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 1ykr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.241 55.300 -0.098 0.000 0.988 1 M CB 0.000 32.371 32.600 -0.382 0.000 1.302 2 E N -0.051 120.122 120.200 -0.045 0.000 2.418 2 E HA -0.019 4.334 4.350 0.005 0.000 0.197 2 E C 0.443 176.989 176.600 -0.089 0.000 1.026 2 E CA 0.882 57.250 56.400 -0.053 0.000 0.862 2 E CB -0.729 28.939 29.700 -0.053 0.000 0.799 2 E HN 0.653 nan 8.360 nan 0.000 0.518 3 N N 0.145 118.759 118.700 -0.144 0.000 2.515 3 N HA 0.028 4.771 4.740 0.005 0.000 0.185 3 N C -0.525 174.622 175.510 -0.605 0.000 1.109 3 N CA 0.449 53.280 53.050 -0.366 0.000 0.903 3 N CB 0.036 38.237 38.487 -0.477 0.000 0.969 3 N HN 0.107 nan 8.380 nan 0.000 0.450 4 F N 0.348 120.238 119.950 -0.099 0.000 2.532 4 F HA 0.322 4.852 4.527 0.005 0.000 0.321 4 F C 0.431 176.176 175.800 -0.092 0.000 1.089 4 F CA -1.001 56.945 58.000 -0.090 0.000 0.926 4 F CB 1.753 40.694 39.000 -0.098 0.000 1.168 4 F HN -0.246 nan 8.300 nan 0.000 0.459 5 Q N 3.997 123.857 119.800 0.099 0.000 2.339 5 Q HA 0.343 4.686 4.340 0.005 0.000 0.268 5 Q C -1.303 174.706 176.000 0.015 0.000 1.027 5 Q CA -0.841 54.974 55.803 0.019 0.000 0.759 5 Q CB 1.144 29.874 28.738 -0.014 0.000 1.244 5 Q HN 0.628 nan 8.270 nan 0.000 0.464 6 K N 2.589 122.964 120.400 -0.041 0.000 2.412 6 K HA 0.026 4.349 4.320 0.005 0.000 0.281 6 K C 0.814 177.391 176.600 -0.038 0.000 1.027 6 K CA 0.022 56.267 56.287 -0.071 0.000 0.989 6 K CB 1.384 33.720 32.500 -0.273 0.000 0.935 6 K HN 0.595 nan 8.250 nan 0.000 0.475 7 V N 0.945 120.858 119.914 -0.001 0.000 3.263 7 V HA 0.092 4.216 4.120 0.005 0.000 0.248 7 V C 0.059 176.173 176.094 0.033 0.000 1.145 7 V CA 0.927 63.225 62.300 -0.004 0.000 1.107 7 V CB -0.273 31.529 31.823 -0.034 0.000 0.797 7 V HN 0.972 nan 8.190 nan 0.000 0.467 8 E N 0.289 120.547 120.200 0.097 0.000 2.472 8 E HA 0.234 4.587 4.350 0.005 0.000 0.290 8 E C -1.378 175.390 176.600 0.279 0.000 1.059 8 E CA -0.783 55.710 56.400 0.154 0.000 0.861 8 E CB 0.940 30.693 29.700 0.087 0.000 1.213 8 E HN 0.223 nan 8.360 nan 0.000 0.425 9 K N 3.700 124.280 120.400 0.301 0.000 2.339 9 K HA 0.238 4.561 4.320 0.005 0.000 0.286 9 K C 0.858 177.467 176.600 0.015 0.000 1.050 9 K CA -0.040 56.308 56.287 0.102 0.000 0.956 9 K CB 0.401 32.935 32.500 0.058 0.000 0.990 9 K HN 0.604 nan 8.250 nan 0.000 0.475 10 I N 0.323 120.870 120.570 -0.038 0.000 4.187 10 I HA 0.387 4.561 4.170 0.005 0.000 0.326 10 I C 0.600 176.698 176.117 -0.033 0.000 1.302 10 I CA -0.522 60.783 61.300 0.009 0.000 1.196 10 I CB 0.963 39.013 38.000 0.083 0.000 1.095 10 I HN 0.527 nan 8.210 nan 0.000 0.411 11 G N 0.747 109.490 108.800 -0.094 0.000 2.673 11 G HA2 0.348 4.311 3.960 0.005 0.000 0.292 11 G HA3 0.348 4.311 3.960 0.005 0.000 0.292 11 G C -0.778 174.070 174.900 -0.087 0.000 1.450 11 G CA -0.287 44.768 45.100 -0.076 0.000 0.837 11 G HN 0.003 nan 8.290 nan 0.000 0.505 12 E N -0.214 119.976 120.200 -0.017 0.000 2.447 12 E HA 0.348 4.702 4.350 0.005 0.000 0.195 12 E C 1.613 178.281 176.600 0.113 0.000 1.028 12 E CA 1.079 57.550 56.400 0.119 0.000 0.876 12 E CB 0.232 29.990 29.700 0.097 0.000 0.885 12 E HN 1.264 nan 8.360 nan 0.000 0.500 13 G N -0.296 108.500 108.800 -0.007 0.000 2.915 13 G HA2 -0.353 3.611 3.960 0.005 0.000 0.291 13 G HA3 -0.353 3.611 3.960 0.005 0.000 0.291 13 G C 0.678 175.544 174.900 -0.057 0.000 1.445 13 G CA 0.252 45.329 45.100 -0.038 0.000 0.938 13 G HN 0.241 nan 8.290 nan 0.000 0.556 14 T N -0.491 113.952 114.554 -0.186 0.000 3.015 14 T HA 0.259 4.613 4.350 0.005 0.000 0.250 14 T C 1.755 176.196 174.700 -0.432 0.000 1.057 14 T CA 1.738 63.629 62.100 -0.349 0.000 1.066 14 T CB 0.013 68.552 68.868 -0.548 0.000 0.959 14 T HN 0.460 nan 8.240 nan 0.000 0.488 15 Y N 0.217 120.472 120.300 -0.076 0.000 2.524 15 Y HA 0.523 5.077 4.550 0.006 0.000 0.270 15 Y C 1.488 177.242 175.900 -0.242 0.000 1.094 15 Y CA -0.054 57.941 58.100 -0.175 0.000 1.276 15 Y CB 0.772 39.073 38.460 -0.265 0.000 1.130 15 Y HN 0.270 nan 8.280 nan 0.000 0.536 16 G N -0.663 108.048 108.800 -0.150 0.000 2.348 16 G HA2 0.359 4.322 3.960 0.005 0.000 0.296 16 G HA3 0.359 4.322 3.960 0.005 0.000 0.296 16 G C -1.787 172.795 174.900 -0.530 0.000 1.258 16 G CA -0.838 43.966 45.100 -0.494 0.000 0.868 16 G HN -0.227 nan 8.290 nan 0.000 0.488 17 V N -0.078 119.473 119.914 -0.606 0.000 2.732 17 V HA 0.525 4.648 4.120 0.005 0.000 0.297 17 V C 0.150 176.054 176.094 -0.316 0.000 1.060 17 V CA -0.379 61.651 62.300 -0.451 0.000 1.038 17 V CB 1.379 32.931 31.823 -0.451 0.000 1.003 17 V HN 0.590 nan 8.190 nan 0.000 0.481 18 V N 4.456 124.156 119.914 -0.357 0.000 2.407 18 V HA 0.466 4.589 4.120 0.005 0.000 0.291 18 V C -0.961 174.950 176.094 -0.306 0.000 1.018 18 V CA -0.664 61.521 62.300 -0.191 0.000 0.842 18 V CB 1.146 32.920 31.823 -0.081 0.000 0.996 18 V HN 0.698 nan 8.190 nan 0.000 0.426 19 Y N 2.210 122.540 120.300 0.049 0.000 2.567 19 Y HA 0.486 5.038 4.550 0.003 0.000 0.333 19 Y C 0.701 176.632 175.900 0.051 0.000 1.106 19 Y CA -1.193 56.933 58.100 0.043 0.000 1.157 19 Y CB 1.858 40.334 38.460 0.027 0.000 1.277 19 Y HN 0.472 nan 8.280 nan 0.000 0.490 20 K N 1.737 122.271 120.400 0.222 0.000 3.016 20 K HA 0.614 4.937 4.320 0.005 0.000 0.226 20 K C -0.484 176.118 176.600 0.003 0.000 1.245 20 K CA -0.218 56.105 56.287 0.060 0.000 1.174 20 K CB -0.305 32.164 32.500 -0.052 0.000 1.572 20 K HN 0.768 nan 8.250 nan 0.000 0.462 21 A N 1.451 124.310 122.820 0.065 0.000 2.366 21 A HA 0.246 4.569 4.320 0.005 0.000 0.250 21 A C -0.167 177.466 177.584 0.082 0.000 1.099 21 A CA -0.321 51.756 52.037 0.067 0.000 0.794 21 A CB 0.398 19.463 19.000 0.109 0.000 1.056 21 A HN 0.681 nan 8.150 nan 0.000 0.499 22 R N 0.739 121.302 120.500 0.105 0.000 2.637 22 R HA 0.227 4.570 4.340 0.005 0.000 0.291 22 R C -0.903 175.463 176.300 0.109 0.000 0.963 22 R CA -0.704 55.444 56.100 0.081 0.000 0.901 22 R CB 0.888 31.188 30.300 0.000 0.000 1.160 22 R HN 0.833 nan 8.270 nan 0.000 0.457 23 N N 3.176 121.909 118.700 0.054 0.000 2.420 23 N HA 0.016 4.759 4.740 0.005 0.000 0.262 23 N C 0.001 175.382 175.510 -0.214 0.000 1.144 23 N CA 0.281 53.198 53.050 -0.221 0.000 0.952 23 N CB 1.197 39.604 38.487 -0.134 0.000 1.081 23 N HN 0.618 nan 8.380 nan 0.000 0.480 24 K N 2.916 123.139 120.400 -0.294 0.000 2.283 24 K HA -0.017 4.306 4.320 0.005 0.000 0.202 24 K C 1.384 177.888 176.600 -0.160 0.000 1.048 24 K CA 0.867 57.041 56.287 -0.189 0.000 0.948 24 K CB 0.368 32.758 32.500 -0.183 0.000 0.742 24 K HN 0.512 nan 8.250 nan 0.000 0.458 25 L N -0.167 120.939 121.223 -0.195 0.000 2.121 25 L HA -0.082 4.261 4.340 0.005 0.000 0.200 25 L C 2.615 179.428 176.870 -0.096 0.000 1.077 25 L CA 1.318 56.077 54.840 -0.137 0.000 0.766 25 L CB -0.453 41.516 42.059 -0.149 0.000 0.931 25 L HN 0.218 nan 8.230 nan 0.000 0.452 26 T N -3.764 110.733 114.554 -0.094 0.000 3.035 26 T HA 0.157 4.510 4.350 0.005 0.000 0.259 26 T C 1.532 176.209 174.700 -0.038 0.000 1.078 26 T CA 0.645 62.714 62.100 -0.051 0.000 1.132 26 T CB 0.350 69.200 68.868 -0.030 0.000 0.900 26 T HN 0.466 nan 8.240 nan 0.000 0.480 27 G N 0.991 109.760 108.800 -0.051 0.000 2.176 27 G HA2 -0.240 3.723 3.960 0.005 0.000 0.253 27 G HA3 -0.240 3.723 3.960 0.005 0.000 0.253 27 G C -0.115 174.780 174.900 -0.008 0.000 0.979 27 G CA 0.229 45.310 45.100 -0.033 0.000 0.641 27 G HN 0.846 nan 8.290 nan 0.000 0.530 28 E N 0.265 120.471 120.200 0.010 0.000 2.383 28 E HA 0.520 4.873 4.350 0.005 0.000 0.264 28 E C 0.461 177.091 176.600 0.050 0.000 1.050 28 E CA -0.319 56.105 56.400 0.041 0.000 0.896 28 E CB 1.118 30.857 29.700 0.065 0.000 0.982 28 E HN 0.323 nan 8.360 nan 0.000 0.424 29 V N 5.128 125.062 119.914 0.032 0.000 2.439 29 V HA 0.486 4.609 4.120 0.005 0.000 0.282 29 V C 0.035 176.156 176.094 0.045 0.000 1.039 29 V CA -0.097 62.178 62.300 -0.040 0.000 0.913 29 V CB 0.969 32.685 31.823 -0.179 0.000 0.983 29 V HN 0.618 nan 8.190 nan 0.000 0.460 30 V N 2.170 122.118 119.914 0.057 0.000 3.165 30 V HA 1.012 5.135 4.120 0.005 0.000 0.309 30 V C -0.400 175.825 176.094 0.218 0.000 1.267 30 V CA -0.962 61.447 62.300 0.182 0.000 1.067 30 V CB 2.040 33.958 31.823 0.159 0.000 1.082 30 V HN 1.026 nan 8.190 nan 0.000 0.451 31 A N 1.697 124.689 122.820 0.287 0.000 2.267 31 A HA 0.803 5.126 4.320 0.005 0.000 0.315 31 A C -0.951 176.762 177.584 0.214 0.000 1.297 31 A CA -0.404 51.809 52.037 0.295 0.000 0.865 31 A CB 0.581 19.765 19.000 0.306 0.000 1.165 31 A HN 1.173 nan 8.150 nan 0.000 0.513 32 L N 2.430 123.735 121.223 0.137 0.000 2.264 32 L HA 0.585 4.929 4.340 0.005 0.000 0.289 32 L C -0.046 176.915 176.870 0.152 0.000 1.044 32 L CA -0.204 54.681 54.840 0.075 0.000 0.807 32 L CB 1.118 43.175 42.059 -0.003 0.000 1.192 32 L HN 0.559 nan 8.230 nan 0.000 0.425 33 K N 3.847 124.349 120.400 0.171 0.000 2.265 33 K HA 0.421 4.745 4.320 0.005 0.000 0.267 33 K C -0.960 175.685 176.600 0.074 0.000 0.994 33 K CA -0.588 55.783 56.287 0.140 0.000 0.860 33 K CB 0.948 33.595 32.500 0.245 0.000 1.099 33 K HN 0.300 nan 8.250 nan 0.000 0.448 34 K N 6.136 126.534 120.400 -0.002 0.000 2.292 34 K HA 0.299 4.622 4.320 0.005 0.000 0.270 34 K C -0.787 175.661 176.600 -0.252 0.000 1.062 34 K CA -0.486 55.712 56.287 -0.149 0.000 0.916 34 K CB 0.308 32.775 32.500 -0.055 0.000 1.166 34 K HN 0.554 nan 8.250 nan 0.000 0.458 35 I N 4.366 124.746 120.570 -0.317 0.000 2.301 35 I HA 0.274 4.447 4.170 0.005 0.000 0.292 35 I C 0.422 176.344 176.117 -0.325 0.000 1.046 35 I CA -0.863 60.232 61.300 -0.341 0.000 1.282 35 I CB 0.590 38.313 38.000 -0.460 0.000 1.409 35 I HN 0.536 nan 8.210 nan 0.000 0.484 36 R N 6.102 126.447 120.500 -0.260 0.000 2.449 36 R HA 0.492 4.836 4.340 0.005 0.000 0.296 36 R C -1.265 174.950 176.300 -0.142 0.000 1.047 36 R CA 0.443 56.433 56.100 -0.184 0.000 1.018 36 R CB 0.123 30.349 30.300 -0.124 0.000 0.962 36 R HN 0.668 nan 8.270 nan 0.000 0.428 37 L N 3.041 124.201 121.223 -0.104 0.000 2.565 37 L HA 0.268 4.611 4.340 0.005 0.000 0.261 37 L C -0.178 176.685 176.870 -0.011 0.000 0.932 37 L CA -0.650 54.160 54.840 -0.050 0.000 0.878 37 L CB 2.072 44.103 42.059 -0.046 0.000 1.333 37 L HN 0.747 nan 8.230 nan 0.000 0.409 38 D N 0.143 120.548 120.400 0.008 0.000 2.249 38 D HA 0.126 4.769 4.640 0.005 0.000 0.269 38 D C 0.651 176.972 176.300 0.035 0.000 1.220 38 D CA 0.929 54.941 54.000 0.020 0.000 1.016 38 D CB 1.237 42.049 40.800 0.020 0.000 1.133 38 D HN 0.722 nan 8.370 nan 0.000 0.533 39 T N -3.100 111.473 114.554 0.031 0.000 3.125 39 T HA 0.137 4.490 4.350 0.005 0.000 0.252 39 T C 1.421 176.138 174.700 0.030 0.000 0.981 39 T CA -0.038 62.081 62.100 0.031 0.000 1.069 39 T CB 0.202 69.082 68.868 0.018 0.000 1.091 39 T HN 0.362 nan 8.240 nan 0.000 0.460 40 E N 1.772 121.987 120.200 0.025 0.000 2.192 40 E HA 0.106 4.460 4.350 0.005 0.000 0.196 40 E C 2.154 178.768 176.600 0.024 0.000 0.922 40 E CA 0.877 57.291 56.400 0.023 0.000 0.924 40 E CB -0.314 29.396 29.700 0.018 0.000 0.911 40 E HN 0.554 nan 8.360 nan 0.000 0.478 41 T N -1.197 113.371 114.554 0.022 0.000 3.139 41 T HA -0.055 4.298 4.350 0.005 0.000 0.267 41 T C 0.911 175.626 174.700 0.025 0.000 1.164 41 T CA 1.305 63.419 62.100 0.022 0.000 1.075 41 T CB -0.047 68.833 68.868 0.020 0.000 0.904 41 T HN 0.117 nan 8.240 nan 0.000 0.540 42 E N -0.383 119.835 120.200 0.029 0.000 3.459 42 E HA 0.462 4.815 4.350 0.005 0.000 0.235 42 E C 0.114 176.742 176.600 0.047 0.000 1.213 42 E CA -0.204 56.216 56.400 0.034 0.000 1.399 42 E CB -0.031 29.685 29.700 0.028 0.000 2.801 42 E HN 0.404 nan 8.360 nan 0.000 0.781 43 G N 2.082 110.916 108.800 0.056 0.000 3.277 43 G HA2 -0.178 3.785 3.960 0.005 0.000 0.684 43 G HA3 -0.178 3.785 3.960 0.005 0.000 0.684 43 G C -0.079 174.883 174.900 0.104 0.000 0.923 43 G CA -0.114 45.044 45.100 0.097 0.000 0.779 43 G HN 0.313 nan 8.290 nan 0.000 0.508 44 V N 4.992 124.978 119.914 0.121 0.000 2.800 44 V HA 0.012 4.135 4.120 0.005 0.000 0.299 44 V C -0.847 175.260 176.094 0.021 0.000 1.151 44 V CA 0.499 62.806 62.300 0.011 0.000 1.297 44 V CB 0.001 31.671 31.823 -0.256 0.000 0.835 44 V HN 0.744 nan 8.190 nan 0.000 0.484 45 P HA 0.131 nan 4.420 nan 0.000 0.268 45 P C 0.874 178.177 177.300 0.005 0.000 1.204 45 P CA 0.168 63.286 63.100 0.031 0.000 0.768 45 P CB 0.689 32.414 31.700 0.042 0.000 0.842 46 S N 1.231 116.941 115.700 0.018 0.000 2.370 46 S HA -0.206 4.267 4.470 0.005 0.000 0.226 46 S C 1.983 176.575 174.600 -0.014 0.000 1.033 46 S CA 2.017 60.222 58.200 0.009 0.000 1.011 46 S CB -0.932 62.281 63.200 0.022 0.000 0.852 46 S HN 0.689 nan 8.310 nan 0.000 0.457 47 T N 2.111 116.658 114.554 -0.011 0.000 2.607 47 T HA -0.218 4.135 4.350 0.005 0.000 0.267 47 T C 1.921 176.584 174.700 -0.061 0.000 1.049 47 T CA 1.962 64.046 62.100 -0.026 0.000 1.162 47 T CB -0.657 68.202 68.868 -0.015 0.000 0.863 47 T HN 0.411 nan 8.240 nan 0.000 0.424 48 A N 1.448 124.225 122.820 -0.072 0.000 1.940 48 A HA -0.009 4.314 4.320 0.005 0.000 0.219 48 A C 2.408 179.895 177.584 -0.161 0.000 1.176 48 A CA 1.630 53.573 52.037 -0.158 0.000 0.631 48 A CB -0.751 18.192 19.000 -0.095 0.000 0.814 48 A HN 0.601 nan 8.150 nan 0.000 0.446 49 I N -0.299 120.208 120.570 -0.105 0.000 2.208 49 I HA -0.230 3.943 4.170 0.005 0.000 0.245 49 I C 2.551 178.622 176.117 -0.076 0.000 1.097 49 I CA 1.686 62.926 61.300 -0.100 0.000 1.363 49 I CB -1.145 36.809 38.000 -0.078 0.000 1.051 49 I HN 0.383 nan 8.210 nan 0.000 0.413 50 R N 0.175 120.638 120.500 -0.060 0.000 2.115 50 R HA -0.084 4.259 4.340 0.005 0.000 0.226 50 R C 2.107 178.370 176.300 -0.062 0.000 1.100 50 R CA 0.592 56.664 56.100 -0.045 0.000 0.980 50 R CB -0.044 30.238 30.300 -0.029 0.000 0.875 50 R HN 0.408 nan 8.270 nan 0.000 0.445 51 E N 0.967 121.111 120.200 -0.094 0.000 2.017 51 E HA -0.192 4.161 4.350 0.005 0.000 0.193 51 E C 2.036 178.566 176.600 -0.117 0.000 0.997 51 E CA 1.184 57.516 56.400 -0.113 0.000 0.804 51 E CB -0.251 29.343 29.700 -0.177 0.000 0.757 51 E HN 0.190 nan 8.360 nan 0.000 0.448 52 I N 1.688 122.161 120.570 -0.163 0.000 2.248 52 I HA -0.238 3.935 4.170 0.005 0.000 0.248 52 I C 2.351 178.426 176.117 -0.071 0.000 1.107 52 I CA 1.154 62.375 61.300 -0.132 0.000 1.373 52 I CB -0.375 37.540 38.000 -0.142 0.000 1.055 52 I HN -0.081 nan 8.210 nan 0.000 0.418 53 S N -0.182 115.482 115.700 -0.059 0.000 2.469 53 S HA -0.034 4.439 4.470 0.005 0.000 0.238 53 S C 1.816 176.402 174.600 -0.023 0.000 0.998 53 S CA 0.708 58.888 58.200 -0.034 0.000 0.957 53 S CB -0.141 63.045 63.200 -0.024 0.000 0.764 53 S HN 0.292 nan 8.310 nan 0.000 0.514 54 L N 0.684 121.891 121.223 -0.027 0.000 2.375 54 L HA 0.215 4.558 4.340 0.005 0.000 0.215 54 L C 1.696 178.560 176.870 -0.011 0.000 1.108 54 L CA 0.975 55.807 54.840 -0.014 0.000 0.830 54 L CB -0.782 41.269 42.059 -0.013 0.000 0.959 54 L HN 0.368 nan 8.230 nan 0.000 0.457 55 L N -0.347 120.869 121.223 -0.011 0.000 2.313 55 L HA -0.159 4.185 4.340 0.005 0.000 0.214 55 L C 2.355 179.237 176.870 0.020 0.000 1.119 55 L CA 0.491 55.339 54.840 0.013 0.000 0.809 55 L CB -0.310 41.772 42.059 0.037 0.000 0.933 55 L HN 0.187 nan 8.230 nan 0.000 0.449 56 K N 0.724 121.124 120.400 -0.001 0.000 2.209 56 K HA -0.199 4.125 4.320 0.005 0.000 0.204 56 K C 1.774 178.377 176.600 0.005 0.000 1.048 56 K CA 1.281 57.564 56.287 -0.006 0.000 0.940 56 K CB 0.167 32.655 32.500 -0.020 0.000 0.729 56 K HN 0.029 nan 8.250 nan 0.000 0.451 57 E N -0.067 120.136 120.200 0.006 0.000 2.318 57 E HA 0.051 4.404 4.350 0.005 0.000 0.193 57 E C -0.335 176.276 176.600 0.018 0.000 0.998 57 E CA 0.129 56.537 56.400 0.013 0.000 0.859 57 E CB 0.097 29.805 29.700 0.014 0.000 0.812 57 E HN 0.183 nan 8.360 nan 0.000 0.492 58 L N 2.268 123.496 121.223 0.008 0.000 2.451 58 L HA 0.118 4.461 4.340 0.005 0.000 0.272 58 L C -0.969 175.953 176.870 0.087 0.000 1.258 58 L CA 0.473 55.337 54.840 0.041 0.000 1.132 58 L CB -0.822 41.222 42.059 -0.026 0.000 1.361 58 L HN -0.051 nan 8.230 nan 0.000 0.438 59 N N 2.559 121.293 118.700 0.057 0.000 2.419 59 N HA 0.496 5.239 4.740 0.005 0.000 0.277 59 N C -1.209 174.128 175.510 -0.288 0.000 1.006 59 N CA -0.657 52.356 53.050 -0.062 0.000 0.923 59 N CB 0.918 39.378 38.487 -0.046 0.000 1.140 59 N HN 0.507 nan 8.380 nan 0.000 0.488 60 H N 1.421 120.233 119.070 -0.429 0.000 3.085 60 H HA 0.211 4.771 4.556 0.005 0.000 0.356 60 H C -2.173 172.965 175.328 -0.315 0.000 1.178 60 H CA -1.527 54.160 56.048 -0.602 0.000 1.214 60 H CB 1.970 31.131 29.762 -1.002 0.000 1.881 60 H HN 0.304 nan 8.280 nan 0.000 0.538 61 P HA -0.129 nan 4.420 nan 0.000 0.220 61 P C -0.235 177.000 177.300 -0.108 0.000 1.144 61 P CA 1.262 64.179 63.100 -0.304 0.000 0.800 61 P CB 0.265 31.746 31.700 -0.365 0.000 0.772 62 N N -0.702 118.063 118.700 0.107 0.000 2.273 62 N HA 0.262 5.005 4.740 0.005 0.000 0.231 62 N C -0.048 175.512 175.510 0.083 0.000 1.134 62 N CA -0.122 53.002 53.050 0.123 0.000 0.856 62 N CB 0.227 38.799 38.487 0.143 0.000 1.068 62 N HN 0.168 nan 8.380 nan 0.000 0.510 63 I N 0.762 121.369 120.570 0.062 0.000 2.499 63 I HA 0.236 4.409 4.170 0.005 0.000 0.288 63 I C -0.293 175.855 176.117 0.051 0.000 1.048 63 I CA -1.134 60.193 61.300 0.045 0.000 1.062 63 I CB 2.352 40.343 38.000 -0.015 0.000 1.238 63 I HN -0.240 nan 8.210 nan 0.000 0.426 64 V N 6.097 126.054 119.914 0.072 0.000 2.557 64 V HA -0.054 4.069 4.120 0.005 0.000 0.301 64 V C 0.676 176.872 176.094 0.169 0.000 1.026 64 V CA 0.066 62.418 62.300 0.086 0.000 1.137 64 V CB 0.424 32.269 31.823 0.037 0.000 0.917 64 V HN 0.679 nan 8.190 nan 0.000 0.484 65 K N 4.688 125.175 120.400 0.146 0.000 2.368 65 K HA 0.222 4.546 4.320 0.005 0.000 0.282 65 K C -0.541 176.182 176.600 0.206 0.000 1.035 65 K CA -0.669 55.700 56.287 0.138 0.000 0.973 65 K CB 0.604 33.146 32.500 0.070 0.000 0.957 65 K HN 0.508 nan 8.250 nan 0.000 0.474 66 L N 7.240 128.538 121.223 0.125 0.000 2.282 66 L HA 0.159 4.502 4.340 0.005 0.000 0.287 66 L C 0.493 177.295 176.870 -0.113 0.000 1.075 66 L CA 0.158 54.935 54.840 -0.104 0.000 0.839 66 L CB 0.482 42.475 42.059 -0.110 0.000 1.219 66 L HN 0.853 nan 8.230 nan 0.000 0.434 67 L N 2.794 123.943 121.223 -0.123 0.000 2.005 67 L HA 0.085 4.428 4.340 0.005 0.000 0.207 67 L C 0.258 177.091 176.870 -0.060 0.000 1.072 67 L CA 0.959 55.769 54.840 -0.051 0.000 0.744 67 L CB -0.205 41.853 42.059 -0.002 0.000 0.895 67 L HN 0.602 nan 8.230 nan 0.000 0.433 68 D N -1.957 118.374 120.400 -0.116 0.000 2.599 68 D HA 0.393 5.036 4.640 0.005 0.000 0.252 68 D C -1.332 174.899 176.300 -0.115 0.000 1.232 68 D CA -0.263 53.693 54.000 -0.073 0.000 0.819 68 D CB 3.554 44.363 40.800 0.016 0.000 1.401 68 D HN -0.350 nan 8.370 nan 0.000 0.429 69 V N 1.925 121.811 119.914 -0.047 0.000 2.380 69 V HA 0.410 4.533 4.120 0.005 0.000 0.286 69 V C -0.042 176.087 176.094 0.058 0.000 1.015 69 V CA -0.590 61.697 62.300 -0.021 0.000 0.834 69 V CB 1.252 33.057 31.823 -0.030 0.000 1.009 69 V HN 0.358 nan 8.190 nan 0.000 0.428 70 I N 4.192 124.829 120.570 0.112 0.000 2.321 70 I HA 0.382 4.555 4.170 0.005 0.000 0.291 70 I C 0.770 177.063 176.117 0.294 0.000 0.998 70 I CA -0.453 60.956 61.300 0.181 0.000 1.227 70 I CB 1.204 39.298 38.000 0.156 0.000 1.368 70 I HN 0.639 nan 8.210 nan 0.000 0.466 71 H N 4.253 123.396 119.070 0.123 0.000 2.652 71 H HA 0.101 4.660 4.556 0.005 0.000 0.274 71 H C 0.890 176.287 175.328 0.115 0.000 1.021 71 H CA -0.122 55.990 56.048 0.108 0.000 1.187 71 H CB 0.188 29.988 29.762 0.064 0.000 1.505 71 H HN 0.690 nan 8.280 nan 0.000 0.530 72 T N -0.970 113.663 114.554 0.131 0.000 2.709 72 T HA -0.131 4.222 4.350 0.005 0.000 0.345 72 T C 0.906 175.645 174.700 0.065 0.000 1.086 72 T CA 0.674 62.796 62.100 0.037 0.000 1.084 72 T CB 0.375 69.276 68.868 0.054 0.000 1.000 72 T HN 0.556 nan 8.240 nan 0.000 0.549 73 E N 0.322 120.533 120.200 0.019 0.000 2.971 73 E HA -0.357 3.997 4.350 0.005 0.000 0.271 73 E C 0.121 176.735 176.600 0.024 0.000 1.053 73 E CA 0.721 57.144 56.400 0.039 0.000 0.817 73 E CB -1.210 28.552 29.700 0.103 0.000 1.410 73 E HN 0.798 nan 8.360 nan 0.000 0.445 74 N N -0.568 118.095 118.700 -0.062 0.000 2.741 74 N HA -0.184 4.559 4.740 0.005 0.000 0.250 74 N C -0.714 174.868 175.510 0.120 0.000 1.115 74 N CA 1.818 54.834 53.050 -0.057 0.000 0.724 74 N CB -0.352 38.127 38.487 -0.014 0.000 1.090 74 N HN 0.350 nan 8.380 nan 0.000 0.558 75 K N 0.097 120.599 120.400 0.169 0.000 2.352 75 K HA 0.556 4.880 4.320 0.005 0.000 0.240 75 K C -0.144 176.511 176.600 0.093 0.000 1.017 75 K CA -0.705 55.625 56.287 0.072 0.000 0.851 75 K CB 1.985 34.461 32.500 -0.040 0.000 1.261 75 K HN -0.039 nan 8.250 nan 0.000 0.451 76 L N 2.625 123.721 121.223 -0.212 0.000 2.343 76 L HA 0.418 4.761 4.340 0.005 0.000 0.278 76 L C -1.641 175.010 176.870 -0.366 0.000 0.996 76 L CA -0.721 54.015 54.840 -0.173 0.000 0.831 76 L CB 0.705 42.680 42.059 -0.140 0.000 1.232 76 L HN 0.579 nan 8.230 nan 0.000 0.413 77 Y N 4.474 124.771 120.300 -0.004 0.000 2.376 77 Y HA 0.509 5.062 4.550 0.005 0.000 0.340 77 Y C -0.228 175.621 175.900 -0.085 0.000 0.965 77 Y CA -0.724 57.348 58.100 -0.047 0.000 1.078 77 Y CB 1.913 40.330 38.460 -0.072 0.000 1.193 77 Y HN 0.311 nan 8.280 nan 0.000 0.452 78 L N 4.373 125.620 121.223 0.039 0.000 2.313 78 L HA 0.611 4.954 4.340 0.005 0.000 0.283 78 L C -0.933 175.779 176.870 -0.263 0.000 1.013 78 L CA -1.141 53.609 54.840 -0.150 0.000 0.816 78 L CB 1.518 43.550 42.059 -0.044 0.000 1.236 78 L HN 0.347 nan 8.230 nan 0.000 0.419 79 V N 3.675 123.341 119.914 -0.412 0.000 2.333 79 V HA 0.395 4.519 4.120 0.005 0.000 0.274 79 V C -0.280 175.577 176.094 -0.395 0.000 1.028 79 V CA -0.258 61.851 62.300 -0.318 0.000 0.851 79 V CB 0.743 32.421 31.823 -0.242 0.000 1.000 79 V HN 0.380 nan 8.190 nan 0.000 0.456 80 F N 2.277 122.242 119.950 0.025 0.000 2.523 80 F HA 0.481 5.011 4.527 0.005 0.000 0.329 80 F C 0.818 176.663 175.800 0.075 0.000 1.061 80 F CA -1.121 56.908 58.000 0.047 0.000 0.967 80 F CB 1.292 40.319 39.000 0.045 0.000 1.218 80 F HN 0.619 nan 8.300 nan 0.000 0.480 81 E N 1.258 121.622 120.200 0.274 0.000 2.413 81 E HA 0.092 4.445 4.350 0.005 0.000 0.263 81 E C -1.142 175.585 176.600 0.210 0.000 1.015 81 E CA -0.337 56.183 56.400 0.201 0.000 0.916 81 E CB 0.661 30.445 29.700 0.139 0.000 0.947 81 E HN 0.472 nan 8.360 nan 0.000 0.440 82 F N 3.336 123.325 119.950 0.065 0.000 2.396 82 F HA 0.406 4.936 4.527 0.004 0.000 0.343 82 F C -1.067 174.725 175.800 -0.014 0.000 1.104 82 F CA -0.526 57.481 58.000 0.011 0.000 1.161 82 F CB 0.623 39.607 39.000 -0.027 0.000 1.146 82 F HN 0.437 nan 8.300 nan 0.000 0.522 83 L N 4.832 125.356 121.223 -1.164 0.000 2.309 83 L HA 0.350 4.693 4.340 0.005 0.000 0.261 83 L C -0.016 176.083 176.870 -1.285 0.000 1.021 83 L CA -0.488 53.869 54.840 -0.804 0.000 0.823 83 L CB 1.986 43.797 42.059 -0.413 0.000 1.366 83 L HN 0.632 nan 8.230 nan 0.000 0.423 84 H N -1.162 117.625 119.070 -0.472 0.000 2.595 84 H HA 0.310 4.870 4.556 0.005 0.000 0.265 84 H C -0.321 174.921 175.328 -0.144 0.000 0.953 84 H CA 0.162 56.084 56.048 -0.210 0.000 1.197 84 H CB 0.580 30.350 29.762 0.013 0.000 1.438 84 H HN 0.402 nan 8.280 nan 0.000 0.531 85 Q N 0.925 120.681 119.800 -0.074 0.000 2.377 85 Q HA 0.252 4.595 4.340 0.005 0.000 0.279 85 Q C -1.670 174.273 176.000 -0.094 0.000 1.049 85 Q CA -1.026 54.748 55.803 -0.049 0.000 0.825 85 Q CB 2.081 30.820 28.738 0.002 0.000 1.401 85 Q HN 0.300 nan 8.270 nan 0.000 0.404 86 D N 1.242 121.607 120.400 -0.058 0.000 2.326 86 D HA 0.180 4.823 4.640 0.005 0.000 0.248 86 D C 0.530 176.823 176.300 -0.012 0.000 1.001 86 D CA -0.743 53.211 54.000 -0.076 0.000 0.961 86 D CB 0.900 41.653 40.800 -0.079 0.000 1.183 86 D HN 0.449 nan 8.370 nan 0.000 0.502 87 L N 0.364 121.566 121.223 -0.034 0.000 2.191 87 L HA -0.074 4.269 4.340 0.005 0.000 0.212 87 L C 2.028 178.964 176.870 0.109 0.000 1.103 87 L CA 1.783 56.659 54.840 0.059 0.000 0.769 87 L CB -0.671 41.378 42.059 -0.017 0.000 0.908 87 L HN 0.641 nan 8.230 nan 0.000 0.438 88 K N -0.334 120.090 120.400 0.040 0.000 2.002 88 K HA -0.264 4.059 4.320 0.005 0.000 0.209 88 K C 2.317 178.957 176.600 0.067 0.000 1.048 88 K CA 1.811 58.125 56.287 0.045 0.000 0.930 88 K CB -0.180 32.325 32.500 0.008 0.000 0.714 88 K HN 0.282 nan 8.250 nan 0.000 0.438 89 K N -0.272 120.171 120.400 0.072 0.000 2.097 89 K HA -0.179 4.144 4.320 0.005 0.000 0.206 89 K C 2.089 178.772 176.600 0.137 0.000 1.049 89 K CA 1.335 57.673 56.287 0.084 0.000 0.933 89 K CB -0.234 32.312 32.500 0.077 0.000 0.717 89 K HN 0.122 nan 8.250 nan 0.000 0.442 90 F N 1.617 121.579 119.950 0.021 0.000 2.134 90 F HA -0.122 4.408 4.527 0.005 0.000 0.299 90 F C 1.996 177.832 175.800 0.060 0.000 1.097 90 F CA 1.474 59.502 58.000 0.046 0.000 1.264 90 F CB -0.194 38.849 39.000 0.073 0.000 1.001 90 F HN -0.009 nan 8.300 nan 0.000 0.479 91 M N -0.321 119.268 119.600 -0.017 0.000 2.175 91 M HA -0.199 4.284 4.480 0.005 0.000 0.264 91 M C 1.713 177.954 176.300 -0.098 0.000 1.063 91 M CA 1.603 56.843 55.300 -0.101 0.000 1.119 91 M CB -0.620 31.994 32.600 0.023 0.000 1.377 91 M HN 0.019 nan 8.290 nan 0.000 0.415 92 D N 0.757 121.137 120.400 -0.033 0.000 2.117 92 D HA -0.084 4.559 4.640 0.005 0.000 0.197 92 D C 1.927 178.197 176.300 -0.050 0.000 0.987 92 D CA 1.559 55.547 54.000 -0.021 0.000 0.829 92 D CB -0.119 40.688 40.800 0.011 0.000 0.961 92 D HN 0.338 nan 8.370 nan 0.000 0.460 93 A N 0.113 122.891 122.820 -0.070 0.000 2.119 93 A HA -0.019 4.304 4.320 0.005 0.000 0.217 93 A C 2.046 179.547 177.584 -0.138 0.000 1.153 93 A CA 0.895 52.888 52.037 -0.073 0.000 0.692 93 A CB 0.060 19.046 19.000 -0.023 0.000 0.799 93 A HN 0.095 nan 8.150 nan 0.000 0.458 94 S N -0.564 114.985 115.700 -0.252 0.000 2.557 94 S HA 0.392 4.866 4.470 0.005 0.000 0.223 94 S C 1.755 176.266 174.600 -0.149 0.000 0.969 94 S CA 0.301 58.345 58.200 -0.260 0.000 0.927 94 S CB 0.324 63.227 63.200 -0.496 0.000 0.806 94 S HN 0.698 nan 8.310 nan 0.000 0.489 95 A N 2.076 124.833 122.820 -0.104 0.000 1.940 95 A HA -0.057 4.266 4.320 0.005 0.000 0.219 95 A C 1.969 179.522 177.584 -0.051 0.000 1.176 95 A CA 1.113 53.110 52.037 -0.066 0.000 0.631 95 A CB -0.492 18.482 19.000 -0.043 0.000 0.814 95 A HN 0.427 nan 8.150 nan 0.000 0.446 96 L N -0.179 121.017 121.223 -0.044 0.000 2.056 96 L HA -0.111 4.233 4.340 0.005 0.000 0.207 96 L C 2.790 179.641 176.870 -0.032 0.000 1.078 96 L CA 2.628 57.449 54.840 -0.032 0.000 0.749 96 L CB -1.348 40.699 42.059 -0.021 0.000 0.901 96 L HN 0.708 nan 8.230 nan 0.000 0.433 97 T N -3.836 110.696 114.554 -0.037 0.000 2.990 97 T HA 0.349 4.702 4.350 0.005 0.000 0.249 97 T C 0.922 175.598 174.700 -0.039 0.000 1.039 97 T CA 0.477 62.558 62.100 -0.032 0.000 1.036 97 T CB 0.575 69.430 68.868 -0.023 0.000 0.994 97 T HN 0.443 nan 8.240 nan 0.000 0.489 98 G N 1.424 110.190 108.800 -0.058 0.000 2.722 98 G HA2 -0.076 3.888 3.960 0.005 0.000 0.686 98 G HA3 -0.076 3.888 3.960 0.005 0.000 0.686 98 G C -0.580 174.284 174.900 -0.059 0.000 1.282 98 G CA -0.587 44.477 45.100 -0.059 0.000 0.817 98 G HN 0.657 nan 8.290 nan 0.000 0.605 99 I N 2.777 123.312 120.570 -0.058 0.000 2.556 99 I HA 0.159 4.332 4.170 0.005 0.000 0.284 99 I C -1.465 174.666 176.117 0.024 0.000 1.114 99 I CA -1.405 59.884 61.300 -0.019 0.000 1.418 99 I CB 0.795 38.825 38.000 0.050 0.000 1.394 99 I HN 0.242 nan 8.210 nan 0.000 0.552 100 P HA -0.041 nan 4.420 nan 0.000 0.265 100 P C 0.806 178.124 177.300 0.029 0.000 1.193 100 P CA -0.065 63.047 63.100 0.020 0.000 0.765 100 P CB 0.667 32.374 31.700 0.012 0.000 0.823 101 L N 6.167 127.413 121.223 0.038 0.000 2.021 101 L HA -0.161 4.182 4.340 0.005 0.000 0.215 101 L C -0.912 175.974 176.870 0.028 0.000 1.074 101 L CA 2.312 57.193 54.840 0.068 0.000 0.760 101 L CB -1.543 40.556 42.059 0.067 0.000 0.889 101 L HN 0.377 nan 8.230 nan 0.000 0.433 102 P HA -0.197 nan 4.420 nan 0.000 0.216 102 P C 1.691 178.943 177.300 -0.080 0.000 1.150 102 P CA 1.250 64.314 63.100 -0.061 0.000 0.837 102 P CB -0.043 31.621 31.700 -0.060 0.000 0.786 103 L N -1.024 120.143 121.223 -0.094 0.000 2.072 103 L HA -0.042 4.301 4.340 0.005 0.000 0.205 103 L C 2.146 178.866 176.870 -0.249 0.000 1.079 103 L CA 1.513 56.209 54.840 -0.240 0.000 0.752 103 L CB -1.078 40.850 42.059 -0.218 0.000 0.906 103 L HN -0.130 nan 8.230 nan 0.000 0.436 104 I N -0.370 120.187 120.570 -0.021 0.000 2.163 104 I HA -0.350 3.824 4.170 0.005 0.000 0.243 104 I C 2.540 178.773 176.117 0.193 0.000 1.085 104 I CA 1.674 63.065 61.300 0.152 0.000 1.347 104 I CB -0.410 37.748 38.000 0.264 0.000 1.044 104 I HN 0.307 nan 8.210 nan 0.000 0.408 105 K N 0.530 121.018 120.400 0.146 0.000 2.057 105 K HA -0.212 4.111 4.320 0.005 0.000 0.207 105 K C 2.365 179.087 176.600 0.203 0.000 1.049 105 K CA 1.777 58.159 56.287 0.158 0.000 0.931 105 K CB -0.099 32.319 32.500 -0.136 0.000 0.714 105 K HN 0.147 nan 8.250 nan 0.000 0.440 106 S N -0.479 115.263 115.700 0.070 0.000 2.356 106 S HA -0.158 4.315 4.470 0.005 0.000 0.223 106 S C 1.901 176.653 174.600 0.253 0.000 1.032 106 S CA 0.998 59.259 58.200 0.101 0.000 1.005 106 S CB -0.381 62.805 63.200 -0.024 0.000 0.867 106 S HN 0.390 nan 8.310 nan 0.000 0.449 107 Y N 1.255 121.622 120.300 0.111 0.000 2.145 107 Y HA -0.004 4.549 4.550 0.005 0.000 0.286 107 Y C 2.343 178.283 175.900 0.067 0.000 1.145 107 Y CA 0.607 58.755 58.100 0.079 0.000 1.148 107 Y CB -1.353 37.159 38.460 0.087 0.000 0.981 107 Y HN 0.302 nan 8.280 nan 0.000 0.507 108 L N -0.687 120.698 121.223 0.269 0.000 2.012 108 L HA -0.237 4.106 4.340 0.005 0.000 0.210 108 L C 2.266 179.188 176.870 0.086 0.000 1.073 108 L CA 1.621 56.547 54.840 0.144 0.000 0.748 108 L CB -1.257 40.842 42.059 0.067 0.000 0.891 108 L HN 0.141 nan 8.230 nan 0.000 0.431 109 F N 0.245 120.124 119.950 -0.118 0.000 2.095 109 F HA -0.263 4.268 4.527 0.005 0.000 0.298 109 F C 2.528 178.185 175.800 -0.238 0.000 1.104 109 F CA 2.104 59.808 58.000 -0.493 0.000 1.232 109 F CB -0.449 38.258 39.000 -0.487 0.000 0.987 109 F HN 0.242 nan 8.300 nan 0.000 0.475 110 Q N 0.021 119.793 119.800 -0.047 0.000 2.084 110 Q HA -0.193 4.150 4.340 0.005 0.000 0.202 110 Q C 2.363 178.290 176.000 -0.122 0.000 0.978 110 Q CA 1.929 57.676 55.803 -0.093 0.000 0.844 110 Q CB -0.377 28.396 28.738 0.058 0.000 0.898 110 Q HN 0.466 nan 8.270 nan 0.000 0.426 111 L N 0.242 121.422 121.223 -0.072 0.000 2.141 111 L HA -0.183 4.160 4.340 0.005 0.000 0.209 111 L C 2.237 179.041 176.870 -0.112 0.000 1.094 111 L CA 0.782 55.580 54.840 -0.069 0.000 0.763 111 L CB -0.321 41.716 42.059 -0.037 0.000 0.908 111 L HN 0.259 nan 8.230 nan 0.000 0.437 112 L N -0.866 120.258 121.223 -0.165 0.000 2.141 112 L HA -0.195 4.148 4.340 0.005 0.000 0.209 112 L C 2.666 179.390 176.870 -0.243 0.000 1.094 112 L CA 1.048 55.781 54.840 -0.178 0.000 0.763 112 L CB -0.345 41.596 42.059 -0.197 0.000 0.908 112 L HN 0.334 nan 8.230 nan 0.000 0.437 113 Q N -0.400 119.199 119.800 -0.335 0.000 2.046 113 Q HA -0.144 4.199 4.340 0.005 0.000 0.200 113 Q C 2.326 178.156 176.000 -0.283 0.000 0.975 113 Q CA 1.483 57.117 55.803 -0.283 0.000 0.836 113 Q CB -0.412 28.171 28.738 -0.258 0.000 0.896 113 Q HN 0.593 nan 8.270 nan 0.000 0.428 114 G N 1.012 109.645 108.800 -0.279 0.000 2.440 114 G HA2 -0.236 3.728 3.960 0.005 0.000 0.218 114 G HA3 -0.236 3.728 3.960 0.005 0.000 0.218 114 G C 1.410 176.115 174.900 -0.326 0.000 1.154 114 G CA 0.592 45.442 45.100 -0.417 0.000 0.767 114 G HN 0.164 nan 8.290 nan 0.000 0.552 115 L N 0.558 121.643 121.223 -0.231 0.000 2.056 115 L HA -0.037 4.306 4.340 0.005 0.000 0.207 115 L C 3.450 180.060 176.870 -0.432 0.000 1.078 115 L CA 0.923 55.537 54.840 -0.376 0.000 0.749 115 L CB -0.507 41.359 42.059 -0.321 0.000 0.901 115 L HN 0.319 nan 8.230 nan 0.000 0.433 116 A N 0.095 122.790 122.820 -0.209 0.000 1.917 116 A HA -0.297 4.026 4.320 0.005 0.000 0.219 116 A C 2.160 179.721 177.584 -0.038 0.000 1.182 116 A CA 1.850 53.846 52.037 -0.069 0.000 0.633 116 A CB -0.853 18.119 19.000 -0.046 0.000 0.819 116 A HN 0.400 nan 8.150 nan 0.000 0.448 117 F N 0.459 120.251 119.950 -0.264 0.000 2.051 117 F HA -0.230 4.300 4.527 0.005 0.000 0.296 117 F C 2.589 178.309 175.800 -0.133 0.000 1.122 117 F CA 1.724 59.592 58.000 -0.220 0.000 1.201 117 F CB -0.877 37.806 39.000 -0.529 0.000 0.978 117 F HN 0.313 nan 8.300 nan 0.000 0.472 118 C N 0.393 119.516 119.300 -0.295 0.000 2.393 118 C HA -0.252 4.211 4.460 0.005 0.000 0.276 118 C C 2.699 177.668 174.990 -0.034 0.000 1.215 118 C CA 1.718 60.529 59.018 -0.345 0.000 1.743 118 C CB -1.909 25.478 27.740 -0.589 0.000 2.044 118 C HN 0.568 nan 8.230 nan 0.000 0.464 119 H N 0.782 119.840 119.070 -0.020 0.000 2.422 119 H HA -0.135 4.424 4.556 0.005 0.000 0.298 119 H C 2.419 177.731 175.328 -0.026 0.000 1.098 119 H CA 1.442 57.508 56.048 0.030 0.000 1.315 119 H CB -0.086 29.717 29.762 0.067 0.000 1.382 119 H HN 0.634 nan 8.280 nan 0.000 0.523 120 S N 0.148 115.873 115.700 0.042 0.000 2.481 120 S HA -0.139 4.335 4.470 0.005 0.000 0.231 120 S C 1.185 175.668 174.600 -0.194 0.000 0.996 120 S CA 0.958 59.119 58.200 -0.066 0.000 0.942 120 S CB -0.170 62.974 63.200 -0.093 0.000 0.768 120 S HN 0.494 nan 8.310 nan 0.000 0.520 121 H N 1.120 120.056 119.070 -0.223 0.000 2.520 121 H HA 0.461 5.020 4.556 0.006 0.000 0.284 121 H C 0.208 175.479 175.328 -0.095 0.000 1.037 121 H CA -0.234 55.689 56.048 -0.209 0.000 1.168 121 H CB 0.055 29.609 29.762 -0.347 0.000 1.497 121 H HN 0.303 nan 8.280 nan 0.000 0.547 122 R N -0.836 119.684 120.500 0.033 0.000 3.641 122 R HA -0.120 4.223 4.340 0.005 0.000 0.286 122 R C -1.127 175.230 176.300 0.095 0.000 1.153 122 R CA 0.442 56.571 56.100 0.048 0.000 0.775 122 R CB -2.212 28.094 30.300 0.010 0.000 1.215 122 R HN 0.035 nan 8.270 nan 0.000 0.474 123 V N 1.987 121.994 119.914 0.155 0.000 2.444 123 V HA 0.500 4.623 4.120 0.005 0.000 0.294 123 V C 0.261 176.620 176.094 0.441 0.000 1.022 123 V CA -0.738 61.692 62.300 0.216 0.000 0.850 123 V CB 1.696 33.599 31.823 0.134 0.000 0.992 123 V HN 0.177 nan 8.190 nan 0.000 0.426 124 L N 2.282 123.759 121.223 0.422 0.000 2.330 124 L HA 0.632 4.976 4.340 0.005 0.000 0.271 124 L C 1.054 178.111 176.870 0.312 0.000 1.013 124 L CA -0.794 54.340 54.840 0.490 0.000 0.816 124 L CB 1.151 43.391 42.059 0.301 0.000 1.287 124 L HN 0.577 nan 8.230 nan 0.000 0.435 125 H N 0.883 119.896 119.070 -0.094 0.000 2.294 125 H HA 0.053 4.612 4.556 0.005 0.000 0.306 125 H C 0.887 176.105 175.328 -0.184 0.000 1.065 125 H CA 2.138 57.794 56.048 -0.654 0.000 1.343 125 H CB 0.317 29.526 29.762 -0.921 0.000 1.396 125 H HN 0.720 nan 8.280 nan 0.000 0.506 126 R N -1.992 118.591 120.500 0.138 0.000 3.606 126 R HA -0.188 4.155 4.340 0.005 0.000 0.439 126 R C -0.384 175.995 176.300 0.131 0.000 0.585 126 R CA 1.378 57.553 56.100 0.126 0.000 1.521 126 R CB -1.655 28.737 30.300 0.152 0.000 2.112 126 R HN 0.421 nan 8.270 nan 0.000 0.375 127 D N 0.543 121.125 120.400 0.303 0.000 2.952 127 D HA 0.291 4.934 4.640 0.005 0.000 0.373 127 D C -0.652 175.713 176.300 0.108 0.000 1.360 127 D CA -0.221 53.902 54.000 0.205 0.000 0.788 127 D CB 0.368 41.246 40.800 0.130 0.000 1.192 127 D HN 0.114 nan 8.370 nan 0.000 0.462 128 L N 1.796 122.950 121.223 -0.116 0.000 2.453 128 L HA 0.256 4.599 4.340 0.005 0.000 0.272 128 L C 0.558 177.246 176.870 -0.304 0.000 1.182 128 L CA 0.515 55.098 54.840 -0.428 0.000 0.858 128 L CB 0.416 42.246 42.059 -0.381 0.000 1.120 128 L HN 0.182 nan 8.230 nan 0.000 0.474 129 K N 1.997 122.147 120.400 -0.417 0.000 2.597 129 K HA 0.389 4.713 4.320 0.005 0.000 0.282 129 K C -2.802 173.525 176.600 -0.455 0.000 0.975 129 K CA -1.607 54.299 56.287 -0.635 0.000 0.867 129 K CB 1.314 33.582 32.500 -0.387 0.000 1.465 129 K HN -0.061 nan 8.250 nan 0.000 0.417 130 P HA -0.269 nan 4.420 nan 0.000 0.216 130 P C 0.938 178.147 177.300 -0.152 0.000 1.150 130 P CA 1.518 64.488 63.100 -0.217 0.000 0.843 130 P CB 0.103 31.738 31.700 -0.108 0.000 0.787 131 Q N -1.475 118.237 119.800 -0.147 0.000 2.364 131 Q HA -0.063 4.280 4.340 0.005 0.000 0.207 131 Q C 0.670 176.598 176.000 -0.120 0.000 0.970 131 Q CA 1.157 56.894 55.803 -0.110 0.000 0.888 131 Q CB -0.886 27.793 28.738 -0.098 0.000 0.951 131 Q HN 0.314 nan 8.270 nan 0.000 0.469 132 N N 0.392 119.004 118.700 -0.147 0.000 2.230 132 N HA 0.243 4.986 4.740 0.005 0.000 0.202 132 N C -0.447 174.975 175.510 -0.147 0.000 1.119 132 N CA 0.161 53.133 53.050 -0.128 0.000 0.851 132 N CB 0.663 39.085 38.487 -0.109 0.000 0.990 132 N HN 0.202 nan 8.380 nan 0.000 0.497 133 L N 1.310 122.434 121.223 -0.165 0.000 2.305 133 L HA 0.489 4.832 4.340 0.005 0.000 0.284 133 L C -0.491 176.273 176.870 -0.177 0.000 1.013 133 L CA -0.530 54.206 54.840 -0.173 0.000 0.819 133 L CB 1.632 43.576 42.059 -0.192 0.000 1.227 133 L HN -0.225 nan 8.230 nan 0.000 0.417 134 L N 5.092 126.208 121.223 -0.179 0.000 2.334 134 L HA 0.670 5.013 4.340 0.005 0.000 0.276 134 L C -0.196 176.539 176.870 -0.225 0.000 1.014 134 L CA -0.735 53.991 54.840 -0.190 0.000 0.815 134 L CB 2.062 44.015 42.059 -0.175 0.000 1.268 134 L HN 0.559 nan 8.230 nan 0.000 0.428 135 I N -0.369 120.063 120.570 -0.229 0.000 3.002 135 I HA 0.687 4.860 4.170 0.005 0.000 0.310 135 I C -1.139 174.885 176.117 -0.154 0.000 1.087 135 I CA -0.714 60.438 61.300 -0.247 0.000 1.017 135 I CB 2.304 40.089 38.000 -0.359 0.000 1.226 135 I HN 0.652 nan 8.210 nan 0.000 0.443 136 N N -0.062 118.572 118.700 -0.110 0.000 2.761 136 N HA 0.357 5.100 4.740 0.005 0.000 0.283 136 N C 0.448 175.921 175.510 -0.061 0.000 1.377 136 N CA -0.157 52.855 53.050 -0.062 0.000 0.791 136 N CB 0.739 39.209 38.487 -0.028 0.000 1.540 136 N HN 0.728 nan 8.380 nan 0.000 0.539 137 T N -3.244 111.280 114.554 -0.052 0.000 2.962 137 T HA -0.050 4.303 4.350 0.005 0.000 0.270 137 T C 0.755 175.442 174.700 -0.021 0.000 1.088 137 T CA 1.198 63.271 62.100 -0.046 0.000 1.127 137 T CB -0.429 68.408 68.868 -0.051 0.000 0.883 137 T HN 0.638 nan 8.240 nan 0.000 0.493 138 E N 0.822 121.015 120.200 -0.012 0.000 2.502 138 E HA 0.338 4.692 4.350 0.005 0.000 0.194 138 E C 1.526 178.134 176.600 0.014 0.000 1.062 138 E CA 0.244 56.644 56.400 -0.000 0.000 0.867 138 E CB -0.135 29.564 29.700 -0.001 0.000 0.888 138 E HN 0.678 nan 8.360 nan 0.000 0.510 139 G N 0.486 109.304 108.800 0.030 0.000 2.176 139 G HA2 -0.259 3.704 3.960 0.005 0.000 0.232 139 G HA3 -0.259 3.704 3.960 0.005 0.000 0.232 139 G C 0.295 175.299 174.900 0.173 0.000 0.986 139 G CA -0.091 45.062 45.100 0.087 0.000 0.643 139 G HN 0.442 nan 8.290 nan 0.000 0.522 140 A N -0.340 122.530 122.820 0.084 0.000 2.286 140 A HA 0.858 5.181 4.320 0.005 0.000 0.286 140 A C 0.001 177.562 177.584 -0.037 0.000 1.097 140 A CA 0.157 52.224 52.037 0.050 0.000 0.821 140 A CB 0.994 19.992 19.000 -0.003 0.000 1.076 140 A HN 1.459 nan 8.150 nan 0.000 0.490 141 I N 0.115 120.626 120.570 -0.099 0.000 2.686 141 I HA 0.543 4.716 4.170 0.005 0.000 0.295 141 I C -1.037 174.992 176.117 -0.146 0.000 1.114 141 I CA -0.577 60.557 61.300 -0.277 0.000 1.038 141 I CB 1.840 39.486 38.000 -0.589 0.000 1.238 141 I HN 0.711 nan 8.210 nan 0.000 0.420 142 K N 7.085 127.402 120.400 -0.139 0.000 2.426 142 K HA 0.537 4.860 4.320 0.005 0.000 0.251 142 K C -1.506 175.069 176.600 -0.041 0.000 0.941 142 K CA -0.845 55.405 56.287 -0.062 0.000 0.808 142 K CB 2.568 35.044 32.500 -0.041 0.000 1.265 142 K HN 0.478 nan 8.250 nan 0.000 0.432 143 L N 2.087 123.338 121.223 0.046 0.000 2.367 143 L HA 0.388 4.731 4.340 0.005 0.000 0.275 143 L C 0.069 177.038 176.870 0.165 0.000 1.129 143 L CA -0.180 54.745 54.840 0.141 0.000 0.839 143 L CB 0.891 43.209 42.059 0.433 0.000 1.133 143 L HN 0.706 nan 8.230 nan 0.000 0.453 144 A N 1.691 124.574 122.820 0.105 0.000 2.380 144 A HA 0.608 4.931 4.320 0.005 0.000 0.315 144 A C -0.120 177.506 177.584 0.069 0.000 1.101 144 A CA -0.398 51.643 52.037 0.006 0.000 0.771 144 A CB 1.156 20.079 19.000 -0.128 0.000 1.287 144 A HN 0.783 nan 8.150 nan 0.000 0.436 145 D N -1.239 119.089 120.400 -0.121 0.000 2.907 145 D HA -0.154 4.489 4.640 0.005 0.000 0.226 145 D C -0.686 175.531 176.300 -0.138 0.000 1.141 145 D CA 1.121 55.066 54.000 -0.092 0.000 0.779 145 D CB -1.583 39.217 40.800 -0.001 0.000 1.095 145 D HN 0.428 nan 8.370 nan 0.000 0.430 146 F N 0.444 120.327 119.950 -0.113 0.000 2.467 146 F HA 0.445 4.976 4.527 0.006 0.000 0.362 146 F C 1.863 177.587 175.800 -0.126 0.000 1.090 146 F CA 1.336 59.231 58.000 -0.176 0.000 1.202 146 F CB 0.802 39.832 39.000 0.050 0.000 1.113 146 F HN 0.159 nan 8.300 nan 0.000 0.541 147 G N 4.485 113.328 108.800 0.072 0.000 2.267 147 G HA2 -0.323 3.640 3.960 0.005 0.000 0.257 147 G HA3 -0.323 3.640 3.960 0.005 0.000 0.257 147 G C 1.152 176.018 174.900 -0.057 0.000 0.998 147 G CA 0.395 45.545 45.100 0.083 0.000 0.620 147 G HN 0.641 nan 8.290 nan 0.000 0.529 148 L N 0.487 121.665 121.223 -0.075 0.000 2.450 148 L HA 0.120 4.464 4.340 0.005 0.000 0.224 148 L C 3.122 179.972 176.870 -0.034 0.000 1.149 148 L CA 1.333 56.083 54.840 -0.149 0.000 0.816 148 L CB -0.586 41.434 42.059 -0.065 0.000 0.932 148 L HN 0.500 nan 8.230 nan 0.000 0.449 149 A N 0.457 123.311 122.820 0.057 0.000 1.855 149 A HA -0.183 4.140 4.320 0.005 0.000 0.213 149 A C 2.475 180.110 177.584 0.085 0.000 1.195 149 A CA 1.209 53.342 52.037 0.160 0.000 0.610 149 A CB -0.418 18.643 19.000 0.102 0.000 0.837 149 A HN 0.316 nan 8.150 nan 0.000 0.444 150 R N -0.264 120.244 120.500 0.014 0.000 2.092 150 R HA -0.057 4.286 4.340 0.005 0.000 0.231 150 R C 2.252 178.494 176.300 -0.096 0.000 1.119 150 R CA 1.345 57.441 56.100 -0.008 0.000 0.970 150 R CB -0.405 29.893 30.300 -0.003 0.000 0.864 150 R HN 0.419 nan 8.270 nan 0.000 0.440 151 A N 0.457 123.129 122.820 -0.247 0.000 1.859 151 A HA -0.154 4.169 4.320 0.005 0.000 0.217 151 A C 1.399 178.668 177.584 -0.526 0.000 1.198 151 A CA 1.547 53.269 52.037 -0.525 0.000 0.629 151 A CB -0.439 17.996 19.000 -0.942 0.000 0.830 151 A HN 0.345 nan 8.150 nan 0.000 0.446 152 F N -1.867 118.053 119.950 -0.050 0.000 2.435 152 F HA 0.557 5.088 4.527 0.007 0.000 0.227 152 F C 1.328 177.178 175.800 0.084 0.000 1.040 152 F CA 0.230 58.230 58.000 0.000 0.000 1.025 152 F CB -0.696 38.287 39.000 -0.028 0.000 1.256 152 F HN 0.475 nan 8.300 nan 0.000 0.664 153 G N -0.804 108.261 108.800 0.442 0.000 2.328 153 G HA2 0.462 4.425 3.960 0.005 0.000 0.295 153 G HA3 0.462 4.425 3.960 0.005 0.000 0.295 153 G C -2.367 172.710 174.900 0.295 0.000 1.413 153 G CA -0.737 44.534 45.100 0.285 0.000 0.817 153 G HN 0.073 nan 8.290 nan 0.000 0.546 154 V N 2.925 122.935 119.914 0.160 0.000 2.275 154 V HA 0.472 4.596 4.120 0.005 0.000 0.272 154 V C -1.459 174.651 176.094 0.027 0.000 1.028 154 V CA -1.000 61.342 62.300 0.070 0.000 0.810 154 V CB 0.653 32.515 31.823 0.065 0.000 1.043 154 V HN 0.717 nan 8.190 nan 0.000 0.453 155 P HA 0.301 nan 4.420 nan 0.000 0.276 155 P C 0.992 178.274 177.300 -0.030 0.000 1.244 155 P CA -0.277 62.816 63.100 -0.011 0.000 0.801 155 P CB 2.132 33.822 31.700 -0.018 0.000 1.006 156 V N 0.610 120.514 119.914 -0.017 0.000 2.358 156 V HA -0.092 4.031 4.120 0.005 0.000 0.246 156 V C 1.247 177.320 176.094 -0.035 0.000 1.047 156 V CA 1.578 63.864 62.300 -0.023 0.000 1.035 156 V CB -0.717 31.098 31.823 -0.013 0.000 0.658 156 V HN 0.564 nan 8.190 nan 0.000 0.452 157 R N 0.247 120.731 120.500 -0.027 0.000 2.750 157 R HA 0.486 4.829 4.340 0.005 0.000 0.281 157 R C 0.073 176.344 176.300 -0.048 0.000 0.972 157 R CA -0.132 55.949 56.100 -0.032 0.000 0.912 157 R CB 1.262 31.567 30.300 0.009 0.000 1.187 157 R HN 0.402 nan 8.270 nan 0.000 0.464 158 T N -1.478 113.026 114.554 -0.083 0.000 2.729 158 T HA 0.037 4.390 4.350 0.005 0.000 0.298 158 T C 1.489 176.133 174.700 -0.093 0.000 1.013 158 T CA -0.222 61.831 62.100 -0.078 0.000 0.957 158 T CB 0.121 68.945 68.868 -0.072 0.000 1.130 158 T HN 0.649 nan 8.240 nan 0.000 0.526 159 Y N -0.047 120.140 120.300 -0.189 0.000 2.333 159 Y HA 0.038 4.592 4.550 0.007 0.000 0.290 159 Y C 1.813 177.434 175.900 -0.466 0.000 1.144 159 Y CA 1.200 59.169 58.100 -0.218 0.000 1.228 159 Y CB -1.715 36.650 38.460 -0.158 0.000 0.985 159 Y HN 0.617 nan 8.280 nan 0.000 0.542 160 T N -0.850 112.949 114.554 -1.258 0.000 3.235 160 T HA 0.106 4.459 4.350 0.005 0.000 0.251 160 T C 0.013 174.189 174.700 -0.872 0.000 1.060 160 T CA 0.400 61.720 62.100 -1.301 0.000 0.949 160 T CB -0.718 67.595 68.868 -0.925 0.000 1.020 160 T HN 0.660 nan 8.240 nan 0.000 0.564 161 H N -0.441 118.491 119.070 -0.232 0.000 3.366 161 H HA -0.148 4.409 4.556 0.003 0.000 0.233 161 H C -0.008 175.247 175.328 -0.122 0.000 1.102 161 H CA 0.987 56.952 56.048 -0.139 0.000 1.184 161 H CB -2.083 27.605 29.762 -0.122 0.000 1.216 161 H HN 0.579 nan 8.280 nan 0.000 0.317 162 E N 1.461 121.590 120.200 -0.118 0.000 2.376 162 E HA 0.292 4.645 4.350 0.005 0.000 0.266 162 E C 0.398 176.950 176.600 -0.080 0.000 1.009 162 E CA -0.115 56.227 56.400 -0.096 0.000 0.902 162 E CB 1.079 30.702 29.700 -0.127 0.000 0.972 162 E HN 0.047 nan 8.360 nan 0.000 0.439 163 V N 4.011 123.883 119.914 -0.069 0.000 2.655 163 V HA -0.037 4.086 4.120 0.005 0.000 0.300 163 V C 0.354 176.388 176.094 -0.101 0.000 1.044 163 V CA -0.150 62.108 62.300 -0.071 0.000 1.095 163 V CB 1.194 32.981 31.823 -0.061 0.000 0.952 163 V HN 0.423 nan 8.190 nan 0.000 0.485 164 V N 5.190 125.048 119.914 -0.093 0.000 2.530 164 V HA 0.212 4.336 4.120 0.005 0.000 0.282 164 V C 0.799 176.818 176.094 -0.124 0.000 1.048 164 V CA 0.179 62.416 62.300 -0.106 0.000 0.997 164 V CB 1.652 33.426 31.823 -0.083 0.000 0.987 164 V HN 1.094 nan 8.190 nan 0.000 0.477 165 T N 6.569 121.018 114.554 -0.176 0.000 2.916 165 T HA 0.224 4.577 4.350 0.005 0.000 0.303 165 T C 0.816 175.453 174.700 -0.105 0.000 1.025 165 T CA 0.111 62.043 62.100 -0.280 0.000 1.142 165 T CB 0.219 68.842 68.868 -0.408 0.000 0.947 165 T HN 0.646 nan 8.240 nan 0.000 0.544 166 L N 3.732 124.924 121.223 -0.052 0.000 2.664 166 L HA 0.205 4.548 4.340 0.005 0.000 0.233 166 L C 1.658 178.643 176.870 0.192 0.000 1.113 166 L CA -0.388 54.501 54.840 0.081 0.000 0.896 166 L CB -0.069 42.036 42.059 0.078 0.000 1.163 166 L HN 0.661 nan 8.230 nan 0.000 0.497 167 W N 0.353 121.560 121.300 -0.156 0.000 2.313 167 W HA -0.219 4.444 4.660 0.005 0.000 0.293 167 W C 1.623 177.860 176.519 -0.469 0.000 1.216 167 W CA 0.817 57.930 57.345 -0.386 0.000 1.223 167 W CB -1.175 27.860 29.460 -0.707 0.000 1.138 167 W HN 0.252 nan 8.180 nan 0.000 0.535 168 Y N -1.142 119.383 120.300 0.375 0.000 2.507 168 Y HA 0.274 4.827 4.550 0.005 0.000 0.254 168 Y C 1.278 177.392 175.900 0.358 0.000 1.171 168 Y CA -0.748 57.563 58.100 0.351 0.000 1.238 168 Y CB -0.471 38.118 38.460 0.215 0.000 1.148 168 Y HN -0.318 nan 8.280 nan 0.000 0.525 169 R N 1.982 122.652 120.500 0.282 0.000 2.442 169 R HA 0.473 4.817 4.340 0.005 0.000 0.291 169 R C 0.212 176.428 176.300 -0.140 0.000 1.069 169 R CA -0.104 56.048 56.100 0.087 0.000 1.022 169 R CB 0.390 30.694 30.300 0.005 0.000 0.976 169 R HN 0.241 nan 8.270 nan 0.000 0.443 170 A N 6.447 129.051 122.820 -0.359 0.000 2.425 170 A HA 0.209 4.532 4.320 0.005 0.000 0.242 170 A C -1.521 175.647 177.584 -0.694 0.000 1.077 170 A CA -1.277 50.180 52.037 -0.966 0.000 0.781 170 A CB 0.171 18.890 19.000 -0.469 0.000 1.020 170 A HN 0.760 nan 8.150 nan 0.000 0.494 171 P HA -0.227 nan 4.420 nan 0.000 0.216 171 P C 1.016 178.394 177.300 0.130 0.000 1.150 171 P CA 1.665 64.644 63.100 -0.201 0.000 0.837 171 P CB 0.030 31.762 31.700 0.053 0.000 0.786 172 E N 0.594 120.910 120.200 0.193 0.000 2.153 172 E HA -0.143 4.211 4.350 0.005 0.000 0.194 172 E C 2.181 178.867 176.600 0.144 0.000 0.988 172 E CA 1.006 57.611 56.400 0.342 0.000 0.811 172 E CB -1.168 28.760 29.700 0.381 0.000 0.746 172 E HN 0.317 nan 8.360 nan 0.000 0.466 173 I N 0.995 121.549 120.570 -0.026 0.000 2.286 173 I HA -0.210 3.964 4.170 0.005 0.000 0.245 173 I C 2.666 178.772 176.117 -0.019 0.000 1.104 173 I CA 0.791 62.042 61.300 -0.082 0.000 1.397 173 I CB -0.278 37.552 38.000 -0.283 0.000 1.072 173 I HN 0.024 nan 8.210 nan 0.000 0.417 174 L N 0.323 121.524 121.223 -0.037 0.000 2.131 174 L HA -0.167 4.176 4.340 0.005 0.000 0.210 174 L C 2.157 179.051 176.870 0.040 0.000 1.092 174 L CA 1.106 55.931 54.840 -0.025 0.000 0.759 174 L CB -0.341 41.671 42.059 -0.078 0.000 0.903 174 L HN 0.285 nan 8.230 nan 0.000 0.435 175 L N -0.350 120.933 121.223 0.100 0.000 2.612 175 L HA 0.148 4.492 4.340 0.005 0.000 0.230 175 L C 1.279 178.213 176.870 0.107 0.000 1.140 175 L CA 0.462 55.391 54.840 0.147 0.000 0.896 175 L CB -0.267 41.896 42.059 0.173 0.000 1.065 175 L HN 0.480 nan 8.230 nan 0.000 0.447 176 G N -0.524 108.325 108.800 0.083 0.000 2.132 176 G HA2 -0.293 3.670 3.960 0.005 0.000 0.234 176 G HA3 -0.293 3.670 3.960 0.005 0.000 0.234 176 G C 0.261 175.201 174.900 0.067 0.000 0.989 176 G CA -0.029 45.109 45.100 0.064 0.000 0.676 176 G HN 0.339 nan 8.290 nan 0.000 0.522 177 C N 2.147 121.517 119.300 0.116 0.000 2.627 177 C HA 0.514 4.977 4.460 0.005 0.000 0.404 177 C C 2.030 177.085 174.990 0.108 0.000 1.340 177 C CA 0.323 59.422 59.018 0.135 0.000 1.758 177 C CB -0.134 27.747 27.740 0.236 0.000 2.501 177 C HN 0.533 nan 8.230 nan 0.000 0.588 178 K N 4.024 124.352 120.400 -0.120 0.000 2.305 178 K HA -0.021 4.302 4.320 0.005 0.000 0.199 178 K C -0.369 175.811 176.600 -0.700 0.000 1.047 178 K CA 1.149 57.183 56.287 -0.422 0.000 0.976 178 K CB 0.084 32.164 32.500 -0.701 0.000 0.765 178 K HN 0.805 nan 8.250 nan 0.000 0.474 179 Y N 1.770 122.031 120.300 -0.065 0.000 2.525 179 Y HA 0.193 4.746 4.550 0.006 0.000 0.365 179 Y C -0.175 175.655 175.900 -0.117 0.000 0.929 179 Y CA -2.159 55.840 58.100 -0.167 0.000 1.196 179 Y CB -0.455 37.962 38.460 -0.071 0.000 1.232 179 Y HN 0.009 nan 8.280 nan 0.000 0.613 180 Y N -0.967 119.410 120.300 0.128 0.000 2.296 180 Y HA 0.582 5.135 4.550 0.006 0.000 0.343 180 Y C 0.739 176.700 175.900 0.100 0.000 1.292 180 Y CA -1.237 56.932 58.100 0.114 0.000 1.490 180 Y CB 0.242 38.752 38.460 0.084 0.000 1.359 180 Y HN 0.191 nan 8.280 nan 0.000 0.599 181 S N -1.268 114.621 115.700 0.314 0.000 2.776 181 S HA 0.284 4.758 4.470 0.005 0.000 0.306 181 S C 1.025 175.712 174.600 0.146 0.000 1.114 181 S CA -0.223 58.080 58.200 0.172 0.000 0.973 181 S CB 0.706 63.966 63.200 0.099 0.000 1.250 181 S HN 0.950 nan 8.310 nan 0.000 0.549 182 T N -1.756 112.775 114.554 -0.039 0.000 2.897 182 T HA -0.075 4.278 4.350 0.005 0.000 0.271 182 T C 1.900 176.531 174.700 -0.116 0.000 1.084 182 T CA 1.228 63.133 62.100 -0.324 0.000 1.123 182 T CB -1.117 67.204 68.868 -0.912 0.000 0.865 182 T HN 0.956 nan 8.240 nan 0.000 0.496 183 A N 1.827 124.662 122.820 0.024 0.000 2.076 183 A HA 0.039 4.362 4.320 0.005 0.000 0.220 183 A C 2.693 180.384 177.584 0.178 0.000 1.160 183 A CA 1.693 53.800 52.037 0.116 0.000 0.653 183 A CB -1.119 17.948 19.000 0.112 0.000 0.801 183 A HN 0.859 nan 8.150 nan 0.000 0.455 184 V N -1.995 118.012 119.914 0.154 0.000 2.490 184 V HA -0.212 3.912 4.120 0.005 0.000 0.250 184 V C 1.677 177.905 176.094 0.222 0.000 1.061 184 V CA 2.363 64.744 62.300 0.135 0.000 1.064 184 V CB -0.808 31.001 31.823 -0.023 0.000 0.670 184 V HN 0.408 nan 8.190 nan 0.000 0.461 185 D N 0.687 121.235 120.400 0.246 0.000 2.144 185 D HA -0.047 4.596 4.640 0.005 0.000 0.200 185 D C 2.227 178.683 176.300 0.260 0.000 0.978 185 D CA 1.380 55.539 54.000 0.266 0.000 0.833 185 D CB -0.119 40.922 40.800 0.402 0.000 0.961 185 D HN 0.418 nan 8.370 nan 0.000 0.470 186 I N 0.522 121.267 120.570 0.291 0.000 2.286 186 I HA -0.213 3.960 4.170 0.005 0.000 0.248 186 I C 2.348 178.605 176.117 0.234 0.000 1.115 186 I CA 0.720 62.163 61.300 0.239 0.000 1.392 186 I CB -1.016 37.120 38.000 0.226 0.000 1.065 186 I HN 0.272 nan 8.210 nan 0.000 0.418 187 W N 2.197 123.563 121.300 0.111 0.000 2.354 187 W HA -0.215 4.447 4.660 0.005 0.000 0.315 187 W C 2.573 179.183 176.519 0.151 0.000 1.206 187 W CA 1.868 59.280 57.345 0.112 0.000 1.290 187 W CB -0.472 29.041 29.460 0.088 0.000 1.152 187 W HN 0.088 nan 8.180 nan 0.000 0.489 188 S N 1.420 117.388 115.700 0.446 0.000 2.359 188 S HA -0.255 4.219 4.470 0.005 0.000 0.224 188 S C 1.728 176.440 174.600 0.187 0.000 1.035 188 S CA 1.717 60.132 58.200 0.359 0.000 1.018 188 S CB -0.970 62.380 63.200 0.251 0.000 0.876 188 S HN 0.252 nan 8.310 nan 0.000 0.448 189 L N 2.050 123.346 121.223 0.123 0.000 2.141 189 L HA 0.060 4.404 4.340 0.005 0.000 0.209 189 L C 2.225 179.162 176.870 0.112 0.000 1.094 189 L CA 1.761 56.650 54.840 0.081 0.000 0.763 189 L CB -1.324 40.775 42.059 0.067 0.000 0.908 189 L HN 0.307 nan 8.230 nan 0.000 0.437 190 G N -1.414 107.425 108.800 0.065 0.000 2.418 190 G HA2 -0.262 3.702 3.960 0.005 0.000 0.217 190 G HA3 -0.262 3.702 3.960 0.005 0.000 0.217 190 G C 1.593 176.480 174.900 -0.022 0.000 1.158 190 G CA 0.966 46.088 45.100 0.037 0.000 0.771 190 G HN 0.517 nan 8.290 nan 0.000 0.545 191 C N 0.317 119.578 119.300 -0.066 0.000 2.425 191 C HA 0.087 4.550 4.460 0.005 0.000 0.277 191 C C 2.818 177.890 174.990 0.137 0.000 1.280 191 C CA 0.322 59.325 59.018 -0.024 0.000 1.744 191 C CB -0.912 26.925 27.740 0.163 0.000 1.989 191 C HN 0.466 nan 8.230 nan 0.000 0.491 192 I N 0.023 120.718 120.570 0.208 0.000 2.286 192 I HA -0.157 4.016 4.170 0.005 0.000 0.245 192 I C 2.441 178.677 176.117 0.198 0.000 1.104 192 I CA 1.291 62.694 61.300 0.172 0.000 1.397 192 I CB -0.547 37.472 38.000 0.031 0.000 1.072 192 I HN 0.245 nan 8.210 nan 0.000 0.417 193 F N 2.433 122.391 119.950 0.012 0.000 2.069 193 F HA -0.259 4.271 4.527 0.005 0.000 0.298 193 F C 2.474 178.249 175.800 -0.040 0.000 1.113 193 F CA 1.414 59.421 58.000 0.011 0.000 1.214 193 F CB -0.916 38.078 39.000 -0.011 0.000 0.978 193 F HN 0.028 nan 8.300 nan 0.000 0.474 194 A N -0.053 122.641 122.820 -0.210 0.000 1.908 194 A HA -0.265 4.058 4.320 0.005 0.000 0.218 194 A C 2.304 179.748 177.584 -0.234 0.000 1.181 194 A CA 1.865 53.657 52.037 -0.410 0.000 0.627 194 A CB -1.140 17.587 19.000 -0.455 0.000 0.818 194 A HN 0.589 nan 8.150 nan 0.000 0.445 195 E N -0.768 119.373 120.200 -0.098 0.000 2.110 195 E HA -0.181 4.172 4.350 0.005 0.000 0.193 195 E C 2.076 178.679 176.600 0.004 0.000 0.988 195 E CA 1.304 57.683 56.400 -0.034 0.000 0.804 195 E CB -0.185 29.567 29.700 0.087 0.000 0.745 195 E HN 0.666 nan 8.360 nan 0.000 0.458 196 M N -0.117 119.524 119.600 0.068 0.000 2.117 196 M HA -0.163 4.320 4.480 0.005 0.000 0.262 196 M C 2.280 178.608 176.300 0.047 0.000 1.065 196 M CA 1.016 56.379 55.300 0.105 0.000 1.114 196 M CB -0.010 32.723 32.600 0.222 0.000 1.361 196 M HN 0.097 nan 8.290 nan 0.000 0.408 197 V N 0.107 120.017 119.914 -0.006 0.000 2.270 197 V HA -0.216 3.907 4.120 0.005 0.000 0.245 197 V C 2.544 178.581 176.094 -0.094 0.000 1.043 197 V CA 2.353 64.615 62.300 -0.064 0.000 1.014 197 V CB -1.103 30.600 31.823 -0.200 0.000 0.645 197 V HN 0.621 nan 8.190 nan 0.000 0.447 198 T N -3.117 111.356 114.554 -0.135 0.000 3.067 198 T HA 0.033 4.387 4.350 0.005 0.000 0.257 198 T C 1.055 175.694 174.700 -0.101 0.000 1.105 198 T CA 0.265 62.284 62.100 -0.135 0.000 1.104 198 T CB -0.112 68.643 68.868 -0.188 0.000 0.925 198 T HN 0.472 nan 8.240 nan 0.000 0.498 199 R N -0.003 120.451 120.500 -0.077 0.000 3.654 199 R HA -0.104 4.240 4.340 0.005 0.000 0.302 199 R C -0.099 176.164 176.300 -0.062 0.000 1.166 199 R CA 0.604 56.672 56.100 -0.054 0.000 0.810 199 R CB -1.898 28.370 30.300 -0.054 0.000 1.323 199 R HN 0.595 nan 8.270 nan 0.000 0.478 200 R N -0.113 120.335 120.500 -0.088 0.000 2.561 200 R HA 0.515 4.859 4.340 0.005 0.000 0.266 200 R C -0.996 175.206 176.300 -0.162 0.000 1.091 200 R CA 0.113 56.144 56.100 -0.116 0.000 0.927 200 R CB 1.450 31.663 30.300 -0.145 0.000 1.240 200 R HN 0.179 nan 8.270 nan 0.000 0.449 201 A N 3.432 126.142 122.820 -0.182 0.000 2.565 201 A HA 0.007 4.330 4.320 0.005 0.000 0.237 201 A C 0.877 178.215 177.584 -0.410 0.000 1.053 201 A CA -0.095 51.782 52.037 -0.267 0.000 0.755 201 A CB 0.247 18.927 19.000 -0.534 0.000 0.980 201 A HN 0.745 nan 8.150 nan 0.000 0.506 202 L N 2.053 122.993 121.223 -0.471 0.000 2.044 202 L HA 0.194 4.537 4.340 0.005 0.000 0.205 202 L C 0.140 176.476 176.870 -0.890 0.000 1.075 202 L CA 1.821 56.200 54.840 -0.768 0.000 0.747 202 L CB -0.273 41.185 42.059 -1.001 0.000 0.903 202 L HN 0.587 nan 8.230 nan 0.000 0.435 203 F N 1.363 121.109 119.950 -0.340 0.000 2.564 203 F HA 0.411 4.941 4.527 0.005 0.000 0.361 203 F C -2.152 173.301 175.800 -0.578 0.000 1.161 203 F CA -2.825 54.974 58.000 -0.334 0.000 1.198 203 F CB 0.389 39.302 39.000 -0.146 0.000 1.424 203 F HN 0.025 nan 8.300 nan 0.000 0.517 204 P HA 0.171 nan 4.420 nan 0.000 0.225 204 P C 0.507 177.402 177.300 -0.674 0.000 1.813 204 P CA 0.216 62.394 63.100 -1.537 0.000 1.013 204 P CB 0.484 31.270 31.700 -1.524 0.000 1.961 205 G N 2.025 110.671 108.800 -0.257 0.000 2.503 205 G HA2 0.222 4.186 3.960 0.005 0.000 0.257 205 G HA3 0.222 4.186 3.960 0.005 0.000 0.257 205 G C 0.415 175.437 174.900 0.202 0.000 1.214 205 G CA -0.427 44.668 45.100 -0.008 0.000 0.839 205 G HN 0.319 nan 8.290 nan 0.000 0.559 206 D N -1.669 118.797 120.400 0.110 0.000 2.501 206 D HA 0.158 4.801 4.640 0.005 0.000 0.224 206 D C 0.536 176.863 176.300 0.044 0.000 1.202 206 D CA 0.105 54.181 54.000 0.127 0.000 0.829 206 D CB 0.146 41.008 40.800 0.103 0.000 1.023 206 D HN 0.471 nan 8.370 nan 0.000 0.499 207 S N -1.655 114.048 115.700 0.006 0.000 2.587 207 S HA 0.260 4.733 4.470 0.005 0.000 0.269 207 S C 0.478 175.031 174.600 -0.078 0.000 1.154 207 S CA -0.788 57.389 58.200 -0.040 0.000 0.824 207 S CB 1.615 64.777 63.200 -0.062 0.000 1.118 207 S HN -0.130 nan 8.310 nan 0.000 0.462 208 E N 0.020 120.165 120.200 -0.092 0.000 2.085 208 E HA -0.130 4.224 4.350 0.005 0.000 0.194 208 E C 1.494 177.958 176.600 -0.228 0.000 0.994 208 E CA 1.443 57.770 56.400 -0.123 0.000 0.801 208 E CB -0.233 29.411 29.700 -0.094 0.000 0.743 208 E HN 0.574 nan 8.360 nan 0.000 0.453 209 I N 1.491 121.885 120.570 -0.293 0.000 2.353 209 I HA -0.192 3.981 4.170 0.005 0.000 0.248 209 I C 1.846 177.576 176.117 -0.644 0.000 1.119 209 I CA 1.351 62.312 61.300 -0.564 0.000 1.417 209 I CB -0.074 37.580 38.000 -0.578 0.000 1.078 209 I HN -0.039 nan 8.210 nan 0.000 0.421 210 D N -0.737 119.456 120.400 -0.346 0.000 2.144 210 D HA -0.248 4.395 4.640 0.005 0.000 0.200 210 D C 2.122 178.306 176.300 -0.194 0.000 0.978 210 D CA 1.008 54.879 54.000 -0.215 0.000 0.833 210 D CB 0.026 40.762 40.800 -0.107 0.000 0.961 210 D HN 0.287 nan 8.370 nan 0.000 0.470 211 Q N -0.168 119.520 119.800 -0.188 0.000 2.016 211 Q HA -0.077 4.266 4.340 0.005 0.000 0.200 211 Q C 2.040 177.869 176.000 -0.284 0.000 0.978 211 Q CA 1.138 56.847 55.803 -0.157 0.000 0.833 211 Q CB -0.712 27.973 28.738 -0.087 0.000 0.895 211 Q HN 0.373 nan 8.270 nan 0.000 0.427 212 L N -0.405 120.579 121.223 -0.398 0.000 1.989 212 L HA -0.152 4.191 4.340 0.005 0.000 0.211 212 L C 2.015 178.399 176.870 -0.810 0.000 1.071 212 L CA 1.786 56.230 54.840 -0.659 0.000 0.749 212 L CB -0.761 40.852 42.059 -0.743 0.000 0.890 212 L HN 0.274 nan 8.230 nan 0.000 0.431 213 F N -0.082 119.427 119.950 -0.735 0.000 2.216 213 F HA -0.126 4.405 4.527 0.006 0.000 0.300 213 F C 2.668 178.147 175.800 -0.534 0.000 1.085 213 F CA 1.041 58.697 58.000 -0.573 0.000 1.326 213 F CB -1.019 37.815 39.000 -0.278 0.000 1.027 213 F HN 0.134 nan 8.300 nan 0.000 0.497 214 R N 0.015 120.383 120.500 -0.220 0.000 2.092 214 R HA -0.099 4.244 4.340 0.005 0.000 0.231 214 R C 2.291 178.452 176.300 -0.232 0.000 1.119 214 R CA 1.185 57.172 56.100 -0.189 0.000 0.970 214 R CB -0.384 29.864 30.300 -0.087 0.000 0.864 214 R HN 0.247 nan 8.270 nan 0.000 0.440 215 I N 0.029 120.324 120.570 -0.458 0.000 2.179 215 I HA -0.277 3.896 4.170 0.005 0.000 0.242 215 I C 1.753 177.903 176.117 0.055 0.000 1.088 215 I CA 1.121 62.033 61.300 -0.646 0.000 1.357 215 I CB -0.286 37.443 38.000 -0.451 0.000 1.051 215 I HN 0.056 nan 8.210 nan 0.000 0.409 216 F N 1.401 121.344 119.950 -0.012 0.000 2.095 216 F HA -0.175 4.356 4.527 0.006 0.000 0.298 216 F C 2.684 178.491 175.800 0.012 0.000 1.104 216 F CA 1.286 59.364 58.000 0.131 0.000 1.232 216 F CB -1.327 37.800 39.000 0.212 0.000 0.987 216 F HN 0.019 nan 8.300 nan 0.000 0.475 217 R N -0.795 119.600 120.500 -0.176 0.000 2.152 217 R HA -0.111 4.232 4.340 0.005 0.000 0.232 217 R C 1.997 178.259 176.300 -0.064 0.000 1.117 217 R CA 1.735 57.589 56.100 -0.409 0.000 0.981 217 R CB -0.521 29.360 30.300 -0.698 0.000 0.870 217 R HN 0.242 nan 8.270 nan 0.000 0.451 218 T N 0.309 114.904 114.554 0.069 0.000 2.925 218 T HA 0.122 4.475 4.350 0.005 0.000 0.245 218 T C 1.525 176.354 174.700 0.216 0.000 1.025 218 T CA 0.560 62.751 62.100 0.151 0.000 1.149 218 T CB 0.196 69.252 68.868 0.313 0.000 0.866 218 T HN 0.080 nan 8.240 nan 0.000 0.437 219 L N 0.736 122.135 121.223 0.292 0.000 2.592 219 L HA 0.379 4.722 4.340 0.005 0.000 0.227 219 L C 1.103 178.234 176.870 0.435 0.000 1.127 219 L CA -0.258 54.788 54.840 0.343 0.000 0.884 219 L CB -0.502 41.697 42.059 0.233 0.000 1.065 219 L HN 0.429 nan 8.230 nan 0.000 0.457 220 G N 0.216 109.249 108.800 0.387 0.000 2.721 220 G HA2 -0.196 3.767 3.960 0.005 0.000 0.686 220 G HA3 -0.196 3.767 3.960 0.005 0.000 0.686 220 G C -0.236 174.818 174.900 0.256 0.000 1.236 220 G CA -0.843 44.453 45.100 0.327 0.000 0.786 220 G HN -0.048 nan 8.290 nan 0.000 0.616 221 T N 5.017 119.624 114.554 0.089 0.000 2.817 221 T HA 0.441 4.794 4.350 0.005 0.000 0.295 221 T C -1.129 173.333 174.700 -0.398 0.000 0.958 221 T CA 0.373 62.247 62.100 -0.377 0.000 1.157 221 T CB 0.978 69.699 68.868 -0.244 0.000 0.898 221 T HN 0.659 nan 8.240 nan 0.000 0.536 222 P HA 0.282 nan 4.420 nan 0.000 0.271 222 P C -0.959 176.203 177.300 -0.231 0.000 1.218 222 P CA -0.354 62.437 63.100 -0.516 0.000 0.780 222 P CB 0.847 32.081 31.700 -0.776 0.000 0.901 223 D N -0.197 120.135 120.400 -0.113 0.000 2.744 223 D HA 0.172 4.816 4.640 0.005 0.000 0.304 223 D C 0.802 177.056 176.300 -0.076 0.000 1.179 223 D CA -0.599 53.342 54.000 -0.100 0.000 1.024 223 D CB 0.072 40.840 40.800 -0.053 0.000 1.453 223 D HN 0.091 nan 8.370 nan 0.000 0.529 224 E N -0.404 119.736 120.200 -0.100 0.000 2.204 224 E HA -0.061 4.292 4.350 0.005 0.000 0.195 224 E C 1.986 178.588 176.600 0.003 0.000 0.990 224 E CA 0.582 56.941 56.400 -0.068 0.000 0.821 224 E CB -0.173 29.476 29.700 -0.085 0.000 0.750 224 E HN 0.361 nan 8.360 nan 0.000 0.477 225 V N 1.037 120.957 119.914 0.010 0.000 2.307 225 V HA -0.198 3.926 4.120 0.005 0.000 0.245 225 V C 2.521 178.651 176.094 0.060 0.000 1.045 225 V CA 1.865 64.182 62.300 0.029 0.000 1.024 225 V CB -0.538 31.299 31.823 0.023 0.000 0.651 225 V HN 0.252 nan 8.190 nan 0.000 0.449 226 V N -5.143 114.826 119.914 0.092 0.000 3.354 226 V HA 0.144 4.267 4.120 0.005 0.000 0.258 226 V C 0.639 176.865 176.094 0.220 0.000 1.159 226 V CA 0.150 62.528 62.300 0.131 0.000 1.125 226 V CB 0.186 32.113 31.823 0.173 0.000 0.774 226 V HN 0.582 nan 8.190 nan 0.000 0.464 227 W N 2.311 123.603 121.300 -0.014 0.000 2.330 227 W HA 0.595 5.258 4.660 0.005 0.000 0.286 227 W C -3.393 173.101 176.519 -0.041 0.000 1.019 227 W CA -3.263 54.079 57.345 -0.005 0.000 1.485 227 W CB 0.886 30.337 29.460 -0.015 0.000 1.457 227 W HN 0.094 nan 8.180 nan 0.000 0.359 228 P HA 0.202 nan 4.420 nan 0.000 0.261 228 P C 0.886 178.206 177.300 0.033 0.000 1.183 228 P CA 2.612 65.772 63.100 0.100 0.000 0.761 228 P CB 0.717 32.478 31.700 0.101 0.000 0.785 229 G N 2.048 110.777 108.800 -0.118 0.000 2.195 229 G HA2 -0.314 3.649 3.960 0.005 0.000 0.246 229 G HA3 -0.314 3.649 3.960 0.005 0.000 0.246 229 G C 1.034 175.681 174.900 -0.422 0.000 0.984 229 G CA 0.161 45.146 45.100 -0.191 0.000 0.633 229 G HN 0.511 nan 8.290 nan 0.000 0.525 230 V N 1.876 121.374 119.914 -0.693 0.000 2.392 230 V HA -0.115 4.008 4.120 0.005 0.000 0.249 230 V C 2.995 178.561 176.094 -0.881 0.000 1.059 230 V CA 3.863 65.539 62.300 -1.041 0.000 1.051 230 V CB -0.550 30.592 31.823 -1.134 0.000 0.658 230 V HN 1.117 nan 8.190 nan 0.000 0.455 231 T N -3.429 110.574 114.554 -0.917 0.000 3.072 231 T HA -0.035 4.318 4.350 0.005 0.000 0.266 231 T C 1.558 175.931 174.700 -0.544 0.000 1.127 231 T CA 1.327 62.676 62.100 -1.251 0.000 1.107 231 T CB -0.192 68.187 68.868 -0.815 0.000 0.910 231 T HN 0.448 nan 8.240 nan 0.000 0.513 232 S N 0.813 116.300 115.700 -0.354 0.000 2.540 232 S HA 0.402 4.875 4.470 0.005 0.000 0.218 232 S C 0.630 175.165 174.600 -0.109 0.000 0.977 232 S CA -0.398 57.701 58.200 -0.169 0.000 0.918 232 S CB -0.244 62.877 63.200 -0.131 0.000 0.806 232 S HN 0.523 nan 8.310 nan 0.000 0.496 233 M N 1.986 121.504 119.600 -0.136 0.000 2.238 233 M HA 0.152 4.635 4.480 0.005 0.000 0.347 233 M C -1.641 174.677 176.300 0.030 0.000 1.173 233 M CA -1.667 53.601 55.300 -0.053 0.000 1.147 233 M CB -0.244 32.302 32.600 -0.091 0.000 1.547 233 M HN -0.150 nan 8.290 nan 0.000 0.455 234 P HA -0.218 nan 4.420 nan 0.000 0.219 234 P C 0.203 177.530 177.300 0.045 0.000 1.158 234 P CA 1.587 64.706 63.100 0.033 0.000 0.895 234 P CB 0.138 31.855 31.700 0.029 0.000 0.792 235 D N -3.707 116.741 120.400 0.080 0.000 2.424 235 D HA 0.049 4.692 4.640 0.005 0.000 0.220 235 D C 0.062 176.442 176.300 0.133 0.000 1.150 235 D CA -0.301 53.754 54.000 0.093 0.000 0.831 235 D CB -0.376 40.489 40.800 0.109 0.000 0.981 235 D HN 0.235 nan 8.370 nan 0.000 0.500 236 Y N 2.310 122.605 120.300 -0.009 0.000 2.377 236 Y HA 0.166 4.719 4.550 0.006 0.000 0.330 236 Y C -0.104 175.507 175.900 -0.481 0.000 1.108 236 Y CA -0.087 57.947 58.100 -0.110 0.000 1.308 236 Y CB 0.534 38.937 38.460 -0.095 0.000 1.216 236 Y HN -0.382 nan 8.280 nan 0.000 0.518 237 K N 7.961 127.127 120.400 -2.057 0.000 2.323 237 K HA 0.280 4.603 4.320 0.005 0.000 0.259 237 K C -2.327 173.383 176.600 -1.483 0.000 0.947 237 K CA -2.140 53.292 56.287 -1.426 0.000 0.819 237 K CB 1.610 33.442 32.500 -1.113 0.000 1.109 237 K HN 0.411 nan 8.250 nan 0.000 0.429 238 P HA -0.154 nan 4.420 nan 0.000 0.219 238 P C 0.897 178.036 177.300 -0.268 0.000 1.146 238 P CA 1.168 64.106 63.100 -0.271 0.000 0.808 238 P CB 0.284 31.939 31.700 -0.075 0.000 0.779 239 S N -2.438 113.081 115.700 -0.303 0.000 2.603 239 S HA -0.021 4.452 4.470 0.005 0.000 0.229 239 S C 0.574 175.144 174.600 -0.049 0.000 0.972 239 S CA -0.086 58.022 58.200 -0.154 0.000 0.935 239 S CB -1.196 61.939 63.200 -0.109 0.000 0.769 239 S HN -0.128 nan 8.310 nan 0.000 0.536 240 F N 3.509 123.357 119.950 -0.171 0.000 2.607 240 F HA 0.339 4.870 4.527 0.005 0.000 0.374 240 F C -1.930 173.694 175.800 -0.294 0.000 1.104 240 F CA -2.630 55.300 58.000 -0.116 0.000 1.296 240 F CB -0.726 38.240 39.000 -0.055 0.000 1.085 240 F HN 0.047 nan 8.300 nan 0.000 0.584 241 P HA 0.074 nan 4.420 nan 0.000 0.269 241 P C -0.959 175.887 177.300 -0.756 0.000 1.215 241 P CA -0.165 62.456 63.100 -0.798 0.000 0.780 241 P CB 0.468 31.224 31.700 -1.572 0.000 0.898 242 K N 2.302 122.335 120.400 -0.612 0.000 2.300 242 K HA 0.227 4.550 4.320 0.005 0.000 0.264 242 K C -0.652 175.757 176.600 -0.319 0.000 1.083 242 K CA -0.289 55.791 56.287 -0.346 0.000 0.958 242 K CB 0.562 32.948 32.500 -0.190 0.000 1.318 242 K HN 0.472 nan 8.250 nan 0.000 0.448 243 W N 1.355 122.630 121.300 -0.042 0.000 2.438 243 W HA 0.416 5.079 4.660 0.006 0.000 0.324 243 W C 0.346 176.877 176.519 0.020 0.000 1.119 243 W CA -1.139 56.203 57.345 -0.004 0.000 1.221 243 W CB 1.286 30.758 29.460 0.020 0.000 1.253 243 W HN 0.440 nan 8.180 nan 0.000 0.555 244 A N 3.449 126.429 122.820 0.266 0.000 2.354 244 A HA 0.419 4.743 4.320 0.005 0.000 0.269 244 A C 0.320 178.020 177.584 0.193 0.000 1.109 244 A CA -0.581 51.563 52.037 0.178 0.000 0.800 244 A CB 0.417 19.494 19.000 0.128 0.000 1.045 244 A HN 0.695 nan 8.150 nan 0.000 0.489 245 R N 1.190 121.796 120.500 0.177 0.000 2.643 245 R HA 0.141 4.485 4.340 0.005 0.000 0.270 245 R C -0.429 175.963 176.300 0.154 0.000 1.061 245 R CA -0.015 56.199 56.100 0.190 0.000 1.107 245 R CB 0.336 30.755 30.300 0.198 0.000 0.999 245 R HN 0.783 nan 8.270 nan 0.000 0.460 246 Q N 1.757 121.649 119.800 0.155 0.000 2.215 246 Q HA 0.190 4.533 4.340 0.005 0.000 0.256 246 Q C -0.910 175.177 176.000 0.145 0.000 0.972 246 Q CA -0.678 55.193 55.803 0.114 0.000 0.889 246 Q CB 1.285 30.064 28.738 0.068 0.000 1.281 246 Q HN 0.571 nan 8.270 nan 0.000 0.456 247 D N 0.487 120.952 120.400 0.108 0.000 2.350 247 D HA 0.070 4.713 4.640 0.005 0.000 0.249 247 D C 0.495 176.894 176.300 0.165 0.000 1.119 247 D CA -0.045 54.035 54.000 0.134 0.000 0.886 247 D CB 0.447 41.293 40.800 0.077 0.000 1.195 247 D HN 0.317 nan 8.370 nan 0.000 0.437 248 F N 1.058 120.982 119.950 -0.043 0.000 2.293 248 F HA -0.160 4.371 4.527 0.006 0.000 0.300 248 F C 2.560 178.303 175.800 -0.095 0.000 1.086 248 F CA 0.844 58.794 58.000 -0.083 0.000 1.375 248 F CB -0.431 38.510 39.000 -0.098 0.000 1.045 248 F HN 0.341 nan 8.300 nan 0.000 0.516 249 S N -0.645 115.109 115.700 0.090 0.000 2.419 249 S HA -0.247 4.226 4.470 0.005 0.000 0.233 249 S C 2.034 176.608 174.600 -0.044 0.000 1.016 249 S CA 1.268 59.475 58.200 0.011 0.000 0.974 249 S CB -0.530 62.681 63.200 0.018 0.000 0.786 249 S HN 0.472 nan 8.310 nan 0.000 0.492 250 K N 0.605 120.976 120.400 -0.049 0.000 2.314 250 K HA 0.170 4.493 4.320 0.005 0.000 0.198 250 K C 1.601 178.112 176.600 -0.149 0.000 1.045 250 K CA 0.554 56.793 56.287 -0.079 0.000 0.988 250 K CB 0.067 32.537 32.500 -0.050 0.000 0.783 250 K HN 0.333 nan 8.250 nan 0.000 0.484 251 V N 0.818 120.597 119.914 -0.225 0.000 2.446 251 V HA -0.091 4.032 4.120 0.005 0.000 0.244 251 V C 1.331 177.195 176.094 -0.383 0.000 1.039 251 V CA 1.220 63.303 62.300 -0.362 0.000 1.045 251 V CB 0.829 32.288 31.823 -0.608 0.000 0.681 251 V HN 0.295 nan 8.190 nan 0.000 0.459 252 V N -1.832 117.870 119.914 -0.353 0.000 2.711 252 V HA 0.457 4.580 4.120 0.005 0.000 0.335 252 V C -2.524 173.439 176.094 -0.218 0.000 1.235 252 V CA -1.730 60.374 62.300 -0.326 0.000 1.250 252 V CB 0.190 31.751 31.823 -0.436 0.000 1.469 252 V HN 0.286 nan 8.190 nan 0.000 0.646 253 P HA 0.351 nan 4.420 nan 0.000 0.274 253 P C -2.371 174.866 177.300 -0.105 0.000 1.231 253 P CA -0.995 62.039 63.100 -0.110 0.000 0.790 253 P CB 1.101 32.749 31.700 -0.086 0.000 0.951 254 P HA 0.212 nan 4.420 nan 0.000 0.240 254 P C -0.132 177.144 177.300 -0.041 0.000 1.854 254 P CA -0.584 62.486 63.100 -0.051 0.000 1.081 254 P CB 0.021 31.702 31.700 -0.033 0.000 1.646 255 L N 2.414 123.592 121.223 -0.075 0.000 2.490 255 L HA 0.079 4.422 4.340 0.005 0.000 0.274 255 L C 0.368 177.223 176.870 -0.025 0.000 1.201 255 L CA 0.244 55.045 54.840 -0.064 0.000 0.869 255 L CB -0.141 41.806 42.059 -0.187 0.000 1.123 255 L HN 0.094 nan 8.230 nan 0.000 0.484 256 D N 1.922 122.345 120.400 0.039 0.000 2.363 256 D HA 0.012 4.655 4.640 0.005 0.000 0.240 256 D C 0.845 177.163 176.300 0.029 0.000 1.236 256 D CA -0.153 53.879 54.000 0.053 0.000 0.927 256 D CB 0.434 41.299 40.800 0.109 0.000 1.150 256 D HN 0.634 nan 8.370 nan 0.000 0.458 257 E N -0.112 120.110 120.200 0.037 0.000 2.130 257 E HA -0.247 4.106 4.350 0.005 0.000 0.196 257 E C 1.017 177.641 176.600 0.041 0.000 0.998 257 E CA 1.625 58.042 56.400 0.028 0.000 0.806 257 E CB -0.295 29.424 29.700 0.032 0.000 0.738 257 E HN 0.498 nan 8.360 nan 0.000 0.459 258 D N -0.870 119.593 120.400 0.105 0.000 2.117 258 D HA -0.081 4.562 4.640 0.005 0.000 0.198 258 D C 1.821 178.072 176.300 -0.082 0.000 0.982 258 D CA 1.479 55.599 54.000 0.201 0.000 0.828 258 D CB -0.609 40.410 40.800 0.364 0.000 0.967 258 D HN 0.390 nan 8.370 nan 0.000 0.464 259 G N 0.752 109.352 108.800 -0.334 0.000 2.402 259 G HA2 -0.239 3.724 3.960 0.005 0.000 0.216 259 G HA3 -0.239 3.724 3.960 0.005 0.000 0.216 259 G C 1.731 176.378 174.900 -0.422 0.000 1.162 259 G CA 0.212 44.749 45.100 -0.938 0.000 0.777 259 G HN 0.207 nan 8.290 nan 0.000 0.539 260 R N 0.426 120.802 120.500 -0.207 0.000 2.081 260 R HA -0.045 4.298 4.340 0.005 0.000 0.235 260 R C 2.917 179.166 176.300 -0.085 0.000 1.131 260 R CA 1.380 57.449 56.100 -0.052 0.000 0.960 260 R CB -0.531 29.788 30.300 0.031 0.000 0.856 260 R HN 0.430 nan 8.270 nan 0.000 0.436 261 S N 1.293 116.934 115.700 -0.099 0.000 2.348 261 S HA -0.155 4.318 4.470 0.005 0.000 0.221 261 S C 1.994 176.519 174.600 -0.124 0.000 1.033 261 S CA 1.245 59.404 58.200 -0.069 0.000 1.010 261 S CB -0.230 63.034 63.200 0.108 0.000 0.891 261 S HN 0.252 nan 8.310 nan 0.000 0.442 262 L N 1.376 122.403 121.223 -0.327 0.000 2.012 262 L HA 0.028 4.371 4.340 0.005 0.000 0.210 262 L C 2.259 179.004 176.870 -0.208 0.000 1.073 262 L CA 1.989 56.502 54.840 -0.545 0.000 0.748 262 L CB -1.069 40.362 42.059 -1.047 0.000 0.891 262 L HN 0.485 nan 8.230 nan 0.000 0.431 263 L N -0.816 120.353 121.223 -0.089 0.000 2.042 263 L HA -0.188 4.156 4.340 0.005 0.000 0.210 263 L C 2.488 179.361 176.870 0.006 0.000 1.076 263 L CA 2.120 56.989 54.840 0.048 0.000 0.749 263 L CB -0.916 41.147 42.059 0.008 0.000 0.893 263 L HN 0.346 nan 8.230 nan 0.000 0.432 264 S N -0.691 114.898 115.700 -0.184 0.000 2.383 264 S HA -0.239 4.234 4.470 0.005 0.000 0.229 264 S C 1.819 176.058 174.600 -0.602 0.000 1.030 264 S CA 1.596 59.435 58.200 -0.601 0.000 1.002 264 S CB -0.315 62.333 63.200 -0.920 0.000 0.829 264 S HN 0.622 nan 8.310 nan 0.000 0.467 265 Q N 0.100 119.612 119.800 -0.481 0.000 2.230 265 Q HA 0.129 4.473 4.340 0.005 0.000 0.202 265 Q C 1.934 177.786 176.000 -0.246 0.000 0.963 265 Q CA 0.809 56.304 55.803 -0.514 0.000 0.866 265 Q CB -0.231 28.420 28.738 -0.145 0.000 0.931 265 Q HN 0.564 nan 8.270 nan 0.000 0.452 266 M N -0.095 119.422 119.600 -0.138 0.000 2.492 266 M HA -0.021 4.462 4.480 0.005 0.000 0.262 266 M C 1.118 177.375 176.300 -0.073 0.000 1.090 266 M CA 0.961 56.240 55.300 -0.035 0.000 1.110 266 M CB 0.359 32.960 32.600 0.002 0.000 1.407 266 M HN 0.126 nan 8.290 nan 0.000 0.470 267 L N -1.354 119.763 121.223 -0.176 0.000 2.818 267 L HA 0.207 4.550 4.340 0.005 0.000 0.243 267 L C 0.033 176.909 176.870 0.010 0.000 1.185 267 L CA -0.355 54.322 54.840 -0.272 0.000 0.988 267 L CB -0.496 41.348 42.059 -0.358 0.000 1.292 267 L HN 0.207 nan 8.230 nan 0.000 0.519 268 H N -1.315 117.782 119.070 0.045 0.000 2.928 268 H HA -0.053 4.507 4.556 0.005 0.000 0.338 268 H C 0.522 175.864 175.328 0.023 0.000 1.047 268 H CA -0.170 55.889 56.048 0.019 0.000 1.435 268 H CB 1.037 30.805 29.762 0.011 0.000 1.428 268 H HN 0.022 nan 8.280 nan 0.000 0.590 269 Y N 0.799 121.169 120.300 0.117 0.000 2.114 269 Y HA -0.214 4.339 4.550 0.005 0.000 0.284 269 Y C 1.461 176.742 175.900 -1.032 0.000 1.143 269 Y CA 1.392 59.305 58.100 -0.312 0.000 1.135 269 Y CB -0.133 38.256 38.460 -0.118 0.000 0.980 269 Y HN 0.648 nan 8.280 nan 0.000 0.499 270 D N 0.760 120.770 120.400 -0.650 0.000 2.389 270 D HA -0.003 4.640 4.640 0.005 0.000 0.263 270 D C -1.951 174.153 176.300 -0.327 0.000 1.255 270 D CA -1.609 51.940 54.000 -0.751 0.000 0.914 270 D CB 1.071 41.716 40.800 -0.258 0.000 1.116 270 D HN 0.062 nan 8.370 nan 0.000 0.502 271 P HA -0.125 nan 4.420 nan 0.000 0.218 271 P C 0.823 178.141 177.300 0.030 0.000 1.146 271 P CA 0.885 63.964 63.100 -0.034 0.000 0.813 271 P CB 0.265 31.999 31.700 0.058 0.000 0.778 272 N N -0.983 117.734 118.700 0.028 0.000 2.457 272 N HA -0.032 4.712 4.740 0.005 0.000 0.180 272 N C 1.286 176.822 175.510 0.042 0.000 1.050 272 N CA 0.818 53.898 53.050 0.049 0.000 0.906 272 N CB 0.019 38.544 38.487 0.063 0.000 0.968 272 N HN 0.327 nan 8.380 nan 0.000 0.445 273 K N 0.485 120.896 120.400 0.019 0.000 2.334 273 K HA 0.106 4.429 4.320 0.005 0.000 0.195 273 K C 0.786 177.482 176.600 0.160 0.000 1.045 273 K CA -0.241 56.060 56.287 0.023 0.000 1.004 273 K CB 0.602 33.023 32.500 -0.133 0.000 0.837 273 K HN 0.001 nan 8.250 nan 0.000 0.510 274 R N 2.223 122.820 120.500 0.161 0.000 2.585 274 R HA 0.047 4.390 4.340 0.005 0.000 0.275 274 R C 0.002 176.403 176.300 0.167 0.000 1.018 274 R CA 0.002 56.224 56.100 0.203 0.000 1.072 274 R CB 0.196 30.597 30.300 0.168 0.000 0.953 274 R HN 0.104 nan 8.270 nan 0.000 0.419 275 I N 3.347 124.011 120.570 0.156 0.000 2.752 275 I HA -0.071 4.103 4.170 0.005 0.000 0.287 275 I C 0.320 176.523 176.117 0.144 0.000 1.188 275 I CA 0.450 61.836 61.300 0.143 0.000 1.427 275 I CB 0.762 38.841 38.000 0.131 0.000 1.365 275 I HN 0.799 nan 8.210 nan 0.000 0.585 276 S N 5.769 121.553 115.700 0.141 0.000 2.632 276 S HA 0.429 4.902 4.470 0.005 0.000 0.267 276 S C 1.031 175.728 174.600 0.160 0.000 1.276 276 S CA -0.207 58.084 58.200 0.151 0.000 0.998 276 S CB 1.680 64.957 63.200 0.129 0.000 0.953 276 S HN 0.816 nan 8.310 nan 0.000 0.547 277 A N 2.280 125.212 122.820 0.186 0.000 1.908 277 A HA -0.139 4.184 4.320 0.005 0.000 0.218 277 A C 2.241 179.874 177.584 0.082 0.000 1.181 277 A CA 1.717 53.827 52.037 0.123 0.000 0.627 277 A CB -0.966 18.086 19.000 0.087 0.000 0.818 277 A HN 0.980 nan 8.150 nan 0.000 0.445 278 K N -0.256 120.198 120.400 0.090 0.000 2.026 278 K HA -0.022 4.302 4.320 0.005 0.000 0.208 278 K C 2.088 178.748 176.600 0.101 0.000 1.048 278 K CA 1.519 57.850 56.287 0.072 0.000 0.929 278 K CB -0.672 31.871 32.500 0.072 0.000 0.713 278 K HN 0.283 nan 8.250 nan 0.000 0.439 279 A N 1.930 124.823 122.820 0.121 0.000 1.930 279 A HA 0.033 4.356 4.320 0.005 0.000 0.217 279 A C 2.540 180.245 177.584 0.202 0.000 1.175 279 A CA 1.759 53.882 52.037 0.143 0.000 0.627 279 A CB -0.743 18.337 19.000 0.134 0.000 0.815 279 A HN 0.507 nan 8.150 nan 0.000 0.443 280 A N -0.116 122.831 122.820 0.212 0.000 1.940 280 A HA -0.072 4.251 4.320 0.005 0.000 0.219 280 A C 2.073 179.914 177.584 0.428 0.000 1.176 280 A CA 1.468 53.689 52.037 0.306 0.000 0.631 280 A CB -0.635 18.509 19.000 0.240 0.000 0.814 280 A HN 0.488 nan 8.150 nan 0.000 0.446 281 L N -1.163 120.203 121.223 0.238 0.000 2.265 281 L HA -0.170 4.173 4.340 0.005 0.000 0.215 281 L C 2.568 179.670 176.870 0.387 0.000 1.117 281 L CA 0.887 55.844 54.840 0.195 0.000 0.782 281 L CB -0.301 41.754 42.059 -0.007 0.000 0.914 281 L HN 0.452 nan 8.230 nan 0.000 0.441 282 A N -2.485 120.533 122.820 0.329 0.000 2.308 282 A HA -0.006 4.317 4.320 0.005 0.000 0.217 282 A C 0.831 178.590 177.584 0.291 0.000 1.216 282 A CA -0.251 51.949 52.037 0.273 0.000 0.864 282 A CB -0.485 18.617 19.000 0.171 0.000 0.902 282 A HN 0.283 nan 8.150 nan 0.000 0.499 283 H N 0.883 120.149 119.070 0.327 0.000 2.897 283 H HA 0.079 4.639 4.556 0.006 0.000 0.347 283 H C -1.798 173.639 175.328 0.182 0.000 1.068 283 H CA -1.026 55.159 56.048 0.228 0.000 1.426 283 H CB 1.133 31.021 29.762 0.211 0.000 1.410 283 H HN 0.006 nan 8.280 nan 0.000 0.597 284 P HA -0.181 nan 4.420 nan 0.000 0.220 284 P C 1.346 178.748 177.300 0.170 0.000 1.144 284 P CA 0.883 63.999 63.100 0.026 0.000 0.800 284 P CB -0.191 31.456 31.700 -0.089 0.000 0.772 285 F N -0.678 119.384 119.950 0.186 0.000 2.250 285 F HA -0.139 4.391 4.527 0.005 0.000 0.301 285 F C 1.286 176.879 175.800 -0.346 0.000 1.077 285 F CA 1.311 59.214 58.000 -0.162 0.000 1.348 285 F CB -0.563 38.149 39.000 -0.480 0.000 1.040 285 F HN -0.161 nan 8.300 nan 0.000 0.509 286 F N -0.375 119.624 119.950 0.082 0.000 2.693 286 F HA 0.163 4.693 4.527 0.005 0.000 0.303 286 F C 2.018 177.702 175.800 -0.193 0.000 1.097 286 F CA -0.038 57.867 58.000 -0.158 0.000 1.330 286 F CB -0.936 38.042 39.000 -0.036 0.000 1.067 286 F HN -0.073 nan 8.300 nan 0.000 0.565 287 Q N 0.763 120.571 119.800 0.013 0.000 2.170 287 Q HA -0.168 4.175 4.340 0.005 0.000 0.203 287 Q C 1.093 177.050 176.000 -0.073 0.000 0.976 287 Q CA 1.680 57.474 55.803 -0.015 0.000 0.858 287 Q CB -0.059 28.676 28.738 -0.005 0.000 0.907 287 Q HN 0.386 nan 8.270 nan 0.000 0.433 288 D N -1.504 118.824 120.400 -0.119 0.000 2.593 288 D HA 0.058 4.702 4.640 0.005 0.000 0.241 288 D C -0.487 175.709 176.300 -0.174 0.000 1.257 288 D CA -0.235 53.687 54.000 -0.130 0.000 0.828 288 D CB -0.207 40.526 40.800 -0.112 0.000 1.049 288 D HN -0.109 nan 8.370 nan 0.000 0.490 289 V N 1.148 120.927 119.914 -0.225 0.000 2.843 289 V HA 0.402 4.525 4.120 0.005 0.000 0.305 289 V C 1.137 177.096 176.094 -0.224 0.000 1.065 289 V CA 0.342 62.478 62.300 -0.273 0.000 1.116 289 V CB 0.912 32.432 31.823 -0.504 0.000 0.968 289 V HN 0.582 nan 8.190 nan 0.000 0.487 290 T N 0.888 115.343 114.554 -0.166 0.000 2.778 290 T HA 0.558 4.912 4.350 0.005 0.000 0.293 290 T C -0.738 173.915 174.700 -0.077 0.000 1.144 290 T CA -0.983 61.051 62.100 -0.109 0.000 1.010 290 T CB 2.038 70.854 68.868 -0.086 0.000 1.325 290 T HN 0.567 nan 8.240 nan 0.000 0.515 291 K N 1.797 122.169 120.400 -0.047 0.000 2.624 291 K HA 0.457 4.781 4.320 0.005 0.000 0.200 291 K C -2.640 173.940 176.600 -0.033 0.000 1.036 291 K CA -1.630 54.643 56.287 -0.024 0.000 1.029 291 K CB 0.351 32.855 32.500 0.006 0.000 1.317 291 K HN 0.403 nan 8.250 nan 0.000 0.555 292 P HA 0.006 nan 4.420 nan 0.000 0.273 292 P C -0.888 176.388 177.300 -0.040 0.000 1.250 292 P CA -0.742 62.328 63.100 -0.049 0.000 0.793 292 P CB 0.743 32.405 31.700 -0.065 0.000 1.011 293 V N -1.125 118.778 119.914 -0.018 0.000 2.435 293 V HA 0.638 4.762 4.120 0.005 0.000 0.290 293 V C -2.303 173.800 176.094 0.016 0.000 1.030 293 V CA -1.952 60.346 62.300 -0.002 0.000 0.881 293 V CB 0.927 32.756 31.823 0.009 0.000 0.983 293 V HN 0.471 nan 8.190 nan 0.000 0.445 294 P HA 0.261 nan 4.420 nan 0.000 0.278 294 P C -0.882 176.512 177.300 0.156 0.000 1.258 294 P CA -0.328 62.811 63.100 0.064 0.000 0.811 294 P CB 0.668 32.273 31.700 -0.157 0.000 1.063 295 H N 2.005 121.170 119.070 0.158 0.000 2.787 295 H HA 0.341 4.901 4.556 0.006 0.000 0.275 295 H C -0.696 174.744 175.328 0.187 0.000 1.183 295 H CA -0.489 55.641 56.048 0.135 0.000 1.290 295 H CB -0.134 29.706 29.762 0.131 0.000 1.438 295 H HN 0.244 nan 8.280 nan 0.000 0.487 296 L N 4.889 126.107 121.223 -0.008 0.000 2.309 296 L HA 0.421 4.764 4.340 0.005 0.000 0.282 296 L C 0.421 177.210 176.870 -0.135 0.000 1.036 296 L CA -0.805 54.006 54.840 -0.048 0.000 0.806 296 L CB 1.754 43.779 42.059 -0.057 0.000 1.220 296 L HN 0.455 nan 8.230 nan 0.000 0.429 297 R N 4.223 124.665 120.500 -0.098 0.000 2.310 297 R HA 0.523 4.866 4.340 0.005 0.000 0.316 297 R C -0.834 175.460 176.300 -0.009 0.000 1.004 297 R CA -0.410 55.639 56.100 -0.085 0.000 0.900 297 R CB 0.785 31.028 30.300 -0.096 0.000 1.152 297 R HN 0.600 nan 8.270 nan 0.000 0.513 298 L N 0.000 121.221 121.223 -0.004 0.000 2.949 298 L HA 0.000 4.343 4.340 0.005 0.000 0.249 298 L CA 0.000 54.869 54.840 0.049 0.000 0.813 298 L CB 0.000 42.059 42.059 0.000 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502