 0.008 0.000 0.283 197 D C 1.286 177.705 176.300 0.198 0.000 1.214 197 D CA -0.827 53.315 54.000 0.238 0.000 1.089 197 D CB 0.407 41.369 40.800 0.269 0.000 1.141 197 D HN 0.444 nan 8.370 nan 0.000 0.580 198 L N -0.657 120.577 121.223 0.017 0.000 2.240 198 L HA -0.008 4.336 4.340 0.008 0.000 0.211 198 L C 1.922 178.803 176.870 0.018 0.000 1.106 198 L CA 1.438 56.185 54.840 -0.154 0.000 0.793 198 L CB -0.756 40.986 42.059 -0.529 0.000 0.927 198 L HN 0.521 nan 8.230 nan 0.000 0.446 199 E N -1.196 119.066 120.200 0.102 0.000 2.152 199 E HA -0.284 4.071 4.350 0.008 0.000 0.192 199 E C 1.920 178.628 176.600 0.180 0.000 0.983 199 E CA 1.005 57.477 56.400 0.120 0.000 0.818 199 E CB -0.123 29.640 29.700 0.106 0.000 0.758 199 E HN 0.631 nan 8.360 nan 0.000 0.467 200 H N 0.390 119.493 119.070 0.055 0.000 2.363 200 H HA -0.056 4.504 4.556 0.007 0.000 0.301 200 H C 2.268 177.608 175.328 0.020 0.000 1.074 200 H CA 1.458 57.523 56.048 0.027 0.000 1.354 200 H CB -0.825 28.950 29.762 0.021 0.000 1.397 200 H HN 0.256 nan 8.280 nan 0.000 0.516 201 C N 0.726 120.053 119.300 0.043 0.000 2.429 201 C HA -0.104 4.361 4.460 0.008 0.000 0.277 201 C C 2.812 177.814 174.990 0.019 0.000 1.262 201 C CA 1.613 60.578 59.018 -0.089 0.000 1.733 201 C CB -1.093 26.632 27.740 -0.024 0.000 2.010 201 C HN 0.737 nan 8.230 nan 0.000 0.483 202 Q N -1.363 118.485 119.800 0.080 0.000 2.084 202 Q HA -0.265 4.080 4.340 0.008 0.000 0.202 202 Q C 2.089 178.164 176.000 0.125 0.000 0.978 202 Q CA 2.216 58.074 55.803 0.091 0.000 0.844 202 Q CB -0.572 28.221 28.738 0.092 0.000 0.898 202 Q HN 0.860 nan 8.270 nan 0.000 0.426 203 Y N 0.379 120.713 120.300 0.056 0.000 2.070 203 Y HA -0.262 4.291 4.550 0.006 0.000 0.280 203 Y C 2.140 178.069 175.900 0.048 0.000 1.148 203 Y CA 1.882 60.020 58.100 0.065 0.000 1.125 203 Y CB -0.434 38.089 38.460 0.104 0.000 0.975 203 Y HN -0.046 nan 8.280 nan 0.000 0.492 204 V N -0.103 119.947 119.914 0.227 0.000 2.380 204 V HA -0.376 3.749 4.120 0.008 0.000 0.251 204 V C 2.187 178.259 176.094 -0.037 0.000 1.063 204 V CA 2.528 64.855 62.300 0.045 0.000 1.055 204 V CB -1.015 30.789 31.823 -0.032 0.000 0.657 204 V HN 0.578 nan 8.190 nan 0.000 0.455 205 T N -0.808 113.736 114.554 -0.017 0.000 2.904 205 T HA -0.142 4.213 4.350 0.008 0.000 0.267 205 T C 1.720 176.407 174.700 -0.022 0.000 1.059 205 T CA 1.253 63.345 62.100 -0.014 0.000 1.137 205 T CB -0.196 68.677 68.868 0.009 0.000 0.879 205 T HN 0.604 nan 8.240 nan 0.000 0.467 206 E N 0.946 121.120 120.200 -0.042 0.000 2.204 206 E HA -0.119 4.236 4.350 0.008 0.000 0.194 206 E C 2.183 178.728 176.600 -0.092 0.000 0.989 206 E CA 0.768 57.134 56.400 -0.057 0.000 0.824 206 E CB -0.052 29.598 29.700 -0.085 0.000 0.756 206 E HN 0.438 nan 8.360 nan 0.000 0.477 207 K N 0.961 121.270 120.400 -0.151 0.000 2.025 207 K HA -0.113 4.211 4.320 0.008 0.000 0.207 207 K C 2.071 178.629 176.600 -0.070 0.000 1.049 207 K CA 0.969 57.166 56.287 -0.149 0.000 0.933 207 K CB 0.083 32.447 32.500 -0.226 0.000 0.714 207 K HN -0.079 nan 8.250 nan 0.000 0.438 208 V N 1.777 121.660 119.914 -0.052 0.000 2.343 208 V HA -0.246 3.879 4.120 0.008 0.000 0.247 208 V C 2.275 178.362 176.094 -0.013 0.000 1.051 208 V CA 1.611 63.894 62.300 -0.029 0.000 1.036 208 V CB -0.391 31.417 31.823 -0.026 0.000 0.654 208 V HN 0.308 nan 8.190 nan 0.000 0.451 209 L N 0.011 121.242 121.223 0.013 0.000 2.044 209 L HA -0.056 4.289 4.340 0.008 0.000 0.205 209 L C 2.796 179.743 176.870 0.127 0.000 1.075 209 L CA 1.418 56.308 54.840 0.084 0.000 0.747 209 L CB -0.935 41.190 42.059 0.110 0.000 0.903 209 L HN 0.316 nan 8.230 nan 0.000 0.435 210 A N 0.434 123.292 122.820 0.063 0.000 1.892 210 A HA -0.244 4.081 4.320 0.008 0.000 0.218 210 A C 2.523 180.137 177.584 0.050 0.000 1.188 210 A CA 2.067 54.140 52.037 0.061 0.000 0.631 210 A CB -0.825 18.178 19.000 0.005 0.000 0.822 210 A HN 0.414 nan 8.150 nan 0.000 0.447 211 A N -0.832 121.992 122.820 0.008 0.000 1.972 211 A HA 0.048 4.373 4.320 0.008 0.000 0.219 211 A C 2.230 179.792 177.584 -0.037 0.000 1.169 211 A CA 1.664 53.695 52.037 -0.010 0.000 0.635 211 A CB -0.831 18.155 19.000 -0.024 0.000 0.810 211 A HN 0.374 nan 8.150 nan 0.000 0.446 212 V N -1.475 118.396 119.914 -0.072 0.000 2.261 212 V HA -0.290 3.835 4.120 0.008 0.000 0.246 212 V C 2.365 178.285 176.094 -0.291 0.000 1.047 212 V CA 2.154 64.322 62.300 -0.219 0.000 1.015 212 V CB -0.951 30.680 31.823 -0.320 0.000 0.642 212 V HN 0.680 nan 8.190 nan 0.000 0.446 213 Y N 0.422 120.700 120.300 -0.036 0.000 2.263 213 Y HA -0.165 4.390 4.550 0.008 0.000 0.292 213 Y C 2.452 178.341 175.900 -0.018 0.000 1.130 213 Y CA 1.816 59.899 58.100 -0.028 0.000 1.179 213 Y CB -0.418 38.028 38.460 -0.024 0.000 0.998 213 Y HN 0.199 nan 8.280 nan 0.000 0.532 214 K N 0.937 121.400 120.400 0.106 0.000 2.103 214 K HA -0.171 4.154 4.320 0.008 0.000 0.207 214 K C 2.082 178.699 176.600 0.027 0.000 1.048 214 K CA 1.499 57.821 56.287 0.058 0.000 0.930 214 K CB -0.545 31.979 32.500 0.039 0.000 0.716 214 K HN 0.181 nan 8.250 nan 0.000 0.444 215 A N 0.569 123.386 122.820 -0.004 0.000 1.877 215 A HA -0.091 4.234 4.320 0.008 0.000 0.216 215 A C 2.014 179.606 177.584 0.012 0.000 1.186 215 A CA 1.494 53.534 52.037 0.005 0.000 0.620 215 A CB -0.721 18.240 19.000 -0.066 0.000 0.822 215 A HN 0.310 nan 8.150 nan 0.000 0.443 216 L N 0.870 122.046 121.223 -0.079 0.000 2.187 216 L HA -0.165 4.179 4.340 0.008 0.000 0.213 216 L C 2.221 179.095 176.870 0.007 0.000 1.100 216 L CA 1.694 56.490 54.840 -0.073 0.000 0.765 216 L CB -1.163 40.814 42.059 -0.136 0.000 0.904 216 L HN 0.567 nan 8.230 nan 0.000 0.437 217 N N -0.515 118.201 118.700 0.026 0.000 2.216 217 N HA -0.165 4.580 4.740 0.008 0.000 0.183 217 N C 1.202 176.670 175.510 -0.071 0.000 1.017 217 N CA 1.088 54.151 53.050 0.023 0.000 0.861 217 N CB 0.189 38.706 38.487 0.050 0.000 0.986 217 N HN 0.306 nan 8.380 nan 0.000 0.428 218 D N -0.118 120.241 120.400 -0.069 0.000 2.178 218 D HA -0.102 4.543 4.640 0.008 0.000 0.201 218 D C 0.927 176.940 176.300 -0.479 0.000 0.980 218 D CA 1.003 54.884 54.000 -0.199 0.000 0.842 218 D CB -0.356 40.384 40.800 -0.099 0.000 0.948 218 D HN 0.464 nan 8.370 nan 0.000 0.472 219 H N -0.448 118.409 119.070 -0.355 0.000 2.538 219 H HA 0.067 4.628 4.556 0.008 0.000 0.286 219 H C -0.164 174.903 175.328 -0.435 0.000 1.035 219 H CA 0.061 55.869 56.048 -0.400 0.000 1.169 219 H CB -0.107 29.542 29.762 -0.189 0.000 1.417 219 H HN 0.386 nan 8.280 nan 0.000 0.567 220 H N -1.665 117.457 119.070 0.087 0.000 2.791 220 H HA -0.133 4.428 4.556 0.009 0.000 0.302 220 H C -0.029 175.355 175.328 0.093 0.000 1.198 220 H CA 0.041 56.137 56.048 0.079 0.000 1.145 220 H CB -2.166 27.632 29.762 0.059 0.000 1.385 220 H HN 0.040 nan 8.280 nan 0.000 0.409 221 V N 0.320 120.302 119.914 0.113 0.000 2.775 221 V HA 0.015 4.140 4.120 0.008 0.000 0.299 221 V C 0.526 176.725 176.094 0.175 0.000 1.062 221 V CA -0.213 62.153 62.300 0.110 0.000 1.063 221 V CB 0.627 32.466 31.823 0.028 0.000 0.994 221 V HN 0.366 nan 8.190 nan 0.000 0.483 222 Y N 3.905 124.228 120.300 0.039 0.000 2.518 222 Y HA 0.381 4.936 4.550 0.008 0.000 0.344 222 Y C 0.807 176.734 175.900 0.045 0.000 0.982 222 Y CA -0.455 57.672 58.100 0.045 0.000 1.234 222 Y CB 0.427 38.908 38.460 0.035 0.000 1.114 222 Y HN 0.595 nan 8.280 nan 0.000 0.515 223 L N 3.234 124.345 121.223 -0.186 0.000 2.042 223 L HA -0.226 4.119 4.340 0.008 0.000 0.210 223 L C 1.716 178.413 176.870 -0.288 0.000 1.076 223 L CA 1.653 56.410 54.840 -0.138 0.000 0.749 223 L CB -0.169 41.867 42.059 -0.038 0.000 0.893 223 L HN 0.592 nan 8.230 nan 0.000 0.432 224 E N 0.067 119.879 120.200 -0.647 0.000 2.219 224 E HA -0.161 4.194 4.350 0.008 0.000 0.198 224 E C 1.504 177.881 176.600 -0.371 0.000 0.998 224 E CA 1.127 57.167 56.400 -0.600 0.000 0.818 224 E CB -0.260 28.950 29.700 -0.817 0.000 0.741 224 E HN 0.449 nan 8.360 nan 0.000 0.477 225 G N -0.147 108.438 108.800 -0.358 0.000 4.084 225 G HA2 0.225 4.190 3.960 0.008 0.000 0.293 225 G HA3 0.225 4.190 3.960 0.008 0.000 0.293 225 G C -0.297 174.609 174.900 0.009 0.000 1.303 225 G CA -0.190 44.926 45.100 0.027 0.000 1.289 225 G HN -0.016 nan 8.290 nan 0.000 0.609 226 T N -0.414 114.118 114.554 -0.036 0.000 2.816 226 T HA 0.680 5.035 4.350 0.008 0.000 0.299 226 T C -0.993 173.688 174.700 -0.032 0.000 1.230 226 T CA -0.370 61.721 62.100 -0.015 0.000 1.007 226 T CB 1.807 70.673 68.868 -0.004 0.000 1.289 226 T HN 0.046 nan 8.240 nan 0.000 0.508 227 L N 1.191 122.397 121.223 -0.029 0.000 2.341 227 L HA 0.818 5.162 4.340 0.008 0.000 0.254 227 L C -1.623 175.213 176.870 -0.057 0.000 1.040 227 L CA -1.162 53.633 54.840 -0.074 0.000 0.837 227 L CB 2.218 44.200 42.059 -0.128 0.000 1.425 227 L HN 0.448 nan 8.230 nan 0.000 0.414 228 L N 1.523 122.680 121.223 -0.112 0.000 2.436 228 L HA 0.502 4.847 4.340 0.008 0.000 0.268 228 L C -1.036 175.731 176.870 -0.172 0.000 0.974 228 L CA -0.170 54.612 54.840 -0.098 0.000 0.826 228 L CB 1.742 43.743 42.059 -0.098 0.000 1.291 228 L HN 0.529 nan 8.230 nan 0.000 0.406 229 K N 6.948 127.283 120.400 -0.107 0.000 2.592 229 K HA 0.551 4.876 4.320 0.008 0.000 0.212 229 K C -2.863 173.696 176.600 -0.069 0.000 1.013 229 K CA -1.468 54.756 56.287 -0.104 0.000 1.034 229 K CB 1.211 33.702 32.500 -0.016 0.000 1.292 229 K HN 0.439 nan 8.250 nan 0.000 0.521 230 P HA 0.260 nan 4.420 nan 0.000 0.309 230 P C -1.469 175.893 177.300 0.103 0.000 1.302 230 P CA -0.821 62.265 63.100 -0.023 0.000 0.835 230 P CB 1.176 32.834 31.700 -0.070 0.000 1.324 231 N N -0.903 117.870 118.700 0.121 0.000 2.509 231 N HA 0.373 5.118 4.740 0.008 0.000 0.287 231 N C 0.325 175.985 175.510 0.250 0.000 1.121 231 N CA -0.697 52.455 53.050 0.169 0.000 0.977 231 N CB 0.329 38.861 38.487 0.074 0.000 1.167 231 N HN 0.275 nan 8.380 nan 0.000 0.476 232 M N 0.838 120.565 119.600 0.213 0.000 2.232 232 M HA 0.081 4.566 4.480 0.008 0.000 0.321 232 M C -0.453 175.855 176.300 0.013 0.000 1.101 232 M CA -0.523 54.797 55.300 0.034 0.000 1.181 232 M CB 0.777 33.285 32.600 -0.154 0.000 1.432 232 M HN 0.358 nan 8.290 nan 0.000 0.457 233 V N 2.253 122.158 119.914 -0.016 0.000 2.389 233 V HA 0.275 4.400 4.120 0.008 0.000 0.264 233 V C 0.411 176.450 176.094 -0.091 0.000 1.049 233 V CA -0.144 62.138 62.300 -0.030 0.000 0.932 233 V CB 0.038 31.857 31.823 -0.008 0.000 1.011 233 V HN 0.989 nan 8.190 nan 0.000 0.475 234 T N 2.534 117.033 114.554 -0.092 0.000 2.865 234 T HA 0.847 5.202 4.350 0.008 0.000 0.294 234 T C -0.142 174.486 174.700 -0.120 0.000 1.119 234 T CA -0.275 61.736 62.100 -0.148 0.000 1.007 234 T CB 1.981 70.775 68.868 -0.125 0.000 1.225 234 T HN 0.829 nan 8.240 nan 0.000 0.515 235 A N 0.383 123.084 122.820 -0.199 0.000 2.313 235 A HA 0.726 5.051 4.320 0.008 0.000 0.261 235 A C 1.014 178.517 177.584 -0.136 0.000 1.090 235 A CA -0.134 51.844 52.037 -0.097 0.000 0.807 235 A CB -0.637 18.378 19.000 0.025 0.000 1.055 235 A HN 1.418 nan 8.150 nan 0.000 0.492 236 G N -1.330 107.215 108.800 -0.424 0.000 2.594 236 G HA2 0.299 4.264 3.960 0.008 0.000 0.243 236 G HA3 0.299 4.264 3.960 0.008 0.000 0.243 236 G C 0.792 175.548 174.900 -0.241 0.000 1.229 236 G CA 0.023 44.708 45.100 -0.691 0.000 0.843 236 G HN 0.813 nan 8.290 nan 0.000 0.578 237 H N 1.559 120.532 119.070 -0.162 0.000 2.297 237 H HA -0.253 4.306 4.556 0.006 0.000 0.289 237 H C 2.634 177.914 175.328 -0.080 0.000 1.105 237 H CA 2.349 58.342 56.048 -0.090 0.000 1.219 237 H CB -0.198 29.526 29.762 -0.063 0.000 1.351 237 H HN 0.500 nan 8.280 nan 0.000 0.481 238 A N -0.518 122.338 122.820 0.060 0.000 2.267 238 A HA 0.096 4.421 4.320 0.008 0.000 0.213 238 A C 1.391 178.968 177.584 -0.011 0.000 1.192 238 A CA 0.131 52.173 52.037 0.008 0.000 0.851 238 A CB -0.367 18.629 19.000 -0.007 0.000 0.881 238 A HN 0.424 nan 8.150 nan 0.000 0.494 239 C N 1.165 120.438 119.300 -0.045 0.000 2.702 239 C HA 0.284 4.749 4.460 0.008 0.000 0.411 239 C C 2.231 177.237 174.990 0.027 0.000 1.286 239 C CA 1.108 60.121 59.018 -0.009 0.000 1.979 239 C CB 0.166 27.909 27.740 0.004 0.000 2.728 239 C HN 0.657 nan 8.230 nan 0.000 0.652 240 T N 0.919 115.487 114.554 0.023 0.000 3.040 240 T HA 0.167 4.522 4.350 0.008 0.000 0.250 240 T C 0.486 175.176 174.700 -0.016 0.000 1.058 240 T CA 0.037 62.141 62.100 0.007 0.000 0.988 240 T CB -0.103 68.761 68.868 -0.006 0.000 0.993 240 T HN 0.742 nan 8.240 nan 0.000 0.519 241 K N 2.237 122.629 120.400 -0.014 0.000 2.448 241 K HA 0.209 4.534 4.320 0.008 0.000 0.278 241 K C -0.086 176.369 176.600 -0.242 0.000 1.009 241 K CA -0.038 56.137 56.287 -0.186 0.000 0.995 241 K CB 0.476 32.837 32.500 -0.232 0.000 0.917 241 K HN 0.111 nan 8.250 nan 0.000 0.481 242 K N 3.101 123.318 120.400 -0.305 0.000 2.185 242 K HA 0.298 4.623 4.320 0.008 0.000 0.269 242 K C -0.667 175.743 176.600 -0.316 0.000 0.987 242 K CA -0.421 55.766 56.287 -0.166 0.000 0.865 242 K CB 0.915 33.361 32.500 -0.090 0.000 1.090 242 K HN 0.390 nan 8.250 nan 0.000 0.450 243 Y N -0.598 119.702 120.300 -0.001 0.000 2.598 243 Y HA 0.278 4.832 4.550 0.007 0.000 0.340 243 Y C 0.802 176.699 175.900 -0.004 0.000 1.038 243 Y CA -0.766 57.335 58.100 0.001 0.000 1.100 243 Y CB 1.913 40.374 38.460 0.002 0.000 1.281 243 Y HN 0.352 nan 8.280 nan 0.000 0.488 244 T N 3.178 117.826 114.554 0.157 0.000 2.882 244 T HA 0.182 4.537 4.350 0.008 0.000 0.287 244 T C -1.825 172.914 174.700 0.065 0.000 0.992 244 T CA -1.670 60.480 62.100 0.084 0.000 1.076 244 T CB 1.088 69.999 68.868 0.073 0.000 0.961 244 T HN 0.385 nan 8.240 nan 0.000 0.490 245 P HA -0.114 nan 4.420 nan 0.000 0.216 245 P C 1.051 178.353 177.300 0.003 0.000 1.150 245 P CA 1.100 64.198 63.100 -0.003 0.000 0.843 245 P CB 0.272 31.958 31.700 -0.024 0.000 0.787 246 E N -0.591 119.623 120.200 0.024 0.000 2.072 246 E HA -0.179 4.176 4.350 0.008 0.000 0.191 246 E C 2.134 178.754 176.600 0.034 0.000 0.985 246 E CA 1.136 57.553 56.400 0.027 0.000 0.801 246 E CB -0.950 28.771 29.700 0.035 0.000 0.750 246 E HN 0.373 nan 8.360 nan 0.000 0.452 247 Q N -0.014 119.823 119.800 0.061 0.000 2.181 247 Q HA -0.116 4.228 4.340 0.008 0.000 0.205 247 Q C 2.129 178.139 176.000 0.018 0.000 0.980 247 Q CA 1.151 57.001 55.803 0.077 0.000 0.862 247 Q CB -0.051 28.795 28.738 0.180 0.000 0.905 247 Q HN 0.142 nan 8.270 nan 0.000 0.429 248 V N 0.407 120.316 119.914 -0.009 0.000 2.407 248 V HA -0.266 3.859 4.120 0.008 0.000 0.248 248 V C 2.053 178.111 176.094 -0.061 0.000 1.055 248 V CA 1.818 64.079 62.300 -0.066 0.000 1.049 248 V CB -0.629 31.148 31.823 -0.077 0.000 0.662 248 V HN 0.414 nan 8.190 nan 0.000 0.455 249 A N -1.016 121.782 122.820 -0.038 0.000 1.970 249 A HA -0.137 4.188 4.320 0.008 0.000 0.216 249 A C 2.067 179.648 177.584 -0.005 0.000 1.170 249 A CA 1.715 53.730 52.037 -0.037 0.000 0.645 249 A CB -0.408 18.576 19.000 -0.027 0.000 0.816 249 A HN 0.463 nan 8.150 nan 0.000 0.447 250 M N 0.375 119.979 119.600 0.005 0.000 2.132 250 M HA 0.011 4.496 4.480 0.008 0.000 0.263 250 M C 2.109 178.426 176.300 0.028 0.000 1.065 250 M CA 1.751 57.062 55.300 0.017 0.000 1.122 250 M CB -0.520 32.095 32.600 0.025 0.000 1.365 250 M HN 0.346 nan 8.290 nan 0.000 0.411 251 A N -1.105 121.726 122.820 0.018 0.000 1.902 251 A HA -0.137 4.187 4.320 0.008 0.000 0.217 251 A C 2.184 179.795 177.584 0.044 0.000 1.181 251 A CA 2.272 54.325 52.037 0.027 0.000 0.623 251 A CB -1.398 17.594 19.000 -0.013 0.000 0.818 251 A HN 0.568 nan 8.150 nan 0.000 0.443 252 T N -0.214 114.354 114.554 0.024 0.000 2.674 252 T HA -0.120 4.235 4.350 0.008 0.000 0.265 252 T C 1.865 176.636 174.700 0.118 0.000 1.039 252 T CA 1.756 63.890 62.100 0.056 0.000 1.150 252 T CB -0.491 68.365 68.868 -0.020 0.000 0.864 252 T HN 0.160 nan 8.240 nan 0.000 0.427 253 V N 1.565 121.540 119.914 0.101 0.000 2.515 253 V HA -0.146 3.979 4.120 0.008 0.000 0.250 253 V C 2.723 178.898 176.094 0.135 0.000 1.058 253 V CA 1.685 64.071 62.300 0.145 0.000 1.064 253 V CB -1.234 30.657 31.823 0.114 0.000 0.675 253 V HN 0.528 nan 8.190 nan 0.000 0.461 254 T N 0.824 115.446 114.554 0.114 0.000 2.643 254 T HA -0.188 4.166 4.350 0.008 0.000 0.264 254 T C 2.146 177.078 174.700 0.387 0.000 1.045 254 T CA 1.891 64.137 62.100 0.243 0.000 1.155 254 T CB -0.460 68.506 68.868 0.164 0.000 0.863 254 T HN 0.574 nan 8.240 nan 0.000 0.420 255 A N 1.075 124.017 122.820 0.205 0.000 1.883 255 A HA -0.016 4.309 4.320 0.008 0.000 0.217 255 A C 2.343 180.023 177.584 0.159 0.000 1.186 255 A CA 1.363 53.490 52.037 0.149 0.000 0.624 255 A CB -0.912 18.146 19.000 0.096 0.000 0.822 255 A HN 0.476 nan 8.150 nan 0.000 0.444 256 L N -0.448 120.877 121.223 0.170 0.000 2.056 256 L HA -0.183 4.162 4.340 0.008 0.000 0.207 256 L C 2.706 179.746 176.870 0.283 0.000 1.078 256 L CA 1.471 56.362 54.840 0.084 0.000 0.749 256 L CB -0.832 41.172 42.059 -0.092 0.000 0.901 256 L HN 0.753 nan 8.230 nan 0.000 0.433 257 H N 1.189 120.447 119.070 0.315 0.000 2.521 257 H HA -0.059 4.501 4.556 0.008 0.000 0.286 257 H C 1.710 177.142 175.328 0.172 0.000 1.034 257 H CA 0.812 57.078 56.048 0.364 0.000 1.278 257 H CB -0.192 29.726 29.762 0.260 0.000 1.386 257 H HN 0.404 nan 8.280 nan 0.000 0.567 258 R N 1.048 121.497 120.500 -0.085 0.000 2.297 258 R HA 0.059 4.404 4.340 0.008 0.000 0.197 258 R C 1.020 177.286 176.300 -0.056 0.000 0.943 258 R CA 1.089 57.080 56.100 -0.181 0.000 1.038 258 R CB -0.338 29.857 30.300 -0.174 0.000 0.957 258 R HN 0.499 nan 8.270 nan 0.000 0.484 259 T N -3.001 111.551 114.554 -0.003 0.000 2.980 259 T HA 0.215 4.570 4.350 0.008 0.000 0.252 259 T C 0.612 175.238 174.700 -0.123 0.000 0.962 259 T CA -0.274 61.810 62.100 -0.026 0.000 0.932 259 T CB 0.171 69.048 68.868 0.014 0.000 1.188 259 T HN -0.083 nan 8.240 nan 0.000 0.500 260 V N 4.647 124.463 119.914 -0.164 0.000 2.408 260 V HA 0.396 4.520 4.120 0.008 0.000 0.267 260 V C -2.429 173.559 176.094 -0.177 0.000 1.047 260 V CA -1.985 60.032 62.300 -0.472 0.000 0.937 260 V CB 0.735 32.259 31.823 -0.499 0.000 0.999 260 V HN 0.262 nan 8.190 nan 0.000 0.472 261 P HA 0.139 nan 4.420 nan 0.000 0.269 261 P C 0.697 178.084 177.300 0.144 0.000 1.209 261 P CA -0.106 62.947 63.100 -0.078 0.000 0.776 261 P CB 0.795 32.408 31.700 -0.144 0.000 0.876 262 A N 3.110 125.977 122.820 0.079 0.000 2.076 262 A HA -0.167 4.158 4.320 0.008 0.000 0.220 262 A C 2.066 179.668 177.584 0.031 0.000 1.160 262 A CA 1.984 54.011 52.037 -0.016 0.000 0.653 262 A CB -1.512 17.406 19.000 -0.136 0.000 0.801 262 A HN 0.572 nan 8.150 nan 0.000 0.455 263 A N -0.529 122.297 122.820 0.010 0.000 2.067 263 A HA 0.200 4.524 4.320 0.008 0.000 0.219 263 A C 1.055 178.638 177.584 -0.001 0.000 1.158 263 A CA 0.797 52.820 52.037 -0.024 0.000 0.661 263 A CB -0.646 18.318 19.000 -0.061 0.000 0.801 263 A HN 0.317 nan 8.150 nan 0.000 0.452 264 V N 2.414 122.368 119.914 0.067 0.000 2.450 264 V HA 0.035 4.160 4.120 0.008 0.000 0.281 264 V C -0.756 175.402 176.094 0.107 0.000 1.019 264 V CA -0.445 61.885 62.300 0.049 0.000 1.062 264 V CB 0.917 32.737 31.823 -0.005 0.000 0.979 264 V HN 0.407 nan 8.190 nan 0.000 0.477 265 P HA 0.036 nan 4.420 nan 0.000 0.219 265 P C 0.603 177.936 177.300 0.055 0.000 1.150 265 P CA 1.165 64.287 63.100 0.036 0.000 0.814 265 P CB 0.559 32.247 31.700 -0.020 0.000 0.787 266 G N -0.137 108.656 108.800 -0.011 0.000 2.704 266 G HA2 0.571 4.536 3.960 0.008 0.000 0.293 266 G HA3 0.571 4.536 3.960 0.008 0.000 0.293 266 G C -1.819 172.979 174.900 -0.170 0.000 1.421 266 G CA -0.643 44.430 45.100 -0.045 0.000 0.870 266 G HN 0.203 nan 8.290 nan 0.000 0.492 267 I N -0.703 119.725 120.570 -0.236 0.000 2.439 267 I HA 0.647 4.822 4.170 0.008 0.000 0.285 267 I C -1.124 174.710 176.117 -0.472 0.000 1.021 267 I CA -0.782 60.256 61.300 -0.437 0.000 1.091 267 I CB 1.396 39.000 38.000 -0.659 0.000 1.242 267 I HN 0.390 nan 8.210 nan 0.000 0.439 268 C N 6.988 126.045 119.300 -0.404 0.000 2.271 268 C HA 0.512 4.976 4.460 0.008 0.000 0.323 268 C C -0.009 174.858 174.990 -0.206 0.000 1.245 268 C CA -0.538 58.313 59.018 -0.280 0.000 1.548 268 C CB -0.311 27.293 27.740 -0.226 0.000 2.214 268 C HN 0.658 nan 8.230 nan 0.000 0.477 269 F N 3.687 123.680 119.950 0.072 0.000 2.484 269 F HA 0.383 4.914 4.527 0.007 0.000 0.360 269 F C 0.787 176.767 175.800 0.299 0.000 1.101 269 F CA -0.556 57.544 58.000 0.166 0.000 1.251 269 F CB 0.586 39.715 39.000 0.215 0.000 1.132 269 F HN 0.493 nan 8.300 nan 0.000 0.570 270 L N 0.774 122.215 121.223 0.364 0.000 2.439 270 L HA 0.448 4.793 4.340 0.008 0.000 0.261 270 L C 0.835 177.835 176.870 0.217 0.000 1.153 270 L CA -0.037 54.974 54.840 0.284 0.000 0.808 270 L CB 0.831 42.984 42.059 0.157 0.000 1.126 270 L HN 0.618 nan 8.230 nan 0.000 0.460 271 S N -0.597 115.120 115.700 0.027 0.000 2.511 271 S HA 0.216 4.691 4.470 0.008 0.000 0.214 271 S C 1.363 175.901 174.600 -0.104 0.000 0.997 271 S CA 0.073 58.140 58.200 -0.223 0.000 0.908 271 S CB -0.697 62.056 63.200 -0.745 0.000 0.803 271 S HN 1.532 nan 8.310 nan 0.000 0.504 272 G N 1.316 110.102 108.800 -0.024 0.000 2.410 272 G HA2 0.095 4.059 3.960 0.008 0.000 0.286 272 G HA3 0.095 4.059 3.960 0.008 0.000 0.286 272 G C 1.049 175.944 174.900 -0.009 0.000 0.884 272 G CA 0.435 45.533 45.100 -0.003 0.000 1.130 272 G HN 1.787 nan 8.290 nan 0.000 0.492 273 G N -1.089 107.715 108.800 0.006 0.000 2.278 273 G HA2 -0.217 3.747 3.960 0.008 0.000 0.210 273 G HA3 -0.217 3.747 3.960 0.008 0.000 0.210 273 G C 0.626 175.525 174.900 -0.001 0.000 1.000 273 G CA 0.261 45.383 45.100 0.037 0.000 0.635 273 G HN 0.798 nan 8.290 nan 0.000 0.495 274 M N 2.983 122.553 119.600 -0.050 0.000 2.252 274 M HA 0.330 4.815 4.480 0.008 0.000 0.348 274 M C 1.553 177.801 176.300 -0.087 0.000 1.334 274 M CA 0.602 55.859 55.300 -0.071 0.000 1.071 274 M CB 0.736 33.265 32.600 -0.118 0.000 1.763 274 M HN 0.689 nan 8.290 nan 0.000 0.452 275 S N 2.490 118.145 115.700 -0.074 0.000 2.549 275 S HA -0.055 4.420 4.470 0.008 0.000 0.278 275 S C 0.822 175.377 174.600 -0.075 0.000 1.344 275 S CA -0.089 58.064 58.200 -0.078 0.000 1.025 275 S CB 0.510 63.673 63.200 -0.060 0.000 0.851 275 S HN 0.787 nan 8.310 nan 0.000 0.530 276 E N 0.597 120.772 120.200 -0.042 0.000 2.130 276 E HA -0.229 4.126 4.350 0.008 0.000 0.196 276 E C 1.837 178.400 176.600 -0.061 0.000 0.998 276 E CA 1.565 57.948 56.400 -0.029 0.000 0.806 276 E CB -0.134 29.582 29.700 0.027 0.000 0.738 276 E HN 0.789 nan 8.360 nan 0.000 0.459 277 E N 0.980 121.152 120.200 -0.047 0.000 2.107 277 E HA -0.149 4.206 4.350 0.008 0.000 0.191 277 E C 1.468 178.020 176.600 -0.080 0.000 0.982 277 E CA 1.066 57.434 56.400 -0.054 0.000 0.809 277 E CB -0.065 29.633 29.700 -0.002 0.000 0.756 277 E HN 0.161 nan 8.360 nan 0.000 0.459 278 D N -0.179 120.178 120.400 -0.071 0.000 2.144 278 D HA -0.098 4.547 4.640 0.008 0.000 0.200 278 D C 1.645 177.886 176.300 -0.098 0.000 0.978 278 D CA 1.402 55.356 54.000 -0.077 0.000 0.833 278 D CB -0.301 40.462 40.800 -0.062 0.000 0.961 278 D HN 0.276 nan 8.370 nan 0.000 0.470 279 A N 0.274 123.017 122.820 -0.128 0.000 2.015 279 A HA -0.117 4.208 4.320 0.008 0.000 0.219 279 A C 2.297 179.889 177.584 0.014 0.000 1.163 279 A CA 1.622 53.575 52.037 -0.139 0.000 0.646 279 A CB -0.547 18.159 19.000 -0.490 0.000 0.806 279 A HN 0.179 nan 8.150 nan 0.000 0.448 280 T N 0.497 114.999 114.554 -0.087 0.000 2.735 280 T HA -0.027 4.328 4.350 0.008 0.000 0.256 280 T C 1.830 176.417 174.700 -0.188 0.000 1.042 280 T CA 1.325 63.290 62.100 -0.225 0.000 1.147 280 T CB -0.431 68.117 68.868 -0.533 0.000 0.865 280 T HN 0.379 nan 8.240 nan 0.000 0.421 281 L N 1.475 122.608 121.223 -0.151 0.000 2.043 281 L HA -0.198 4.146 4.340 0.008 0.000 0.212 281 L C 2.539 179.368 176.870 -0.068 0.000 1.075 281 L CA 1.125 55.899 54.840 -0.110 0.000 0.752 281 L CB -0.817 41.151 42.059 -0.152 0.000 0.891 281 L HN 0.233 nan 8.230 nan 0.000 0.432 282 N N 0.084 118.741 118.700 -0.073 0.000 2.106 282 N HA -0.153 4.592 4.740 0.008 0.000 0.188 282 N C 1.792 177.253 175.510 -0.082 0.000 1.029 282 N CA 1.101 54.101 53.050 -0.083 0.000 0.848 282 N CB -0.399 38.020 38.487 -0.114 0.000 1.007 282 N HN 0.174 nan 8.380 nan 0.000 0.423 283 L N 1.677 122.876 121.223 -0.040 0.000 2.056 283 L HA -0.046 4.299 4.340 0.008 0.000 0.207 283 L C 1.768 178.654 176.870 0.026 0.000 1.078 283 L CA 1.620 56.452 54.840 -0.013 0.000 0.749 283 L CB -1.212 40.910 42.059 0.104 0.000 0.901 283 L HN 0.066 nan 8.230 nan 0.000 0.433 284 N N -0.123 118.602 118.700 0.041 0.000 2.069 284 N HA -0.190 4.555 4.740 0.008 0.000 0.191 284 N C 1.837 177.389 175.510 0.070 0.000 1.031 284 N CA 1.833 54.939 53.050 0.093 0.000 0.852 284 N CB -0.296 38.297 38.487 0.176 0.000 1.018 284 N HN 0.507 nan 8.380 nan 0.000 0.423 285 A N 0.366 123.206 122.820 0.034 0.000 1.902 285 A HA -0.078 4.246 4.320 0.008 0.000 0.217 285 A C 2.306 179.902 177.584 0.018 0.000 1.181 285 A CA 1.128 53.180 52.037 0.025 0.000 0.623 285 A CB -0.791 18.210 19.000 0.002 0.000 0.818 285 A HN 0.405 nan 8.150 nan 0.000 0.443 286 I N -0.159 120.407 120.570 -0.007 0.000 2.264 286 I HA -0.310 3.864 4.170 0.008 0.000 0.248 286 I C 2.078 178.242 176.117 0.078 0.000 1.111 286 I CA 1.750 63.057 61.300 0.012 0.000 1.382 286 I CB -0.438 37.528 38.000 -0.058 0.000 1.060 286 I HN 0.400 nan 8.210 nan 0.000 0.418 287 N N 0.237 118.990 118.700 0.089 0.000 2.396 287 N HA -0.040 4.705 4.740 0.008 0.000 0.180 287 N C 1.233 176.788 175.510 0.075 0.000 1.028 287 N CA 0.700 53.811 53.050 0.102 0.000 0.893 287 N CB 0.092 38.643 38.487 0.107 0.000 0.967 287 N HN 0.288 nan 8.380 nan 0.000 0.440 288 L N -0.381 120.879 121.223 0.062 0.000 2.667 288 L HA 0.263 4.608 4.340 0.008 0.000 0.232 288 L C 0.137 177.028 176.870 0.035 0.000 1.138 288 L CA -0.558 54.311 54.840 0.048 0.000 0.921 288 L CB 0.096 42.186 42.059 0.050 0.000 1.180 288 L HN 0.171 nan 8.230 nan 0.000 0.487 289 C N 3.738 123.059 119.300 0.036 0.000 2.648 289 C HA 0.181 4.646 4.460 0.008 0.000 0.415 289 C C -1.100 173.892 174.990 0.003 0.000 1.366 289 C CA -1.206 57.824 59.018 0.020 0.000 1.756 289 C CB 0.067 27.819 27.740 0.020 0.000 2.549 289 C HN 0.201 nan 8.230 nan 0.000 0.597 290 P HA 0.160 nan 4.420 nan 0.000 0.232 290 P C -0.608 176.666 177.300 -0.044 0.000 1.738 290 P CA 0.203 63.293 63.100 -0.017 0.000 0.948 290 P CB -0.190 31.506 31.700 -0.007 0.000 1.943 291 L N 2.237 123.415 121.223 -0.075 0.000 2.327 291 L HA 0.622 4.967 4.340 0.008 0.000 0.258 291 L C -2.354 174.436 176.870 -0.132 0.000 1.024 291 L CA -2.899 51.849 54.840 -0.153 0.000 0.825 291 L CB 1.613 43.501 42.059 -0.285 0.000 1.386 291 L HN -0.109 nan 8.230 nan 0.000 0.417 292 P HA 0.149 nan 4.420 nan 0.000 0.264 292 P C -1.101 176.058 177.300 -0.235 0.000 1.183 292 P CA 0.224 63.243 63.100 -0.134 0.000 0.763 292 P CB 0.216 31.888 31.700 -0.048 0.000 0.807 293 K N 3.659 123.833 120.400 -0.377 0.000 3.098 293 K HA 0.162 4.487 4.320 0.008 0.000 0.170 293 K C -1.868 174.247 176.600 -0.808 0.000 1.106 293 K CA -0.975 54.973 56.287 -0.564 0.000 0.864 293 K CB 1.336 33.780 32.500 -0.094 0.000 1.047 293 K HN 0.354 nan 8.250 nan 0.000 0.609 294 P HA -0.124 nan 4.420 nan 0.000 0.231 294 P C -0.593 176.328 177.300 -0.631 0.000 1.158 294 P CA 0.711 63.268 63.100 -0.905 0.000 0.763 294 P CB 0.146 31.288 31.700 -0.930 0.000 0.805 295 W N -0.426 120.861 121.300 -0.022 0.000 2.962 295 W HA 0.436 5.101 4.660 0.010 0.000 0.341 295 W C -0.008 176.495 176.519 -0.026 0.000 1.155 295 W CA -1.331 55.991 57.345 -0.037 0.000 1.165 295 W CB 0.459 29.884 29.460 -0.057 0.000 1.435 295 W HN -0.434 nan 8.180 nan 0.000 0.546 296 K N 1.736 122.290 120.400 0.257 0.000 2.414 296 K HA 0.299 4.624 4.320 0.008 0.000 0.272 296 K C -0.509 176.197 176.600 0.177 0.000 0.993 296 K CA -0.254 56.124 56.287 0.152 0.000 0.964 296 K CB 0.570 33.097 32.500 0.046 0.000 0.925 296 K HN 0.433 nan 8.250 nan 0.000 0.487 297 L N 1.466 122.797 121.223 0.180 0.000 2.377 297 L HA 0.255 4.599 4.340 0.008 0.000 0.270 297 L C 0.251 177.237 176.870 0.194 0.000 0.991 297 L CA -0.210 54.758 54.840 0.214 0.000 0.851 297 L CB 1.689 43.959 42.059 0.352 0.000 1.218 297 L HN 0.619 nan 8.230 nan 0.000 0.420 298 S N 1.995 117.763 115.700 0.114 0.000 3.081 298 S HA 0.744 5.219 4.470 0.008 0.000 0.316 298 S C -1.115 173.559 174.600 0.123 0.000 1.089 298 S CA -0.457 57.795 58.200 0.087 0.000 0.897 298 S CB 1.087 64.182 63.200 -0.175 0.000 1.358 298 S HN 0.279 nan 8.310 nan 0.000 0.678 299 F N 0.361 120.187 119.950 -0.208 0.000 2.541 299 F HA 0.868 5.400 4.527 0.007 0.000 0.331 299 F C -0.066 175.565 175.800 -0.282 0.000 1.057 299 F CA -1.015 56.687 58.000 -0.497 0.000 0.975 299 F CB 1.524 39.688 39.000 -1.394 0.000 1.246 299 F HN 0.329 nan 8.300 nan 0.000 0.484 300 S N 1.722 117.446 115.700 0.039 0.000 2.381 300 S HA 0.417 4.892 4.470 0.008 0.000 0.193 300 S C -1.775 173.089 174.600 0.439 0.000 1.287 300 S CA -0.289 57.983 58.200 0.119 0.000 1.199 300 S CB -0.409 62.837 63.200 0.076 0.000 1.214 300 S HN 0.672 nan 8.310 nan 0.000 0.444 301 Y N 1.942 122.424 120.300 0.304 0.000 2.335 301 Y HA 0.461 5.016 4.550 0.009 0.000 0.338 301 Y C 1.386 177.387 175.900 0.168 0.000 0.977 301 Y CA -1.142 57.099 58.100 0.236 0.000 1.114 301 Y CB 1.996 40.595 38.460 0.232 0.000 1.182 301 Y HN 0.660 nan 8.280 nan 0.000 0.463 302 G N 2.942 111.885 108.800 0.239 0.000 2.682 302 G HA2 -0.043 3.922 3.960 0.008 0.000 0.221 302 G HA3 -0.043 3.922 3.960 0.008 0.000 0.221 302 G C 1.244 176.166 174.900 0.037 0.000 1.386 302 G CA -0.056 45.108 45.100 0.107 0.000 0.909 302 G HN 0.569 nan 8.290 nan 0.000 0.558 303 R N 0.601 121.120 120.500 0.033 0.000 2.073 303 R HA 0.096 4.441 4.340 0.008 0.000 0.234 303 R C 2.903 179.367 176.300 0.274 0.000 1.134 303 R CA 1.354 57.503 56.100 0.081 0.000 0.952 303 R CB -0.537 30.040 30.300 0.463 0.000 0.850 303 R HN 0.337 nan 8.270 nan 0.000 0.433 304 A N 0.697 123.599 122.820 0.137 0.000 2.024 304 A HA -0.130 4.194 4.320 0.008 0.000 0.220 304 A C 1.942 179.628 177.584 0.170 0.000 1.164 304 A CA 1.271 53.341 52.037 0.055 0.000 0.643 304 A CB -0.445 18.363 19.000 -0.320 0.000 0.806 304 A HN 0.232 nan 8.150 nan 0.000 0.451 305 L N -1.828 119.541 121.223 0.242 0.000 2.591 305 L HA 0.052 4.397 4.340 0.008 0.000 0.228 305 L C 2.053 179.070 176.870 0.245 0.000 1.133 305 L CA 0.487 55.497 54.840 0.283 0.000 0.880 305 L CB 0.070 42.365 42.059 0.394 0.000 1.033 305 L HN 0.442 nan 8.230 nan 0.000 0.450 306 Q N -1.713 118.164 119.800 0.128 0.000 2.157 306 Q HA 0.218 4.563 4.340 0.008 0.000 0.235 306 Q C 2.052 178.090 176.000 0.063 0.000 0.803 306 Q CA 0.402 56.231 55.803 0.043 0.000 0.967 306 Q CB 0.740 29.391 28.738 -0.145 0.000 1.150 306 Q HN 0.408 nan 8.270 nan 0.000 0.482 307 A N 0.762 123.796 122.820 0.358 0.000 1.849 307 A HA -0.245 4.080 4.320 0.008 0.000 0.217 307 A C 2.124 179.927 177.584 0.365 0.000 1.202 307 A CA 2.233 54.757 52.037 0.812 0.000 0.629 307 A CB -0.736 18.692 19.000 0.713 0.000 0.834 307 A HN 0.253 nan 8.150 nan 0.000 0.447 308 S N -0.417 115.436 115.700 0.256 0.000 2.348 308 S HA -0.062 4.413 4.470 0.008 0.000 0.221 308 S C 2.365 177.086 174.600 0.202 0.000 1.033 308 S CA 1.397 59.708 58.200 0.186 0.000 1.010 308 S CB -0.643 62.652 63.200 0.157 0.000 0.891 308 S HN 0.859 nan 8.310 nan 0.000 0.442 309 A N 1.263 124.222 122.820 0.232 0.000 1.940 309 A HA -0.091 4.234 4.320 0.008 0.000 0.219 309 A C 2.042 179.835 177.584 0.348 0.000 1.176 309 A CA 1.247 53.452 52.037 0.280 0.000 0.631 309 A CB -0.658 18.521 19.000 0.298 0.000 0.814 309 A HN 0.369 nan 8.150 nan 0.000 0.446 310 L N -0.570 120.779 121.223 0.210 0.000 2.017 310 L HA -0.096 4.249 4.340 0.008 0.000 0.208 310 L C 2.976 179.969 176.870 0.204 0.000 1.073 310 L CA 2.007 56.879 54.840 0.053 0.000 0.745 310 L CB -1.422 40.550 42.059 -0.144 0.000 0.894 310 L HN 0.412 nan 8.230 nan 0.000 0.432 311 A N -0.982 121.945 122.820 0.179 0.000 1.933 311 A HA -0.121 4.204 4.320 0.008 0.000 0.218 311 A C 2.438 180.110 177.584 0.147 0.000 1.175 311 A CA 1.771 53.892 52.037 0.139 0.000 0.628 311 A CB -0.752 18.319 19.000 0.118 0.000 0.814 311 A HN 0.425 nan 8.150 nan 0.000 0.444 312 A N -1.642 121.293 122.820 0.191 0.000 1.897 312 A HA -0.091 4.233 4.320 0.008 0.000 0.215 312 A C 1.939 179.675 177.584 0.253 0.000 1.181 312 A CA 1.484 53.632 52.037 0.186 0.000 0.620 312 A CB -0.825 18.284 19.000 0.182 0.000 0.821 312 A HN 0.798 nan 8.150 nan 0.000 0.443 313 W N 0.342 121.707 121.300 0.108 0.000 2.333 313 W HA -0.011 4.653 4.660 0.007 0.000 0.316 313 W C 1.798 178.355 176.519 0.064 0.000 1.215 313 W CA 2.357 59.770 57.345 0.113 0.000 1.278 313 W CB -0.735 28.845 29.460 0.200 0.000 1.154 313 W HN 0.697 nan 8.180 nan 0.000 0.486 314 G N -0.629 108.175 108.800 0.006 0.000 2.186 314 G HA2 -0.185 3.780 3.960 0.008 0.000 0.266 314 G HA3 -0.185 3.780 3.960 0.008 0.000 0.266 314 G C 1.269 175.768 174.900 -0.668 0.000 0.982 314 G CA 1.295 46.250 45.100 -0.243 0.000 0.670 314 G HN 1.571 nan 8.290 nan 0.000 0.533 315 G N -1.347 106.465 108.800 -1.648 0.000 2.147 315 G HA2 -0.229 3.736 3.960 0.008 0.000 0.244 315 G HA3 -0.229 3.736 3.960 0.008 0.000 0.244 315 G C 0.083 174.228 174.900 -1.259 0.000 1.005 315 G CA 1.000 44.645 45.100 -2.424 0.000 0.713 315 G HN 1.118 nan 8.290 nan 0.000 0.515 316 K N -0.192 119.654 120.400 -0.924 0.000 2.307 316 K HA 0.682 5.007 4.320 0.008 0.000 0.263 316 K C 1.305 177.915 176.600 0.016 0.000 0.973 316 K CA -0.205 55.911 56.287 -0.286 0.000 0.846 316 K CB 1.803 34.205 32.500 -0.163 0.000 1.100 316 K HN 0.277 nan 8.250 nan 0.000 0.438 317 A N 2.748 125.637 122.820 0.114 0.000 2.024 317 A HA -0.174 4.151 4.320 0.008 0.000 0.220 317 A C 2.083 179.754 177.584 0.144 0.000 1.164 317 A CA 2.049 54.207 52.037 0.202 0.000 0.643 317 A CB -0.453 18.634 19.000 0.145 0.000 0.806 317 A HN 0.825 nan 8.150 nan 0.000 0.451 318 A N 0.250 123.122 122.820 0.086 0.000 2.070 318 A HA -0.131 4.194 4.320 0.008 0.000 0.220 318 A C 1.464 179.104 177.584 0.092 0.000 1.159 318 A CA 1.405 53.485 52.037 0.071 0.000 0.656 318 A CB -0.468 18.557 19.000 0.041 0.000 0.800 318 A HN 0.528 nan 8.150 nan 0.000 0.453 319 N N -0.090 118.688 118.700 0.130 0.000 2.434 319 N HA -0.025 4.720 4.740 0.008 0.000 0.196 319 N C 1.200 176.828 175.510 0.198 0.000 1.183 319 N CA 0.584 53.731 53.050 0.161 0.000 0.849 319 N CB -0.061 38.533 38.487 0.177 0.000 0.992 319 N HN 0.694 nan 8.380 nan 0.000 0.460 320 K N 1.682 122.186 120.400 0.172 0.000 2.032 320 K HA -0.248 4.077 4.320 0.008 0.000 0.218 320 K C 1.453 178.100 176.600 0.079 0.000 1.054 320 K CA 1.663 58.019 56.287 0.115 0.000 0.941 320 K CB 0.058 32.602 32.500 0.073 0.000 0.720 320 K HN 0.119 nan 8.250 nan 0.000 0.449 321 E N -0.373 119.871 120.200 0.073 0.000 2.033 321 E HA -0.239 4.115 4.350 0.008 0.000 0.199 321 E C 1.980 178.623 176.600 0.073 0.000 1.011 321 E CA 1.615 58.051 56.400 0.060 0.000 0.815 321 E CB -0.252 29.479 29.700 0.052 0.000 0.755 321 E HN 0.506 nan 8.360 nan 0.000 0.451 322 A N 0.386 123.259 122.820 0.088 0.000 1.892 322 A HA -0.263 4.061 4.320 0.008 0.000 0.218 322 A C 2.394 180.048 177.584 0.117 0.000 1.188 322 A CA 2.346 54.441 52.037 0.096 0.000 0.631 322 A CB -1.234 17.826 19.000 0.100 0.000 0.822 322 A HN 0.296 nan 8.150 nan 0.000 0.447 323 T N 0.378 115.017 114.554 0.142 0.000 2.624 323 T HA -0.269 4.086 4.350 0.008 0.000 0.268 323 T C 2.008 176.769 174.700 0.103 0.000 1.041 323 T CA 2.012 64.201 62.100 0.148 0.000 1.159 323 T CB -0.432 68.520 68.868 0.140 0.000 0.863 323 T HN 0.679 nan 8.240 nan 0.000 0.434 324 Q N 0.278 120.117 119.800 0.065 0.000 2.224 324 Q HA -0.069 4.276 4.340 0.008 0.000 0.203 324 Q C 2.411 178.474 176.000 0.104 0.000 0.970 324 Q CA 0.864 56.719 55.803 0.086 0.000 0.865 324 Q CB -0.079 28.686 28.738 0.044 0.000 0.922 324 Q HN 0.593 nan 8.270 nan 0.000 0.445 325 E N 0.514 120.763 120.200 0.082 0.000 2.112 325 E HA -0.102 4.253 4.350 0.008 0.000 0.190 325 E C 1.976 178.618 176.600 0.070 0.000 0.979 325 E CA 0.734 57.168 56.400 0.058 0.000 0.814 325 E CB 0.028 29.762 29.700 0.055 0.000 0.762 325 E HN 0.309 nan 8.360 nan 0.000 0.460 326 A N 1.724 124.612 122.820 0.112 0.000 1.835 326 A HA -0.214 4.111 4.320 0.008 0.000 0.215 326 A C 2.011 179.699 177.584 0.173 0.000 1.199 326 A CA 1.390 53.508 52.037 0.135 0.000 0.615 326 A CB -0.966 18.133 19.000 0.164 0.000 0.838 326 A HN 0.314 nan 8.150 nan 0.000 0.444 327 F N 0.590 120.559 119.950 0.031 0.000 2.043 327 F HA -0.260 4.272 4.527 0.008 0.000 0.297 327 F C 2.346 178.153 175.800 0.011 0.000 1.118 327 F CA 2.199 60.207 58.000 0.014 0.000 1.202 327 F CB -0.554 38.423 39.000 -0.039 0.000 0.965 327 F HN 0.149 nan 8.300 nan 0.000 0.482 328 M N 0.118 119.575 119.600 -0.238 0.000 2.149 328 M HA -0.237 4.248 4.480 0.008 0.000 0.261 328 M C 2.322 178.489 176.300 -0.222 0.000 1.064 328 M CA 1.782 56.855 55.300 -0.378 0.000 1.102 328 M CB -1.025 31.475 32.600 -0.167 0.000 1.369 328 M HN 0.258 nan 8.290 nan 0.000 0.408 329 K N 0.056 120.405 120.400 -0.085 0.000 2.057 329 K HA -0.129 4.196 4.320 0.008 0.000 0.206 329 K C 1.997 178.566 176.600 -0.053 0.000 1.050 329 K CA 0.952 57.216 56.287 -0.038 0.000 0.935 329 K CB 0.142 32.651 32.500 0.016 0.000 0.715 329 K HN 0.197 nan 8.250 nan 0.000 0.439 330 R N -0.063 120.412 120.500 -0.042 0.000 2.148 330 R HA -0.005 4.340 4.340 0.008 0.000 0.223 330 R C 2.148 178.349 176.300 -0.165 0.000 1.088 330 R CA 0.969 57.035 56.100 -0.057 0.000 0.985 330 R CB -0.393 29.928 30.300 0.035 0.000 0.880 330 R HN 0.222 nan 8.270 nan 0.000 0.451 331 A N 1.113 123.788 122.820 -0.243 0.000 1.929 331 A HA -0.066 4.259 4.320 0.008 0.000 0.216 331 A C 2.242 179.695 177.584 -0.218 0.000 1.176 331 A CA 1.016 52.876 52.037 -0.295 0.000 0.628 331 A CB -0.287 18.416 19.000 -0.496 0.000 0.816 331 A HN 0.141 nan 8.150 nan 0.000 0.444 332 M N -0.659 118.840 119.600 -0.167 0.000 2.156 332 M HA -0.071 4.414 4.480 0.008 0.000 0.264 332 M C 2.546 178.813 176.300 -0.055 0.000 1.067 332 M CA 1.238 56.489 55.300 -0.081 0.000 1.131 332 M CB -0.362 32.211 32.600 -0.045 0.000 1.368 332 M HN 0.465 nan 8.290 nan 0.000 0.416 333 A N 0.907 123.686 122.820 -0.067 0.000 1.908 333 A HA -0.182 4.143 4.320 0.008 0.000 0.218 333 A C 1.882 179.342 177.584 -0.207 0.000 1.181 333 A CA 1.800 53.805 52.037 -0.053 0.000 0.627 333 A CB -0.864 18.068 19.000 -0.114 0.000 0.818 333 A HN 0.495 nan 8.150 nan 0.000 0.445 334 N N -0.456 118.037 118.700 -0.345 0.000 2.166 334 N HA -0.159 4.586 4.740 0.008 0.000 0.186 334 N C 1.821 177.163 175.510 -0.281 0.000 1.019 334 N CA 1.551 54.281 53.050 -0.533 0.000 0.856 334 N CB -0.685 37.118 38.487 -1.139 0.000 0.993 334 N HN 0.635 nan 8.380 nan 0.000 0.426 335 C N 1.182 120.415 119.300 -0.113 0.000 2.467 335 C HA 0.063 4.527 4.460 0.008 0.000 0.279 335 C C 2.547 177.598 174.990 0.103 0.000 1.347 335 C CA 0.463 59.564 59.018 0.139 0.000 1.748 335 C CB -0.851 26.959 27.740 0.116 0.000 1.977 335 C HN 0.392 nan 8.230 nan 0.000 0.501 336 Q N 0.267 120.113 119.800 0.077 0.000 2.167 336 Q HA -0.041 4.303 4.340 0.008 0.000 0.202 336 Q C 2.394 178.481 176.000 0.144 0.000 0.970 336 Q CA 1.715 57.591 55.803 0.122 0.000 0.855 336 Q CB -0.160 28.689 28.738 0.185 0.000 0.911 336 Q HN 0.816 nan 8.270 nan 0.000 0.438 337 A N 0.293 123.178 122.820 0.109 0.000 1.970 337 A HA 0.062 4.387 4.320 0.008 0.000 0.216 337 A C 2.108 179.764 177.584 0.120 0.000 1.170 337 A CA 1.070 53.177 52.037 0.117 0.000 0.645 337 A CB -0.413 18.587 19.000 0.000 0.000 0.816 337 A HN 0.367 nan 8.150 nan 0.000 0.447 338 A N -0.598 122.305 122.820 0.138 0.000 2.216 338 A HA -0.012 4.313 4.320 0.008 0.000 0.214 338 A C 1.696 179.356 177.584 0.126 0.000 1.160 338 A CA 1.352 53.489 52.037 0.166 0.000 0.725 338 A CB -0.236 18.884 19.000 0.202 0.000 0.784 338 A HN 0.483 nan 8.150 nan 0.000 0.472 339 K N -1.811 118.656 120.400 0.113 0.000 2.447 339 K HA 0.295 4.620 4.320 0.008 0.000 0.205 339 K C 0.734 177.388 176.600 0.089 0.000 1.059 339 K CA 0.339 56.680 56.287 0.090 0.000 1.065 339 K CB 0.556 33.101 32.500 0.076 0.000 0.885 339 K HN 0.514 nan 8.250 nan 0.000 0.545 340 G N 2.508 111.372 108.800 0.107 0.000 2.176 340 G HA2 -0.305 3.660 3.960 0.008 0.000 0.252 340 G HA3 -0.305 3.660 3.960 0.008 0.000 0.252 340 G C 0.362 175.321 174.900 0.098 0.000 1.024 340 G CA 0.475 45.636 45.100 0.101 0.000 0.755 340 G HN 0.466 nan 8.290 nan 0.000 0.507 341 Q N -1.752 118.118 119.800 0.116 0.000 2.185 341 Q HA 0.230 4.575 4.340 0.008 0.000 0.234 341 Q C 0.520 176.591 176.000 0.118 0.000 0.819 341 Q CA -0.493 55.366 55.803 0.094 0.000 0.961 341 Q CB 1.000 29.782 28.738 0.072 0.000 1.140 341 Q HN 0.584 nan 8.270 nan 0.000 0.492 342 Y N 1.682 122.029 120.300 0.078 0.000 2.531 342 Y HA 0.171 4.726 4.550 0.008 0.000 0.347 342 Y C -0.220 175.811 175.900 0.218 0.000 1.024 342 Y CA -0.039 58.127 58.100 0.110 0.000 1.306 342 Y CB 0.554 39.070 38.460 0.093 0.000 1.149 342 Y HN -0.223 nan 8.280 nan 0.000 0.527 343 V N 7.780 127.442 119.914 -0.420 0.000 2.572 343 V HA 0.064 4.189 4.120 0.008 0.000 0.274 343 V C -0.185 175.416 176.094 -0.822 0.000 1.075 343 V CA -0.735 61.279 62.300 -0.476 0.000 1.237 343 V CB -1.064 30.534 31.823 -0.375 0.000 1.517 343 V HN 0.871 nan 8.190 nan 0.000 0.616 344 H N -0.368 117.983 119.070 -1.198 0.000 3.135 344 H HA -0.053 4.508 4.556 0.009 0.000 0.345 344 H C 0.460 175.615 175.328 -0.288 0.000 1.112 344 H CA 0.827 56.357 56.048 -0.863 0.000 1.349 344 H CB 0.271 29.933 29.762 -0.167 0.000 1.262 344 H HN 0.389 nan 8.280 nan 0.000 0.603 345 T N 0.363 114.820 114.554 -0.161 0.000 2.909 345 T HA 0.412 4.766 4.350 0.008 0.000 0.289 345 T C 0.878 175.655 174.700 0.128 0.000 1.005 345 T CA -0.056 61.996 62.100 -0.079 0.000 1.084 345 T CB 0.200 69.033 68.868 -0.058 0.000 0.975 345 T HN 0.856 nan 8.240 nan 0.000 0.509 346 G N 2.905 111.816 108.800 0.186 0.000 2.265 346 G HA2 0.230 4.194 3.960 0.008 0.000 0.240 346 G HA3 0.230 4.194 3.960 0.008 0.000 0.240 346 G C 0.291 175.283 174.900 0.152 0.000 1.270 346 G CA -0.277 44.951 45.100 0.213 0.000 0.901 346 G HN 0.855 nan 8.290 nan 0.000 0.507 347 S N 1.133 116.933 115.700 0.166 0.000 2.549 347 S HA 0.349 4.823 4.470 0.008 0.000 0.286 347 S C 0.955 175.602 174.600 0.079 0.000 1.314 347 S CA -0.273 58.006 58.200 0.131 0.000 1.062 347 S CB 0.111 63.387 63.200 0.126 0.000 0.865 347 S HN 0.761 nan 8.310 nan 0.000 0.498 348 S N 2.513 118.253 115.700 0.065 0.000 2.687 348 S HA 0.831 5.306 4.470 0.008 0.000 0.283 348 S C 0.407 175.033 174.600 0.044 0.000 1.170 348 S CA -0.239 57.988 58.200 0.045 0.000 1.008 348 S CB 1.438 64.661 63.200 0.037 0.000 1.026 348 S HN 1.580 nan 8.310 nan 0.000 0.541 349 G N -0.364 108.457 108.800 0.035 0.000 2.604 349 G HA2 0.302 4.266 3.960 0.008 0.000 0.225 349 G HA3 0.302 4.266 3.960 0.008 0.000 0.225 349 G C 0.498 175.415 174.900 0.028 0.000 1.059 349 G CA -0.036 45.086 45.100 0.037 0.000 1.203 349 G HN 1.016 nan 8.290 nan 0.000 0.630 350 A N 0.668 123.499 122.820 0.018 0.000 1.954 350 A HA 0.038 4.363 4.320 0.008 0.000 0.222 350 A C 2.948 180.530 177.584 -0.004 0.000 1.199 350 A CA 3.399 55.438 52.037 0.004 0.000 0.657 350 A CB -0.762 18.239 19.000 0.001 0.000 0.823 350 A HN 2.307 nan 8.150 nan 0.000 0.463 351 A N -1.282 121.546 122.820 0.013 0.000 1.958 351 A HA -0.127 4.198 4.320 0.008 0.000 0.221 351 A C 2.347 179.939 177.584 0.013 0.000 1.178 351 A CA 2.357 54.408 52.037 0.022 0.000 0.642 351 A CB -0.688 18.349 19.000 0.062 0.000 0.816 351 A HN 0.538 nan 8.150 nan 0.000 0.453 352 S N -1.486 114.226 115.700 0.020 0.000 2.503 352 S HA -0.005 4.470 4.470 0.008 0.000 0.217 352 S C 1.823 176.418 174.600 -0.009 0.000 0.999 352 S CA 1.041 59.251 58.200 0.017 0.000 0.914 352 S CB -0.003 63.220 63.200 0.037 0.000 0.782 352 S HN 0.895 nan 8.310 nan 0.000 0.520 353 T N 0.339 114.884 114.554 -0.015 0.000 3.044 353 T HA 0.121 4.476 4.350 0.008 0.000 0.250 353 T C 0.706 175.379 174.700 -0.045 0.000 1.081 353 T CA -0.346 61.742 62.100 -0.020 0.000 1.040 353 T CB -0.161 68.701 68.868 -0.010 0.000 0.962 353 T HN 0.504 nan 8.240 nan 0.000 0.506 354 Q N 1.726 121.483 119.800 -0.072 0.000 2.221 354 Q HA 0.571 4.916 4.340 0.008 0.000 0.242 354 Q C 0.258 176.175 176.000 -0.139 0.000 0.940 354 Q CA -0.731 55.012 55.803 -0.100 0.000 0.896 354 Q CB 1.315 29.984 28.738 -0.114 0.000 1.226 354 Q HN 0.180 nan 8.270 nan 0.000 0.463 355 S N 1.496 117.118 115.700 -0.130 0.000 2.611 355 S HA 0.274 4.749 4.470 0.008 0.000 0.252 355 S C -0.159 174.296 174.600 -0.242 0.000 1.369 355 S CA -0.271 57.848 58.200 -0.135 0.000 0.975 355 S CB 0.164 63.300 63.200 -0.108 0.000 0.937 355 S HN 0.557 nan 8.310 nan 0.000 0.584 356 L N 0.701 121.785 121.223 -0.231 0.000 2.424 356 L HA 0.430 4.775 4.340 0.008 0.000 0.258 356 L C -0.372 176.395 176.870 -0.172 0.000 0.995 356 L CA -0.965 53.617 54.840 -0.431 0.000 0.821 356 L CB 1.534 43.351 42.059 -0.403 0.000 1.383 356 L HN 0.870 nan 8.230 nan 0.000 0.410 357 F N 0.715 120.650 119.950 -0.026 0.000 2.467 357 F HA -0.265 4.266 4.527 0.007 0.000 0.168 357 F C 1.053 176.830 175.800 -0.037 0.000 1.136 357 F CA 1.304 59.283 58.000 -0.035 0.000 0.695 357 F CB -1.608 37.367 39.000 -0.043 0.000 0.508 357 F HN 0.640 nan 8.300 nan 0.000 0.774 358 T N -1.590 113.018 114.554 0.089 0.000 3.530 358 T HA -0.056 4.299 4.350 0.008 0.000 0.410 358 T C 0.866 175.594 174.700 0.046 0.000 0.765 358 T CA 0.189 62.313 62.100 0.040 0.000 2.161 358 T CB -1.252 67.629 68.868 0.022 0.000 1.725 358 T HN 0.692 nan 8.240 nan 0.000 0.748 359 A N 0.667 123.510 122.820 0.038 0.000 1.974 359 A HA 0.542 4.867 4.320 0.008 0.000 0.219 359 A C 1.671 179.281 177.584 0.042 0.000 1.479 359 A CA 0.938 53.004 52.037 0.048 0.000 0.615 359 A CB -0.469 18.556 19.000 0.041 0.000 1.130 359 A HN 1.616 nan 8.150 nan 0.000 0.497 360 C N 0.000 119.317 119.300 0.028 0.000 2.653 360 C HA 0.000 4.465 4.460 0.008 0.000 0.325 360 C CA 0.000 59.032 59.018 0.023 0.000 1.963 360 C CB 0.000 27.739 27.740 -0.002 0.000 2.134 360 C HN 0.000 nan 8.230 nan 0.000 0.568