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 2eft_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYTKIIGTGS YLPEQVRTNA DLEKMVDTSD EWIVTRTGIR ERHIAAPNET DATA SEQUENCE VSTMGFEAAT RAIEMAGIEK DQIGLIVVAT TSATHAFPSA ACQIQSMLGI DATA SEQUENCE KGCPAFDVAA ACAGFTYALS VADQYVKSGA VKYALVVGSD VLARTCDPTD DATA SEQUENCE RGTIIIFGDG AGAAVLAASE EPGIISTHLH ADGSYGELLT LPNADRVNPE DATA SEQUENCE NSIHLTMAGN EVFKVAVTEL AHIVDETLAA NNLDRSQLDW LVPHQANLRI DATA SEQUENCE ISATAKKLGM SMDNVVVTLD RHGNTSAASV PCALDEAVRD GRIKPGQLVL DATA SEQUENCE LEAFGGGFTW GSALVRF 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 0.000 175.992 176.300 -0.514 0.000 1.140 1 M CA 0.000 55.127 55.300 -0.288 0.000 0.988 1 M CB 0.000 32.484 32.600 -0.193 0.000 1.302 2 Y N 0.384 120.658 120.300 -0.044 0.000 2.665 2 Y HA 0.856 5.407 4.550 0.000 0.000 0.336 2 Y C 0.103 175.971 175.900 -0.053 0.000 1.085 2 Y CA -0.873 57.199 58.100 -0.048 0.000 1.096 2 Y CB 2.247 40.680 38.460 -0.045 0.000 1.301 2 Y HN 0.520 nan 8.280 nan 0.000 0.493 3 T N 1.678 116.310 114.554 0.130 0.000 2.797 3 T HA 0.448 4.798 4.350 0.000 0.000 0.279 3 T C -0.781 173.924 174.700 0.009 0.000 0.991 3 T CA -1.048 61.077 62.100 0.042 0.000 0.979 3 T CB 0.767 69.645 68.868 0.017 0.000 0.943 3 T HN 0.291 nan 8.240 nan 0.000 0.444 4 K N 2.264 122.659 120.400 -0.009 0.000 2.207 4 K HA 0.525 4.845 4.320 0.000 0.000 0.255 4 K C -0.468 176.112 176.600 -0.034 0.000 0.941 4 K CA -0.783 55.469 56.287 -0.058 0.000 0.825 4 K CB 1.883 34.363 32.500 -0.034 0.000 1.119 4 K HN 0.531 nan 8.250 nan 0.000 0.430 5 I N 5.381 125.890 120.570 -0.102 0.000 2.294 5 I HA 0.060 4.230 4.170 0.000 0.000 0.295 5 I C 1.244 177.422 176.117 0.102 0.000 1.098 5 I CA 0.098 61.410 61.300 0.021 0.000 1.277 5 I CB 0.174 38.209 38.000 0.058 0.000 1.434 5 I HN 0.621 nan 8.210 nan 0.000 0.498 6 I N 2.267 122.906 120.570 0.116 0.000 3.860 6 I HA 0.492 4.662 4.170 0.000 0.000 0.319 6 I C 0.765 176.948 176.117 0.111 0.000 1.279 6 I CA -0.079 61.293 61.300 0.120 0.000 1.220 6 I CB 0.330 38.403 38.000 0.122 0.000 1.027 6 I HN 0.466 nan 8.210 nan 0.000 0.428 7 G N 0.976 109.846 108.800 0.116 0.000 2.766 7 G HA2 0.563 4.523 3.960 0.000 0.000 0.297 7 G HA3 0.563 4.523 3.960 0.000 0.000 0.297 7 G C -0.922 174.035 174.900 0.094 0.000 1.431 7 G CA -0.103 45.047 45.100 0.082 0.000 1.042 7 G HN 0.187 nan 8.290 nan 0.000 0.542 8 T N -1.327 113.264 114.554 0.062 0.000 2.916 8 T HA 0.917 5.268 4.350 0.000 0.000 0.292 8 T C 0.074 174.774 174.700 0.000 0.000 1.055 8 T CA -0.420 61.706 62.100 0.043 0.000 1.009 8 T CB 2.411 71.295 68.868 0.026 0.000 1.118 8 T HN 1.735 nan 8.240 nan 0.000 0.497 9 G N 0.186 108.978 108.800 -0.013 0.000 2.698 9 G HA2 0.658 4.618 3.960 0.000 0.000 0.293 9 G HA3 0.658 4.618 3.960 0.000 0.000 0.293 9 G C -1.152 173.726 174.900 -0.036 0.000 1.437 9 G CA -0.501 44.581 45.100 -0.030 0.000 0.852 9 G HN 1.494 nan 8.290 nan 0.000 0.499 10 S N -0.827 114.855 115.700 -0.031 0.000 2.547 10 S HA 0.739 5.209 4.470 0.000 0.000 0.270 10 S C -1.810 172.798 174.600 0.014 0.000 1.150 10 S CA -0.877 57.305 58.200 -0.031 0.000 0.850 10 S CB 2.048 65.204 63.200 -0.073 0.000 1.118 10 S HN 1.580 nan 8.310 nan 0.000 0.461 11 Y N 1.643 121.865 120.300 -0.129 0.000 2.421 11 Y HA 0.713 5.263 4.550 0.000 0.000 0.339 11 Y C -1.942 173.843 175.900 -0.193 0.000 0.996 11 Y CA -1.029 56.991 58.100 -0.133 0.000 1.046 11 Y CB 1.301 39.711 38.460 -0.083 0.000 1.226 11 Y HN 0.861 nan 8.280 nan 0.000 0.445 12 L N 8.395 128.971 121.223 -1.079 0.000 2.349 12 L HA 0.578 4.919 4.340 0.000 0.000 0.278 12 L C -2.471 173.766 176.870 -1.055 0.000 0.996 12 L CA -2.183 52.041 54.840 -1.027 0.000 0.825 12 L CB 1.597 42.913 42.059 -1.238 0.000 1.243 12 L HN 0.511 nan 8.230 nan 0.000 0.412 13 P HA -0.070 nan 4.420 nan 0.000 0.267 13 P C 0.584 177.888 177.300 0.006 0.000 1.201 13 P CA -0.033 62.966 63.100 -0.169 0.000 0.775 13 P CB 0.804 32.533 31.700 0.049 0.000 0.854 14 E N 2.026 122.250 120.200 0.040 0.000 2.085 14 E HA -0.225 4.125 4.350 0.000 0.000 0.194 14 E C 0.498 177.120 176.600 0.037 0.000 0.994 14 E CA 1.089 57.520 56.400 0.051 0.000 0.801 14 E CB 0.093 29.828 29.700 0.058 0.000 0.743 14 E HN 0.498 nan 8.360 nan 0.000 0.453 15 Q N 0.927 120.745 119.800 0.030 0.000 2.297 15 Q HA 0.175 4.515 4.340 0.000 0.000 0.267 15 Q C -1.219 174.726 176.000 -0.092 0.000 1.006 15 Q CA -0.209 55.585 55.803 -0.014 0.000 0.896 15 Q CB 1.126 29.867 28.738 0.006 0.000 1.186 15 Q HN -0.073 nan 8.270 nan 0.000 0.392 16 V N 5.471 125.293 119.914 -0.153 0.000 2.357 16 V HA 0.337 4.457 4.120 0.000 0.000 0.284 16 V C -0.187 175.828 176.094 -0.132 0.000 1.018 16 V CA -0.646 61.497 62.300 -0.260 0.000 0.841 16 V CB 1.429 33.055 31.823 -0.329 0.000 0.991 16 V HN 0.724 nan 8.190 nan 0.000 0.437 17 R N 3.646 124.086 120.500 -0.101 0.000 2.221 17 R HA 0.525 4.865 4.340 0.000 0.000 0.327 17 R C 0.351 176.626 176.300 -0.041 0.000 1.033 17 R CA -0.079 55.994 56.100 -0.045 0.000 0.887 17 R CB 0.951 31.244 30.300 -0.011 0.000 1.057 17 R HN 0.889 nan 8.270 nan 0.000 0.455 18 T N 0.824 115.360 114.554 -0.029 0.000 2.923 18 T HA 0.243 4.593 4.350 0.000 0.000 0.281 18 T C 0.826 175.526 174.700 0.000 0.000 0.995 18 T CA -0.934 61.155 62.100 -0.019 0.000 0.985 18 T CB 1.112 69.968 68.868 -0.020 0.000 1.114 18 T HN 0.475 nan 8.240 nan 0.000 0.548 19 N N 0.313 119.019 118.700 0.009 0.000 2.309 19 N HA 0.006 4.746 4.740 0.000 0.000 0.182 19 N C 2.038 177.558 175.510 0.017 0.000 1.018 19 N CA 1.246 54.310 53.050 0.023 0.000 0.876 19 N CB -0.816 37.692 38.487 0.034 0.000 0.972 19 N HN 0.795 nan 8.380 nan 0.000 0.434 20 A N 0.912 123.737 122.820 0.008 0.000 1.929 20 A HA -0.105 4.215 4.320 0.000 0.000 0.216 20 A C 1.765 179.349 177.584 0.001 0.000 1.176 20 A CA 1.252 53.291 52.037 0.004 0.000 0.628 20 A CB -0.259 18.741 19.000 0.001 0.000 0.816 20 A HN 0.082 nan 8.150 nan 0.000 0.444 21 D N 0.359 120.758 120.400 -0.001 0.000 2.087 21 D HA -0.149 4.491 4.640 0.000 0.000 0.192 21 D C 1.914 178.214 176.300 0.000 0.000 0.993 21 D CA 1.269 55.267 54.000 -0.002 0.000 0.828 21 D CB -0.488 40.310 40.800 -0.005 0.000 0.968 21 D HN 0.417 nan 8.370 nan 0.000 0.448 22 L N 0.890 122.116 121.223 0.005 0.000 2.127 22 L HA -0.175 4.165 4.340 0.000 0.000 0.211 22 L C 2.249 179.117 176.870 -0.004 0.000 1.089 22 L CA 1.105 55.948 54.840 0.005 0.000 0.757 22 L CB -0.344 41.725 42.059 0.017 0.000 0.899 22 L HN 0.042 nan 8.230 nan 0.000 0.434 23 E N -0.120 120.079 120.200 -0.001 0.000 2.333 23 E HA -0.221 4.129 4.350 0.000 0.000 0.198 23 E C 1.740 178.333 176.600 -0.012 0.000 1.007 23 E CA 0.937 57.333 56.400 -0.007 0.000 0.845 23 E CB 0.122 29.822 29.700 0.001 0.000 0.766 23 E HN 0.442 nan 8.360 nan 0.000 0.507 24 K N -0.862 119.532 120.400 -0.010 0.000 2.354 24 K HA 0.180 4.500 4.320 0.000 0.000 0.194 24 K C 1.645 178.237 176.600 -0.013 0.000 1.038 24 K CA 0.098 56.378 56.287 -0.011 0.000 1.052 24 K CB 0.426 32.921 32.500 -0.008 0.000 0.861 24 K HN 0.019 nan 8.250 nan 0.000 0.535 25 M N 0.323 119.916 119.600 -0.013 0.000 2.357 25 M HA 0.021 4.502 4.480 0.000 0.000 0.266 25 M C 0.537 176.823 176.300 -0.023 0.000 1.095 25 M CA 0.582 55.874 55.300 -0.013 0.000 1.156 25 M CB 0.597 33.193 32.600 -0.006 0.000 1.365 25 M HN -0.060 nan 8.290 nan 0.000 0.447 26 V N -4.288 115.607 119.914 -0.031 0.000 3.182 26 V HA 0.452 4.572 4.120 0.000 0.000 0.308 26 V C -1.217 174.840 176.094 -0.062 0.000 1.240 26 V CA -1.260 61.011 62.300 -0.049 0.000 1.063 26 V CB 1.546 33.335 31.823 -0.058 0.000 1.076 26 V HN -0.066 nan 8.190 nan 0.000 0.446 27 D N 1.537 121.887 120.400 -0.084 0.000 2.551 27 D HA 0.512 5.152 4.640 0.000 0.000 0.223 27 D C -0.072 176.139 176.300 -0.149 0.000 1.144 27 D CA 0.805 54.746 54.000 -0.098 0.000 1.025 27 D CB -0.163 40.578 40.800 -0.097 0.000 1.085 27 D HN 0.935 nan 8.370 nan 0.000 0.506 28 T N 0.245 114.727 114.554 -0.120 0.000 2.716 28 T HA 0.730 5.080 4.350 0.000 0.000 0.286 28 T C -1.331 173.340 174.700 -0.048 0.000 1.052 28 T CA -0.514 61.500 62.100 -0.144 0.000 1.024 28 T CB 1.073 69.865 68.868 -0.127 0.000 1.349 28 T HN 0.222 nan 8.240 nan 0.000 0.525 29 S N 0.100 115.815 115.700 0.024 0.000 2.541 29 S HA 0.387 4.857 4.470 0.000 0.000 0.271 29 S C 0.352 175.028 174.600 0.126 0.000 1.133 29 S CA -0.400 57.844 58.200 0.075 0.000 0.876 29 S CB 1.588 64.841 63.200 0.087 0.000 1.105 29 S HN 0.773 nan 8.310 nan 0.000 0.470 30 D N 1.219 121.669 120.400 0.083 0.000 2.116 30 D HA -0.231 4.410 4.640 0.000 0.000 0.193 30 D C 1.527 177.881 176.300 0.090 0.000 0.998 30 D CA 2.184 56.230 54.000 0.076 0.000 0.836 30 D CB -0.029 40.796 40.800 0.042 0.000 0.951 30 D HN 0.731 nan 8.370 nan 0.000 0.449 31 E N -1.125 119.127 120.200 0.087 0.000 2.085 31 E HA -0.190 4.160 4.350 0.000 0.000 0.194 31 E C 1.972 178.624 176.600 0.086 0.000 0.994 31 E CA 0.963 57.403 56.400 0.067 0.000 0.801 31 E CB -0.371 29.362 29.700 0.054 0.000 0.743 31 E HN 0.526 nan 8.360 nan 0.000 0.453 32 W N 1.113 122.404 121.300 -0.016 0.000 2.335 32 W HA -0.187 4.473 4.660 0.000 0.000 0.311 32 W C 1.989 178.496 176.519 -0.020 0.000 1.213 32 W CA 1.726 59.060 57.345 -0.019 0.000 1.274 32 W CB -0.221 29.228 29.460 -0.017 0.000 1.148 32 W HN 0.023 nan 8.180 nan 0.000 0.498 33 I N -0.439 120.364 120.570 0.388 0.000 2.179 33 I HA -0.335 3.835 4.170 0.000 0.000 0.242 33 I C 2.157 178.286 176.117 0.020 0.000 1.088 33 I CA 1.391 62.853 61.300 0.270 0.000 1.357 33 I CB -1.143 36.993 38.000 0.227 0.000 1.051 33 I HN -0.162 nan 8.210 nan 0.000 0.409 34 V N 1.003 120.920 119.914 0.004 0.000 2.261 34 V HA -0.287 3.833 4.120 0.000 0.000 0.246 34 V C 2.729 178.761 176.094 -0.103 0.000 1.047 34 V CA 2.630 64.907 62.300 -0.039 0.000 1.015 34 V CB -1.237 30.574 31.823 -0.020 0.000 0.642 34 V HN 0.642 nan 8.190 nan 0.000 0.446 35 T N -1.532 112.931 114.554 -0.152 0.000 2.904 35 T HA -0.171 4.179 4.350 0.000 0.000 0.267 35 T C 1.964 176.482 174.700 -0.302 0.000 1.059 35 T CA 1.108 63.087 62.100 -0.202 0.000 1.137 35 T CB -0.210 68.537 68.868 -0.203 0.000 0.879 35 T HN 0.257 nan 8.240 nan 0.000 0.467 36 R N 1.070 121.281 120.500 -0.482 0.000 2.173 36 R HA 0.196 4.536 4.340 0.000 0.000 0.208 36 R C 2.652 178.756 176.300 -0.327 0.000 1.035 36 R CA 1.490 57.228 56.100 -0.603 0.000 1.004 36 R CB -0.340 29.149 30.300 -1.352 0.000 0.917 36 R HN 0.714 nan 8.270 nan 0.000 0.462 37 T N -5.997 108.433 114.554 -0.207 0.000 2.964 37 T HA 0.248 4.598 4.350 0.000 0.000 0.250 37 T C 1.422 176.087 174.700 -0.058 0.000 0.982 37 T CA 0.477 62.527 62.100 -0.084 0.000 0.959 37 T CB 0.699 69.552 68.868 -0.025 0.000 1.141 37 T HN 0.226 nan 8.240 nan 0.000 0.494 38 G N 1.819 110.579 108.800 -0.066 0.000 2.162 38 G HA2 -0.197 3.764 3.960 0.000 0.000 0.260 38 G HA3 -0.197 3.764 3.960 0.000 0.000 0.260 38 G C -0.001 174.879 174.900 -0.033 0.000 0.976 38 G CA 0.292 45.363 45.100 -0.048 0.000 0.655 38 G HN 0.712 nan 8.290 nan 0.000 0.533 39 I N -0.148 120.409 120.570 -0.021 0.000 2.365 39 I HA 0.427 4.598 4.170 0.000 0.000 0.291 39 I C 1.511 177.632 176.117 0.005 0.000 1.004 39 I CA -0.640 60.656 61.300 -0.007 0.000 1.311 39 I CB 1.321 39.321 38.000 -0.000 0.000 1.401 39 I HN 0.039 nan 8.210 nan 0.000 0.491 40 R N 3.195 123.697 120.500 0.004 0.000 2.257 40 R HA 0.298 4.638 4.340 0.000 0.000 0.195 40 R C -0.170 176.131 176.300 0.002 0.000 0.921 40 R CA 0.177 56.280 56.100 0.005 0.000 1.069 40 R CB 0.703 31.002 30.300 -0.002 0.000 1.115 40 R HN 0.622 nan 8.270 nan 0.000 0.571 41 E N 0.441 120.643 120.200 0.003 0.000 2.366 41 E HA 0.392 4.742 4.350 0.000 0.000 0.278 41 E C -1.364 175.241 176.600 0.007 0.000 0.923 41 E CA -0.798 55.591 56.400 -0.017 0.000 0.761 41 E CB 2.443 32.115 29.700 -0.045 0.000 1.231 41 E HN -0.083 nan 8.360 nan 0.000 0.443 42 R N 0.682 121.167 120.500 -0.024 0.000 2.771 42 R HA 0.445 4.785 4.340 0.000 0.000 0.274 42 R C -0.763 175.493 176.300 -0.073 0.000 0.987 42 R CA -0.827 55.289 56.100 0.028 0.000 0.908 42 R CB 1.117 31.456 30.300 0.065 0.000 1.213 42 R HN 0.443 nan 8.270 nan 0.000 0.468 43 H N 2.076 121.128 119.070 -0.030 0.000 2.511 43 H HA 0.373 4.930 4.556 0.000 0.000 0.346 43 H C -0.173 175.145 175.328 -0.017 0.000 1.128 43 H CA -0.185 55.829 56.048 -0.055 0.000 1.342 43 H CB 1.360 31.037 29.762 -0.140 0.000 1.470 43 H HN 0.153 nan 8.280 nan 0.000 0.546 44 I N 1.694 122.316 120.570 0.087 0.000 2.447 44 I HA 0.191 4.361 4.170 0.000 0.000 0.287 44 I C 0.534 176.699 176.117 0.079 0.000 1.023 44 I CA -0.856 60.488 61.300 0.073 0.000 1.083 44 I CB 1.037 39.064 38.000 0.046 0.000 1.245 44 I HN 0.577 nan 8.210 nan 0.000 0.434 45 A N 4.809 127.682 122.820 0.089 0.000 2.511 45 A HA 0.557 4.878 4.320 0.000 0.000 0.242 45 A C 0.760 178.393 177.584 0.082 0.000 1.069 45 A CA 0.012 52.111 52.037 0.103 0.000 0.763 45 A CB 0.164 19.227 19.000 0.105 0.000 1.001 45 A HN 0.930 nan 8.150 nan 0.000 0.498 46 A N 3.772 126.646 122.820 0.090 0.000 2.406 46 A HA 0.495 4.815 4.320 0.000 0.000 0.243 46 A C -1.147 176.469 177.584 0.054 0.000 1.082 46 A CA -0.827 51.250 52.037 0.067 0.000 0.786 46 A CB -0.411 18.632 19.000 0.072 0.000 1.029 46 A HN 0.625 nan 8.150 nan 0.000 0.495 47 P HA -0.150 nan 4.420 nan 0.000 0.219 47 P C 0.543 177.861 177.300 0.030 0.000 1.146 47 P CA 1.708 64.826 63.100 0.031 0.000 0.808 47 P CB -0.048 31.666 31.700 0.023 0.000 0.779 48 N N -1.440 117.279 118.700 0.032 0.000 2.280 48 N HA -0.001 4.739 4.740 0.000 0.000 0.192 48 N C 0.147 175.676 175.510 0.032 0.000 1.109 48 N CA 0.130 53.197 53.050 0.027 0.000 0.855 48 N CB -0.509 37.991 38.487 0.021 0.000 0.974 48 N HN 0.177 nan 8.380 nan 0.000 0.482 49 E N 0.143 120.371 120.200 0.048 0.000 2.242 49 E HA 0.386 4.736 4.350 0.000 0.000 0.275 49 E C -0.173 176.460 176.600 0.056 0.000 1.002 49 E CA -0.494 55.940 56.400 0.058 0.000 0.841 49 E CB 1.328 31.088 29.700 0.101 0.000 1.109 49 E HN 0.386 nan 8.360 nan 0.000 0.394 50 T N -2.571 112.014 114.554 0.052 0.000 2.838 50 T HA 0.207 4.557 4.350 0.000 0.000 0.292 50 T C 0.995 175.734 174.700 0.064 0.000 1.113 50 T CA -0.794 61.339 62.100 0.055 0.000 1.008 50 T CB 0.882 69.780 68.868 0.051 0.000 1.259 50 T HN 0.118 nan 8.240 nan 0.000 0.520 51 V N 1.242 121.195 119.914 0.066 0.000 2.380 51 V HA -0.186 3.934 4.120 0.000 0.000 0.251 51 V C 2.840 178.976 176.094 0.069 0.000 1.063 51 V CA 2.723 65.066 62.300 0.071 0.000 1.055 51 V CB -1.075 30.788 31.823 0.067 0.000 0.657 51 V HN 0.994 nan 8.190 nan 0.000 0.455 52 S N -0.289 115.448 115.700 0.061 0.000 2.377 52 S HA -0.161 4.309 4.470 0.000 0.000 0.223 52 S C 2.184 176.823 174.600 0.064 0.000 1.030 52 S CA 1.645 59.880 58.200 0.058 0.000 0.970 52 S CB -0.403 62.820 63.200 0.039 0.000 0.830 52 S HN 0.874 nan 8.310 nan 0.000 0.473 53 T N 1.472 116.045 114.554 0.033 0.000 2.708 53 T HA -0.064 4.286 4.350 0.000 0.000 0.266 53 T C 1.833 176.530 174.700 -0.006 0.000 1.037 53 T CA 1.215 63.326 62.100 0.018 0.000 1.146 53 T CB -0.591 68.262 68.868 -0.025 0.000 0.865 53 T HN 0.245 nan 8.240 nan 0.000 0.435 54 M N 1.090 120.673 119.600 -0.029 0.000 2.117 54 M HA 0.060 4.540 4.480 0.000 0.000 0.262 54 M C 2.869 179.166 176.300 -0.005 0.000 1.065 54 M CA 1.868 57.132 55.300 -0.060 0.000 1.114 54 M CB -1.005 31.695 32.600 0.166 0.000 1.361 54 M HN 0.547 nan 8.290 nan 0.000 0.408 55 G N 0.139 108.971 108.800 0.055 0.000 2.418 55 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 55 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 55 G C 1.340 176.271 174.900 0.051 0.000 1.158 55 G CA 0.580 45.717 45.100 0.062 0.000 0.771 55 G HN 0.459 nan 8.290 nan 0.000 0.545 56 F N 1.892 121.805 119.950 -0.062 0.000 2.126 56 F HA -0.092 4.436 4.527 0.000 0.000 0.299 56 F C 2.564 178.310 175.800 -0.089 0.000 1.096 56 F CA 2.015 59.973 58.000 -0.070 0.000 1.255 56 F CB -0.005 38.947 39.000 -0.079 0.000 0.997 56 F HN 0.100 nan 8.300 nan 0.000 0.479 57 E N 0.998 120.985 120.200 -0.356 0.000 2.051 57 E HA -0.181 4.169 4.350 0.000 0.000 0.192 57 E C 2.512 178.945 176.600 -0.277 0.000 0.991 57 E CA 1.250 57.372 56.400 -0.464 0.000 0.799 57 E CB -1.095 28.307 29.700 -0.496 0.000 0.748 57 E HN 0.520 nan 8.360 nan 0.000 0.449 58 A N 1.788 124.535 122.820 -0.122 0.000 1.883 58 A HA -0.133 4.187 4.320 0.000 0.000 0.217 58 A C 2.470 180.000 177.584 -0.089 0.000 1.186 58 A CA 2.383 54.391 52.037 -0.048 0.000 0.624 58 A CB -0.728 18.280 19.000 0.013 0.000 0.822 58 A HN 0.278 nan 8.150 nan 0.000 0.444 59 A N -1.058 121.695 122.820 -0.111 0.000 1.883 59 A HA -0.116 4.204 4.320 0.000 0.000 0.217 59 A C 2.305 179.793 177.584 -0.160 0.000 1.186 59 A CA 2.398 54.375 52.037 -0.100 0.000 0.624 59 A CB -1.433 17.528 19.000 -0.065 0.000 0.822 59 A HN 0.442 nan 8.150 nan 0.000 0.444 60 T N -0.199 114.167 114.554 -0.313 0.000 2.699 60 T HA -0.197 4.153 4.350 0.000 0.000 0.268 60 T C 2.046 176.635 174.700 -0.186 0.000 1.036 60 T CA 1.892 63.799 62.100 -0.322 0.000 1.147 60 T CB -0.260 68.266 68.868 -0.571 0.000 0.862 60 T HN 0.566 nan 8.240 nan 0.000 0.446 61 R N 0.869 121.274 120.500 -0.158 0.000 2.073 61 R HA 0.141 4.481 4.340 0.000 0.000 0.229 61 R C 2.854 179.117 176.300 -0.062 0.000 1.120 61 R CA 1.141 57.185 56.100 -0.092 0.000 0.967 61 R CB -0.454 29.805 30.300 -0.068 0.000 0.862 61 R HN 0.348 nan 8.270 nan 0.000 0.436 62 A N 1.216 124.004 122.820 -0.053 0.000 1.933 62 A HA -0.139 4.181 4.320 0.000 0.000 0.218 62 A C 2.133 179.701 177.584 -0.026 0.000 1.175 62 A CA 1.260 53.284 52.037 -0.020 0.000 0.628 62 A CB -0.493 18.511 19.000 0.006 0.000 0.814 62 A HN 0.192 nan 8.150 nan 0.000 0.444 63 I N -0.388 120.151 120.570 -0.053 0.000 2.315 63 I HA -0.214 3.956 4.170 0.000 0.000 0.248 63 I C 2.581 178.662 176.117 -0.061 0.000 1.117 63 I CA 1.423 62.685 61.300 -0.064 0.000 1.404 63 I CB -0.302 37.652 38.000 -0.078 0.000 1.071 63 I HN 0.468 nan 8.210 nan 0.000 0.419 64 E N 1.688 121.852 120.200 -0.059 0.000 2.049 64 E HA -0.307 4.043 4.350 0.000 0.000 0.198 64 E C 2.197 178.776 176.600 -0.034 0.000 1.007 64 E CA 1.899 58.269 56.400 -0.049 0.000 0.809 64 E CB -0.258 29.411 29.700 -0.051 0.000 0.749 64 E HN 0.475 nan 8.360 nan 0.000 0.450 65 M N 0.103 119.687 119.600 -0.026 0.000 2.132 65 M HA -0.101 4.379 4.480 0.000 0.000 0.263 65 M C 2.261 178.560 176.300 -0.002 0.000 1.065 65 M CA 1.730 57.024 55.300 -0.010 0.000 1.122 65 M CB -0.159 32.439 32.600 -0.002 0.000 1.365 65 M HN 0.179 nan 8.290 nan 0.000 0.411 66 A N -0.073 122.743 122.820 -0.007 0.000 1.978 66 A HA 0.026 4.346 4.320 0.000 0.000 0.220 66 A C 1.857 179.423 177.584 -0.030 0.000 1.170 66 A CA 1.605 53.638 52.037 -0.007 0.000 0.636 66 A CB -1.304 17.681 19.000 -0.025 0.000 0.810 66 A HN 0.858 nan 8.150 nan 0.000 0.448 67 G N -0.986 107.787 108.800 -0.045 0.000 2.162 67 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 67 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 67 G C 0.331 175.182 174.900 -0.082 0.000 0.976 67 G CA 0.509 45.581 45.100 -0.047 0.000 0.655 67 G HN 1.425 nan 8.290 nan 0.000 0.533 68 I N -2.350 118.133 120.570 -0.145 0.000 2.834 68 I HA 0.783 4.953 4.170 0.000 0.000 0.305 68 I C 0.291 176.307 176.117 -0.169 0.000 1.008 68 I CA -1.154 60.005 61.300 -0.235 0.000 1.273 68 I CB 0.809 38.497 38.000 -0.519 0.000 1.432 68 I HN 0.054 nan 8.210 nan 0.000 0.557 69 E N 2.300 122.406 120.200 -0.157 0.000 2.283 69 E HA 0.102 4.452 4.350 0.000 0.000 0.278 69 E C 0.423 176.959 176.600 -0.106 0.000 1.027 69 E CA -0.517 55.824 56.400 -0.099 0.000 0.843 69 E CB 1.468 31.132 29.700 -0.061 0.000 1.062 69 E HN 0.628 nan 8.360 nan 0.000 0.401 70 K N 2.428 122.787 120.400 -0.068 0.000 2.211 70 K HA -0.209 4.111 4.320 0.000 0.000 0.204 70 K C 0.839 177.421 176.600 -0.031 0.000 1.047 70 K CA 1.771 58.028 56.287 -0.050 0.000 0.935 70 K CB -0.063 32.424 32.500 -0.021 0.000 0.728 70 K HN 0.427 nan 8.250 nan 0.000 0.452 71 D N 1.261 121.648 120.400 -0.021 0.000 2.350 71 D HA -0.166 4.474 4.640 0.000 0.000 0.216 71 D C 1.457 177.763 176.300 0.009 0.000 0.968 71 D CA 0.948 54.947 54.000 -0.002 0.000 0.894 71 D CB -0.172 40.629 40.800 0.002 0.000 0.909 71 D HN 0.475 nan 8.370 nan 0.000 0.520 72 Q N -0.192 119.602 119.800 -0.011 0.000 2.389 72 Q HA 0.163 4.503 4.340 0.000 0.000 0.204 72 Q C 0.526 176.597 176.000 0.119 0.000 0.944 72 Q CA -0.044 55.786 55.803 0.045 0.000 0.908 72 Q CB 0.389 29.095 28.738 -0.055 0.000 1.002 72 Q HN 0.389 nan 8.270 nan 0.000 0.493 73 I N 1.097 121.695 120.570 0.046 0.000 2.662 73 I HA -0.061 4.109 4.170 0.000 0.000 0.285 73 I C 1.131 177.291 176.117 0.071 0.000 1.161 73 I CA 0.289 61.635 61.300 0.076 0.000 1.415 73 I CB 0.783 38.799 38.000 0.025 0.000 1.385 73 I HN 0.115 nan 8.210 nan 0.000 0.552 74 G N 6.890 115.739 108.800 0.081 0.000 3.453 74 G HA2 0.422 4.382 3.960 0.000 0.000 0.263 74 G HA3 0.422 4.382 3.960 0.000 0.000 0.263 74 G C -0.327 174.565 174.900 -0.014 0.000 1.060 74 G CA 0.091 45.213 45.100 0.036 0.000 0.793 74 G HN 0.427 nan 8.290 nan 0.000 0.532 75 L N -0.021 121.189 121.223 -0.021 0.000 2.703 75 L HA 0.548 4.888 4.340 0.000 0.000 0.257 75 L C -2.029 174.794 176.870 -0.077 0.000 0.923 75 L CA -0.662 54.131 54.840 -0.078 0.000 0.936 75 L CB 1.527 43.496 42.059 -0.150 0.000 1.482 75 L HN -0.022 nan 8.230 nan 0.000 0.432 76 I N 5.431 125.934 120.570 -0.112 0.000 2.410 76 I HA 0.603 4.773 4.170 0.000 0.000 0.286 76 I C -0.959 174.979 176.117 -0.299 0.000 1.009 76 I CA -0.938 60.283 61.300 -0.133 0.000 1.111 76 I CB 1.965 39.924 38.000 -0.068 0.000 1.262 76 I HN 0.307 nan 8.210 nan 0.000 0.443 77 V N 7.049 126.768 119.914 -0.325 0.000 2.444 77 V HA 0.426 4.546 4.120 0.000 0.000 0.294 77 V C -0.150 175.795 176.094 -0.249 0.000 1.022 77 V CA -0.712 61.277 62.300 -0.519 0.000 0.850 77 V CB 2.159 33.646 31.823 -0.560 0.000 0.992 77 V HN 0.391 nan 8.190 nan 0.000 0.426 78 V N 3.913 123.705 119.914 -0.204 0.000 2.384 78 V HA 0.712 4.832 4.120 0.000 0.000 0.287 78 V C 0.474 176.563 176.094 -0.009 0.000 1.020 78 V CA -0.573 61.697 62.300 -0.050 0.000 0.850 78 V CB 1.749 33.567 31.823 -0.008 0.000 0.987 78 V HN 0.975 nan 8.190 nan 0.000 0.436 79 A N 3.727 126.580 122.820 0.055 0.000 2.269 79 A HA 0.759 5.079 4.320 0.000 0.000 0.302 79 A C 0.087 177.728 177.584 0.095 0.000 1.266 79 A CA -0.159 51.929 52.037 0.084 0.000 0.894 79 A CB 0.758 19.842 19.000 0.139 0.000 1.147 79 A HN 0.841 nan 8.150 nan 0.000 0.537 80 T N 0.380 114.977 114.554 0.072 0.000 2.885 80 T HA 0.550 4.900 4.350 0.000 0.000 0.322 80 T C 0.126 174.856 174.700 0.049 0.000 1.387 80 T CA 0.315 62.456 62.100 0.069 0.000 1.041 80 T CB 1.317 70.225 68.868 0.067 0.000 1.287 80 T HN 1.022 nan 8.240 nan 0.000 0.491 81 T N -0.407 114.172 114.554 0.041 0.000 3.337 81 T HA 0.336 4.686 4.350 0.000 0.000 0.299 81 T C 0.584 175.292 174.700 0.013 0.000 0.998 81 T CA 0.253 62.367 62.100 0.022 0.000 0.948 81 T CB -0.301 68.574 68.868 0.012 0.000 1.170 81 T HN 0.720 nan 8.240 nan 0.000 0.508 82 S N -0.223 115.491 115.700 0.022 0.000 3.093 82 S HA 0.674 5.144 4.470 0.000 0.000 0.251 82 S C 0.516 175.129 174.600 0.022 0.000 0.905 82 S CA -0.360 57.848 58.200 0.013 0.000 1.124 82 S CB -0.144 63.063 63.200 0.010 0.000 1.124 82 S HN 0.692 nan 8.310 nan 0.000 0.574 83 A N 1.917 124.756 122.820 0.032 0.000 2.425 83 A HA 0.545 4.865 4.320 0.000 0.000 0.242 83 A C 1.640 179.239 177.584 0.025 0.000 1.077 83 A CA 0.292 52.358 52.037 0.048 0.000 0.781 83 A CB 0.033 19.073 19.000 0.067 0.000 1.020 83 A HN 0.726 nan 8.150 nan 0.000 0.494 84 T N -0.828 113.758 114.554 0.053 0.000 2.915 84 T HA 0.014 4.364 4.350 0.000 0.000 0.269 84 T C 0.457 175.003 174.700 -0.257 0.000 1.071 84 T CA 1.655 63.729 62.100 -0.044 0.000 1.132 84 T CB -0.425 68.474 68.868 0.052 0.000 0.878 84 T HN 0.716 nan 8.240 nan 0.000 0.479 85 H N -1.162 117.887 119.070 -0.036 0.000 2.717 85 H HA 0.753 5.309 4.556 0.000 0.000 0.366 85 H C 0.936 176.222 175.328 -0.071 0.000 1.132 85 H CA -0.282 55.720 56.048 -0.076 0.000 1.180 85 H CB 1.743 31.465 29.762 -0.067 0.000 1.678 85 H HN 0.066 nan 8.280 nan 0.000 0.537 86 A N 2.955 125.742 122.820 -0.054 0.000 1.877 86 A HA 0.015 4.335 4.320 0.000 0.000 0.216 86 A C 0.162 177.796 177.584 0.083 0.000 1.186 86 A CA 1.460 53.467 52.037 -0.050 0.000 0.620 86 A CB -0.463 18.429 19.000 -0.180 0.000 0.822 86 A HN 0.550 nan 8.150 nan 0.000 0.443 87 F N -2.515 117.498 119.950 0.105 0.000 2.591 87 F HA 0.679 5.206 4.527 0.000 0.000 0.309 87 F C -2.989 172.847 175.800 0.059 0.000 1.098 87 F CA -3.165 54.879 58.000 0.073 0.000 0.937 87 F CB 0.692 39.718 39.000 0.044 0.000 1.250 87 F HN -0.160 nan 8.300 nan 0.000 0.447 88 P HA 0.134 nan 4.420 nan 0.000 0.268 88 P C -0.204 177.172 177.300 0.127 0.000 1.205 88 P CA -0.176 63.009 63.100 0.141 0.000 0.771 88 P CB 1.350 33.059 31.700 0.014 0.000 0.858 89 S N 1.398 117.184 115.700 0.144 0.000 2.580 89 S HA 0.199 4.669 4.470 0.000 0.000 0.266 89 S C 1.545 176.194 174.600 0.082 0.000 1.354 89 S CA -0.026 58.248 58.200 0.123 0.000 1.008 89 S CB 0.295 63.574 63.200 0.131 0.000 0.898 89 S HN 0.574 nan 8.310 nan 0.000 0.555 90 A N 1.780 124.646 122.820 0.077 0.000 1.933 90 A HA 0.149 4.470 4.320 0.000 0.000 0.218 90 A C 2.429 180.039 177.584 0.043 0.000 1.175 90 A CA 1.761 53.834 52.037 0.059 0.000 0.628 90 A CB -1.705 17.333 19.000 0.062 0.000 0.814 90 A HN 1.363 nan 8.150 nan 0.000 0.444 91 A N -0.820 122.020 122.820 0.034 0.000 1.883 91 A HA -0.227 4.093 4.320 0.000 0.000 0.217 91 A C 2.325 179.923 177.584 0.022 0.000 1.186 91 A CA 1.808 53.850 52.037 0.010 0.000 0.624 91 A CB -1.366 17.619 19.000 -0.023 0.000 0.822 91 A HN 0.603 nan 8.150 nan 0.000 0.444 92 C N -1.044 118.278 119.300 0.037 0.000 2.425 92 C HA -0.120 4.341 4.460 0.000 0.000 0.277 92 C C 2.948 177.944 174.990 0.010 0.000 1.280 92 C CA 1.232 60.267 59.018 0.028 0.000 1.744 92 C CB -1.419 26.345 27.740 0.038 0.000 1.989 92 C HN 0.684 nan 8.230 nan 0.000 0.491 93 Q N 0.159 119.963 119.800 0.006 0.000 2.079 93 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 93 Q C 2.106 178.101 176.000 -0.007 0.000 0.974 93 Q CA 1.316 57.109 55.803 -0.017 0.000 0.840 93 Q CB -0.162 28.564 28.738 -0.020 0.000 0.898 93 Q HN 0.669 nan 8.270 nan 0.000 0.430 94 I N 0.730 121.318 120.570 0.029 0.000 2.226 94 I HA -0.323 3.847 4.170 0.000 0.000 0.245 94 I C 2.687 178.848 176.117 0.074 0.000 1.100 94 I CA 1.182 62.527 61.300 0.075 0.000 1.374 94 I CB -0.276 37.776 38.000 0.087 0.000 1.057 94 I HN 0.318 nan 8.210 nan 0.000 0.413 95 Q N 0.214 120.038 119.800 0.040 0.000 2.077 95 Q HA -0.287 4.053 4.340 0.000 0.000 0.206 95 Q C 2.367 178.380 176.000 0.022 0.000 0.989 95 Q CA 2.452 58.274 55.803 0.032 0.000 0.853 95 Q CB -0.130 28.619 28.738 0.018 0.000 0.907 95 Q HN 0.415 nan 8.270 nan 0.000 0.418 96 S N -0.559 115.139 115.700 -0.003 0.000 2.383 96 S HA -0.114 4.356 4.470 0.000 0.000 0.227 96 S C 1.930 176.496 174.600 -0.056 0.000 1.026 96 S CA 1.182 59.366 58.200 -0.028 0.000 0.981 96 S CB -0.103 63.072 63.200 -0.043 0.000 0.818 96 S HN 0.392 nan 8.310 nan 0.000 0.472 97 M N 0.544 120.092 119.600 -0.087 0.000 2.159 97 M HA 0.005 4.485 4.480 0.000 0.000 0.263 97 M C 1.772 178.033 176.300 -0.065 0.000 1.063 97 M CA 1.231 56.389 55.300 -0.236 0.000 1.110 97 M CB -0.358 31.968 32.600 -0.456 0.000 1.374 97 M HN 0.297 nan 8.290 nan 0.000 0.411 98 L N -0.449 120.856 121.223 0.137 0.000 2.552 98 L HA 0.059 4.399 4.340 0.000 0.000 0.227 98 L C 1.299 178.223 176.870 0.091 0.000 1.146 98 L CA 0.355 55.314 54.840 0.199 0.000 0.858 98 L CB -0.666 41.486 42.059 0.155 0.000 0.969 98 L HN 0.622 nan 8.230 nan 0.000 0.451 99 G N 1.449 110.272 108.800 0.038 0.000 2.176 99 G HA2 -0.287 3.674 3.960 0.000 0.000 0.252 99 G HA3 -0.287 3.674 3.960 0.000 0.000 0.252 99 G C 0.219 175.129 174.900 0.016 0.000 1.024 99 G CA 0.573 45.683 45.100 0.017 0.000 0.755 99 G HN 0.487 nan 8.290 nan 0.000 0.507 100 I N -2.777 117.804 120.570 0.019 0.000 2.693 100 I HA 0.969 5.139 4.170 0.000 0.000 0.303 100 I C -0.252 175.871 176.117 0.010 0.000 1.025 100 I CA -1.410 59.899 61.300 0.014 0.000 1.086 100 I CB 2.276 40.286 38.000 0.017 0.000 1.268 100 I HN 0.207 nan 8.210 nan 0.000 0.440 101 K N 2.626 123.031 120.400 0.008 0.000 2.527 101 K HA 0.775 5.096 4.320 0.000 0.000 0.260 101 K C -0.077 176.527 176.600 0.007 0.000 0.937 101 K CA -0.414 55.876 56.287 0.006 0.000 0.826 101 K CB 2.141 34.642 32.500 0.002 0.000 1.359 101 K HN 1.015 nan 8.250 nan 0.000 0.434 102 G N 0.662 109.466 108.800 0.007 0.000 2.697 102 G HA2 -0.258 3.702 3.960 0.000 0.000 0.200 102 G HA3 -0.258 3.702 3.960 0.000 0.000 0.200 102 G C 0.303 175.207 174.900 0.007 0.000 1.106 102 G CA -0.261 44.842 45.100 0.006 0.000 0.748 102 G HN 1.274 nan 8.290 nan 0.000 0.503 103 C N 3.265 122.570 119.300 0.008 0.000 2.676 103 C HA 0.643 5.103 4.460 0.000 0.000 0.416 103 C C -1.046 173.948 174.990 0.006 0.000 1.299 103 C CA -1.472 57.548 59.018 0.004 0.000 2.048 103 C CB 0.761 28.503 27.740 0.004 0.000 2.713 103 C HN 0.570 nan 8.230 nan 0.000 0.624 104 P HA 0.342 nan 4.420 nan 0.000 0.266 104 P C -0.477 176.859 177.300 0.061 0.000 1.195 104 P CA 0.781 63.904 63.100 0.038 0.000 0.768 104 P CB 0.568 32.277 31.700 0.014 0.000 0.838 105 A N 3.487 126.381 122.820 0.123 0.000 2.442 105 A HA 0.710 5.030 4.320 0.000 0.000 0.284 105 A C -1.022 176.679 177.584 0.194 0.000 1.058 105 A CA -0.529 51.552 52.037 0.074 0.000 0.738 105 A CB 0.606 19.625 19.000 0.033 0.000 1.242 105 A HN 0.493 nan 8.150 nan 0.000 0.421 106 F N -0.163 119.785 119.950 -0.003 0.000 2.668 106 F HA 0.807 5.334 4.527 0.000 0.000 0.309 106 F C -1.202 174.616 175.800 0.030 0.000 1.117 106 F CA -1.183 56.827 58.000 0.016 0.000 0.951 106 F CB 0.959 39.966 39.000 0.012 0.000 1.323 106 F HN 0.298 nan 8.300 nan 0.000 0.451 107 D N 1.364 121.877 120.400 0.189 0.000 2.229 107 D HA 0.582 5.222 4.640 0.000 0.000 0.249 107 D C -0.866 175.554 176.300 0.200 0.000 1.027 107 D CA -0.290 53.770 54.000 0.101 0.000 0.923 107 D CB 2.359 43.221 40.800 0.103 0.000 1.174 107 D HN 0.476 nan 8.370 nan 0.000 0.443 108 V N 0.862 120.843 119.914 0.111 0.000 2.540 108 V HA 0.619 4.739 4.120 0.000 0.000 0.302 108 V C -0.392 175.739 176.094 0.062 0.000 1.035 108 V CA -0.849 61.531 62.300 0.134 0.000 0.873 108 V CB 1.716 33.621 31.823 0.137 0.000 0.992 108 V HN 0.696 nan 8.190 nan 0.000 0.428 109 A N 4.182 127.020 122.820 0.031 0.000 2.322 109 A HA 0.812 5.133 4.320 0.000 0.000 0.327 109 A C 0.356 177.864 177.584 -0.128 0.000 1.394 109 A CA 0.172 52.197 52.037 -0.021 0.000 0.921 109 A CB 0.711 19.710 19.000 -0.002 0.000 1.153 109 A HN 1.465 nan 8.150 nan 0.000 0.523 110 A N 2.380 125.096 122.820 -0.173 0.000 2.958 110 A HA 0.673 4.994 4.320 0.000 0.000 0.214 110 A C 0.864 178.338 177.584 -0.183 0.000 0.902 110 A CA 0.826 52.658 52.037 -0.342 0.000 1.136 110 A CB -1.095 17.369 19.000 -0.893 0.000 1.250 110 A HN 2.692 nan 8.150 nan 0.000 0.497 111 A N -0.939 121.835 122.820 -0.076 0.000 5.476 111 A HA -0.383 3.937 4.320 0.000 0.000 0.327 111 A C 1.877 179.469 177.584 0.012 0.000 1.778 111 A CA 1.658 53.687 52.037 -0.014 0.000 0.721 111 A CB -1.955 17.041 19.000 -0.007 0.000 1.388 111 A HN 1.436 nan 8.150 nan 0.000 0.397 112 C N -0.318 118.976 119.300 -0.009 0.000 2.432 112 C HA 0.266 4.726 4.460 0.000 0.000 0.280 112 C C 2.944 177.890 174.990 -0.074 0.000 1.353 112 C CA 1.347 60.326 59.018 -0.064 0.000 1.766 112 C CB -1.732 25.797 27.740 -0.353 0.000 1.924 112 C HN 1.289 nan 8.230 nan 0.000 0.509 113 A N 0.549 123.347 122.820 -0.037 0.000 2.278 113 A HA 0.368 4.688 4.320 0.000 0.000 0.212 113 A C 2.134 179.841 177.584 0.204 0.000 1.213 113 A CA 0.948 53.054 52.037 0.115 0.000 0.840 113 A CB -0.658 18.444 19.000 0.170 0.000 0.866 113 A HN 0.528 nan 8.150 nan 0.000 0.489 114 G N -0.248 108.629 108.800 0.127 0.000 2.469 114 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 114 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 114 G C 1.331 176.364 174.900 0.221 0.000 1.150 114 G CA 1.295 46.474 45.100 0.132 0.000 0.763 114 G HN 0.550 nan 8.290 nan 0.000 0.561 115 F N 2.581 122.613 119.950 0.137 0.000 2.146 115 F HA -0.123 4.404 4.527 0.000 0.000 0.298 115 F C 3.070 178.956 175.800 0.143 0.000 1.096 115 F CA 2.345 60.422 58.000 0.129 0.000 1.275 115 F CB -0.559 38.517 39.000 0.127 0.000 1.008 115 F HN 0.226 nan 8.300 nan 0.000 0.480 116 T N -2.150 112.538 114.554 0.224 0.000 2.788 116 T HA -0.251 4.099 4.350 0.000 0.000 0.268 116 T C 1.854 176.561 174.700 0.011 0.000 1.044 116 T CA 1.585 63.747 62.100 0.103 0.000 1.139 116 T CB -1.216 67.774 68.868 0.203 0.000 0.867 116 T HN 0.368 nan 8.240 nan 0.000 0.454 117 Y N 2.122 122.401 120.300 -0.035 0.000 2.114 117 Y HA 0.143 4.693 4.550 0.000 0.000 0.284 117 Y C 3.135 178.990 175.900 -0.076 0.000 1.143 117 Y CA 1.078 59.151 58.100 -0.045 0.000 1.135 117 Y CB -0.986 37.465 38.460 -0.015 0.000 0.980 117 Y HN 0.323 nan 8.280 nan 0.000 0.499 118 A N -0.550 122.300 122.820 0.050 0.000 1.933 118 A HA -0.190 4.130 4.320 0.000 0.000 0.218 118 A C 2.187 179.658 177.584 -0.188 0.000 1.175 118 A CA 1.657 53.652 52.037 -0.069 0.000 0.628 118 A CB -1.105 17.829 19.000 -0.110 0.000 0.814 118 A HN 0.458 nan 8.150 nan 0.000 0.444 119 L N -0.296 120.705 121.223 -0.369 0.000 2.046 119 L HA -0.110 4.230 4.340 0.000 0.000 0.208 119 L C 2.643 179.413 176.870 -0.167 0.000 1.077 119 L CA 2.436 57.057 54.840 -0.364 0.000 0.747 119 L CB -0.606 41.141 42.059 -0.520 0.000 0.896 119 L HN 0.361 nan 8.230 nan 0.000 0.432 120 S N -1.441 114.173 115.700 -0.143 0.000 2.356 120 S HA -0.165 4.305 4.470 0.000 0.000 0.223 120 S C 1.973 176.536 174.600 -0.063 0.000 1.032 120 S CA 1.568 59.695 58.200 -0.121 0.000 1.005 120 S CB -0.422 62.665 63.200 -0.188 0.000 0.867 120 S HN 0.305 nan 8.310 nan 0.000 0.449 121 V N 2.287 122.199 119.914 -0.004 0.000 2.255 121 V HA -0.172 3.948 4.120 0.000 0.000 0.247 121 V C 2.935 179.150 176.094 0.202 0.000 1.051 121 V CA 1.934 64.304 62.300 0.117 0.000 1.018 121 V CB -1.483 30.481 31.823 0.235 0.000 0.641 121 V HN 0.632 nan 8.190 nan 0.000 0.445 122 A N -0.020 122.876 122.820 0.126 0.000 1.940 122 A HA -0.329 3.991 4.320 0.000 0.000 0.219 122 A C 2.040 179.694 177.584 0.117 0.000 1.176 122 A CA 2.274 54.390 52.037 0.132 0.000 0.631 122 A CB -0.795 18.207 19.000 0.004 0.000 0.814 122 A HN 0.617 nan 8.150 nan 0.000 0.446 123 D N -0.762 119.657 120.400 0.032 0.000 2.104 123 D HA -0.191 4.449 4.640 0.000 0.000 0.194 123 D C 2.069 178.363 176.300 -0.011 0.000 0.994 123 D CA 1.675 55.675 54.000 -0.000 0.000 0.830 123 D CB -0.106 40.671 40.800 -0.038 0.000 0.959 123 D HN 0.373 nan 8.370 nan 0.000 0.452 124 Q N -0.647 119.131 119.800 -0.036 0.000 2.096 124 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 124 Q C 2.304 178.218 176.000 -0.144 0.000 0.982 124 Q CA 1.269 56.994 55.803 -0.130 0.000 0.850 124 Q CB -0.875 27.733 28.738 -0.217 0.000 0.901 124 Q HN 0.563 nan 8.270 nan 0.000 0.422 125 Y N 0.086 120.371 120.300 -0.024 0.000 2.314 125 Y HA -0.128 4.422 4.550 0.000 0.000 0.293 125 Y C 2.473 178.352 175.900 -0.036 0.000 1.129 125 Y CA 0.745 58.835 58.100 -0.017 0.000 1.201 125 Y CB -0.160 38.309 38.460 0.014 0.000 0.999 125 Y HN -0.127 nan 8.280 nan 0.000 0.541 126 V N -0.127 119.853 119.914 0.110 0.000 2.323 126 V HA -0.252 3.868 4.120 0.000 0.000 0.244 126 V C 2.093 178.170 176.094 -0.029 0.000 1.041 126 V CA 1.719 64.034 62.300 0.025 0.000 1.025 126 V CB -0.531 31.298 31.823 0.010 0.000 0.656 126 V HN 0.267 nan 8.190 nan 0.000 0.451 127 K N 1.159 121.527 120.400 -0.052 0.000 2.113 127 K HA -0.187 4.133 4.320 0.000 0.000 0.208 127 K C 2.282 178.809 176.600 -0.123 0.000 1.047 127 K CA 1.889 58.106 56.287 -0.115 0.000 0.928 127 K CB -0.364 32.055 32.500 -0.136 0.000 0.716 127 K HN 0.642 nan 8.250 nan 0.000 0.446 128 S N -0.882 114.760 115.700 -0.097 0.000 2.515 128 S HA 0.035 4.506 4.470 0.000 0.000 0.231 128 S C 1.476 176.038 174.600 -0.063 0.000 0.987 128 S CA 0.642 58.786 58.200 -0.093 0.000 0.936 128 S CB 0.156 63.291 63.200 -0.108 0.000 0.766 128 S HN 0.473 nan 8.310 nan 0.000 0.528 129 G N 0.462 109.234 108.800 -0.047 0.000 2.157 129 G HA2 -0.200 3.760 3.960 0.000 0.000 0.248 129 G HA3 -0.200 3.760 3.960 0.000 0.000 0.248 129 G C 0.906 175.802 174.900 -0.006 0.000 0.979 129 G CA 0.217 45.295 45.100 -0.037 0.000 0.650 129 G HN 1.094 nan 8.290 nan 0.000 0.529 130 A N -0.984 121.855 122.820 0.032 0.000 1.897 130 A HA 0.540 4.860 4.320 0.000 0.000 0.215 130 A C 1.210 178.837 177.584 0.071 0.000 1.181 130 A CA 1.945 54.032 52.037 0.083 0.000 0.620 130 A CB 0.200 19.320 19.000 0.200 0.000 0.821 130 A HN 1.146 nan 8.150 nan 0.000 0.443 131 V N -0.151 119.804 119.914 0.069 0.000 2.487 131 V HA 0.238 4.358 4.120 0.000 0.000 0.298 131 V C 0.937 177.008 176.094 -0.037 0.000 1.028 131 V CA -0.509 61.808 62.300 0.029 0.000 0.860 131 V CB 1.658 33.507 31.823 0.043 0.000 0.991 131 V HN 0.568 nan 8.190 nan 0.000 0.427 132 K N 3.573 123.920 120.400 -0.088 0.000 2.031 132 K HA 0.053 4.373 4.320 0.000 0.000 0.205 132 K C -0.407 175.910 176.600 -0.472 0.000 1.049 132 K CA 1.319 57.432 56.287 -0.290 0.000 0.939 132 K CB 0.143 32.454 32.500 -0.315 0.000 0.717 132 K HN 0.638 nan 8.250 nan 0.000 0.438 133 Y N -0.566 119.742 120.300 0.012 0.000 2.391 133 Y HA 0.554 5.104 4.550 0.000 0.000 0.341 133 Y C -0.587 175.313 175.900 -0.001 0.000 0.965 133 Y CA -1.291 56.814 58.100 0.009 0.000 1.067 133 Y CB 2.285 40.749 38.460 0.008 0.000 1.199 133 Y HN -0.013 nan 8.280 nan 0.000 0.450 134 A N 3.033 125.943 122.820 0.149 0.000 2.365 134 A HA 0.775 5.095 4.320 0.000 0.000 0.318 134 A C -1.993 175.628 177.584 0.062 0.000 1.091 134 A CA -0.706 51.371 52.037 0.067 0.000 0.763 134 A CB 1.412 20.429 19.000 0.028 0.000 1.248 134 A HN 0.684 nan 8.150 nan 0.000 0.442 135 L N 2.766 124.002 121.223 0.022 0.000 2.296 135 L HA 0.716 5.056 4.340 0.000 0.000 0.286 135 L C -1.134 175.735 176.870 -0.002 0.000 1.023 135 L CA -0.220 54.633 54.840 0.022 0.000 0.812 135 L CB 1.605 43.671 42.059 0.012 0.000 1.223 135 L HN 0.395 nan 8.230 nan 0.000 0.421 136 V N 5.948 125.887 119.914 0.042 0.000 2.409 136 V HA 0.589 4.709 4.120 0.000 0.000 0.291 136 V C -0.402 175.804 176.094 0.187 0.000 1.020 136 V CA -0.637 61.684 62.300 0.035 0.000 0.848 136 V CB 1.758 33.537 31.823 -0.074 0.000 0.990 136 V HN 0.555 nan 8.190 nan 0.000 0.430 137 V N 3.202 123.207 119.914 0.151 0.000 2.555 137 V HA 0.820 4.940 4.120 0.000 0.000 0.302 137 V C 0.562 176.818 176.094 0.271 0.000 1.038 137 V CA -0.409 62.008 62.300 0.196 0.000 0.887 137 V CB 2.106 33.987 31.823 0.096 0.000 0.991 137 V HN 0.953 nan 8.190 nan 0.000 0.434 138 G N 1.555 110.532 108.800 0.296 0.000 2.502 138 G HA2 0.576 4.536 3.960 0.000 0.000 0.311 138 G HA3 0.576 4.536 3.960 0.000 0.000 0.311 138 G C -0.740 174.241 174.900 0.135 0.000 1.270 138 G CA -0.361 44.889 45.100 0.251 0.000 0.948 138 G HN 0.690 nan 8.290 nan 0.000 0.487 139 S N 1.827 117.601 115.700 0.124 0.000 2.614 139 S HA 0.631 5.101 4.470 0.000 0.000 0.275 139 S C -1.911 172.748 174.600 0.099 0.000 1.161 139 S CA -0.770 57.490 58.200 0.102 0.000 0.969 139 S CB 1.768 65.024 63.200 0.092 0.000 1.059 139 S HN 0.512 nan 8.310 nan 0.000 0.482 140 D N 1.908 122.368 120.400 0.099 0.000 2.753 140 D HA 0.324 4.964 4.640 0.000 0.000 0.224 140 D C -0.389 175.964 176.300 0.089 0.000 1.213 140 D CA -0.302 53.754 54.000 0.092 0.000 0.833 140 D CB 2.219 43.084 40.800 0.109 0.000 1.607 140 D HN 0.490 nan 8.370 nan 0.000 0.463 141 V N 0.709 120.664 119.914 0.068 0.000 2.776 141 V HA 0.286 4.406 4.120 0.000 0.000 0.332 141 V C 1.479 177.596 176.094 0.038 0.000 1.201 141 V CA -0.403 61.936 62.300 0.064 0.000 1.401 141 V CB -0.211 31.645 31.823 0.055 0.000 1.552 141 V HN 0.493 nan 8.190 nan 0.000 0.605 142 L N 0.911 122.157 121.223 0.039 0.000 2.201 142 L HA -0.052 4.288 4.340 0.000 0.000 0.212 142 L C 2.824 179.658 176.870 -0.060 0.000 1.105 142 L CA 1.736 56.532 54.840 -0.074 0.000 0.775 142 L CB -0.565 41.393 42.059 -0.169 0.000 0.913 142 L HN 0.639 nan 8.230 nan 0.000 0.440 143 A N 0.361 123.232 122.820 0.085 0.000 1.933 143 A HA -0.252 4.069 4.320 0.000 0.000 0.218 143 A C 2.429 180.045 177.584 0.053 0.000 1.175 143 A CA 1.663 53.768 52.037 0.113 0.000 0.628 143 A CB -0.545 18.537 19.000 0.136 0.000 0.814 143 A HN 0.361 nan 8.150 nan 0.000 0.444 144 R N -0.122 120.400 120.500 0.036 0.000 2.120 144 R HA -0.127 4.213 4.340 0.000 0.000 0.234 144 R C 2.061 178.365 176.300 0.006 0.000 1.123 144 R CA 2.016 58.130 56.100 0.023 0.000 0.975 144 R CB -0.430 29.885 30.300 0.024 0.000 0.866 144 R HN 0.634 nan 8.270 nan 0.000 0.446 145 T N -2.528 112.014 114.554 -0.021 0.000 3.088 145 T HA 0.109 4.459 4.350 0.000 0.000 0.259 145 T C 0.898 175.589 174.700 -0.016 0.000 1.122 145 T CA -0.122 61.959 62.100 -0.032 0.000 1.095 145 T CB -0.413 68.410 68.868 -0.075 0.000 0.930 145 T HN 0.124 nan 8.240 nan 0.000 0.508 146 C N 2.978 122.267 119.300 -0.019 0.000 2.605 146 C HA 0.397 4.857 4.460 0.000 0.000 0.404 146 C C 0.764 175.765 174.990 0.018 0.000 1.284 146 C CA -0.897 58.129 59.018 0.012 0.000 2.199 146 C CB 0.187 27.959 27.740 0.052 0.000 2.647 146 C HN 0.543 nan 8.230 nan 0.000 0.604 147 D N 3.553 123.938 120.400 -0.025 0.000 2.382 147 D HA 0.084 4.724 4.640 0.000 0.000 0.259 147 D C -1.071 175.198 176.300 -0.051 0.000 1.224 147 D CA -1.647 52.289 54.000 -0.106 0.000 0.894 147 D CB 0.882 41.481 40.800 -0.335 0.000 1.127 147 D HN 0.316 nan 8.370 nan 0.000 0.487 148 P HA -0.075 nan 4.420 nan 0.000 0.230 148 P C 0.696 177.985 177.300 -0.019 0.000 1.158 148 P CA 0.875 63.970 63.100 -0.008 0.000 0.769 148 P CB 0.001 31.699 31.700 -0.004 0.000 0.807 149 T N -4.577 109.952 114.554 -0.043 0.000 3.176 149 T HA 0.172 4.522 4.350 0.000 0.000 0.263 149 T C 0.026 174.692 174.700 -0.058 0.000 1.021 149 T CA -0.379 61.693 62.100 -0.047 0.000 0.905 149 T CB -0.661 68.177 68.868 -0.049 0.000 1.057 149 T HN -0.155 nan 8.240 nan 0.000 0.558 150 D N 1.111 121.478 120.400 -0.055 0.000 2.396 150 D HA 0.325 4.965 4.640 0.000 0.000 0.225 150 D C 1.429 177.717 176.300 -0.020 0.000 1.121 150 D CA -0.758 53.214 54.000 -0.048 0.000 0.853 150 D CB 0.940 41.706 40.800 -0.057 0.000 1.043 150 D HN 0.058 nan 8.370 nan 0.000 0.500 151 R N 2.445 122.915 120.500 -0.050 0.000 2.113 151 R HA -0.141 4.199 4.340 0.000 0.000 0.244 151 R C 2.024 178.301 176.300 -0.039 0.000 1.142 151 R CA 1.443 57.496 56.100 -0.079 0.000 0.953 151 R CB -0.409 29.791 30.300 -0.167 0.000 0.860 151 R HN 0.519 nan 8.270 nan 0.000 0.438 152 G N 0.034 108.830 108.800 -0.007 0.000 2.448 152 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 152 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 152 G C 1.472 176.455 174.900 0.138 0.000 1.127 152 G CA 1.441 46.579 45.100 0.064 0.000 0.766 152 G HN 0.516 nan 8.290 nan 0.000 0.552 153 T N -1.996 112.652 114.554 0.158 0.000 3.056 153 T HA 0.155 4.505 4.350 0.000 0.000 0.243 153 T C 2.184 177.066 174.700 0.303 0.000 0.995 153 T CA 0.355 62.631 62.100 0.294 0.000 1.091 153 T CB -0.131 68.923 68.868 0.311 0.000 0.990 153 T HN -0.016 nan 8.240 nan 0.000 0.464 154 I N 3.093 123.769 120.570 0.176 0.000 2.567 154 I HA 0.095 4.266 4.170 0.000 0.000 0.257 154 I C 1.985 178.178 176.117 0.127 0.000 1.184 154 I CA 0.159 61.548 61.300 0.148 0.000 1.451 154 I CB -0.484 37.560 38.000 0.074 0.000 1.089 154 I HN 0.556 nan 8.210 nan 0.000 0.441 155 I N -2.935 117.696 120.570 0.103 0.000 2.928 155 I HA -0.077 4.093 4.170 0.000 0.000 0.266 155 I C 1.824 177.977 176.117 0.060 0.000 1.234 155 I CA 0.925 62.275 61.300 0.084 0.000 1.483 155 I CB -0.381 37.682 38.000 0.104 0.000 1.097 155 I HN -0.047 nan 8.210 nan 0.000 0.455 156 I N 0.928 121.512 120.570 0.023 0.000 2.385 156 I HA 0.103 4.273 4.170 0.000 0.000 0.244 156 I C 0.915 176.904 176.117 -0.214 0.000 1.089 156 I CA 0.725 61.919 61.300 -0.177 0.000 1.410 156 I CB -0.954 36.775 38.000 -0.453 0.000 1.117 156 I HN 0.061 nan 8.210 nan 0.000 0.429 157 F N 1.152 121.155 119.950 0.088 0.000 2.412 157 F HA 0.528 5.055 4.527 0.000 0.000 0.348 157 F C 1.011 176.855 175.800 0.074 0.000 1.102 157 F CA -0.260 57.792 58.000 0.087 0.000 1.196 157 F CB 0.988 40.042 39.000 0.090 0.000 1.144 157 F HN -0.072 nan 8.300 nan 0.000 0.541 158 G N 1.203 110.155 108.800 0.252 0.000 2.788 158 G HA2 0.551 4.511 3.960 0.000 0.000 0.293 158 G HA3 0.551 4.511 3.960 0.000 0.000 0.293 158 G C -1.729 173.275 174.900 0.173 0.000 1.305 158 G CA -0.776 44.430 45.100 0.178 0.000 1.005 158 G HN 0.428 nan 8.290 nan 0.000 0.496 159 D N -0.862 119.613 120.400 0.125 0.000 2.342 159 D HA 0.706 5.347 4.640 0.000 0.000 0.243 159 D C 0.298 176.629 176.300 0.051 0.000 1.019 159 D CA 0.124 54.185 54.000 0.102 0.000 0.864 159 D CB 1.951 42.810 40.800 0.100 0.000 1.315 159 D HN 0.827 nan 8.370 nan 0.000 0.468 160 G N -0.883 107.948 108.800 0.052 0.000 2.342 160 G HA2 0.644 4.604 3.960 0.000 0.000 0.297 160 G HA3 0.644 4.604 3.960 0.000 0.000 0.297 160 G C -2.001 172.936 174.900 0.063 0.000 1.313 160 G CA -0.359 44.746 45.100 0.007 0.000 0.830 160 G HN 0.604 nan 8.290 nan 0.000 0.506 161 A N -1.292 121.566 122.820 0.062 0.000 2.520 161 A HA 0.978 5.298 4.320 0.000 0.000 0.298 161 A C -0.067 177.528 177.584 0.017 0.000 1.051 161 A CA 0.166 52.243 52.037 0.067 0.000 0.690 161 A CB 1.810 20.874 19.000 0.107 0.000 1.281 161 A HN 2.191 nan 8.150 nan 0.000 0.402 162 G N -0.498 108.293 108.800 -0.014 0.000 2.533 162 G HA2 0.898 4.858 3.960 0.000 0.000 0.304 162 G HA3 0.898 4.858 3.960 0.000 0.000 0.304 162 G C -0.653 174.232 174.900 -0.025 0.000 1.263 162 G CA -0.033 45.023 45.100 -0.073 0.000 0.964 162 G HN 1.910 nan 8.290 nan 0.000 0.479 163 A N -0.763 122.052 122.820 -0.010 0.000 2.587 163 A HA 0.996 5.317 4.320 0.000 0.000 0.293 163 A C -0.603 177.061 177.584 0.134 0.000 1.087 163 A CA -0.113 51.982 52.037 0.098 0.000 0.692 163 A CB 1.712 20.745 19.000 0.056 0.000 1.291 163 A HN 2.253 nan 8.150 nan 0.000 0.407 164 A N 0.298 123.259 122.820 0.235 0.000 2.449 164 A HA 0.715 5.035 4.320 0.000 0.000 0.302 164 A C -1.223 176.450 177.584 0.147 0.000 1.048 164 A CA -0.463 51.706 52.037 0.220 0.000 0.708 164 A CB 1.484 20.700 19.000 0.362 0.000 1.274 164 A HN 1.401 nan 8.150 nan 0.000 0.410 165 V N 2.616 122.601 119.914 0.118 0.000 2.398 165 V HA 0.479 4.599 4.120 0.000 0.000 0.286 165 V C -0.741 175.428 176.094 0.126 0.000 1.026 165 V CA -0.379 61.982 62.300 0.103 0.000 0.868 165 V CB 1.097 32.960 31.823 0.067 0.000 0.982 165 V HN 0.724 nan 8.190 nan 0.000 0.443 166 L N 4.250 125.551 121.223 0.129 0.000 2.334 166 L HA 0.911 5.251 4.340 0.000 0.000 0.276 166 L C 0.171 177.128 176.870 0.145 0.000 1.014 166 L CA -0.076 54.828 54.840 0.107 0.000 0.815 166 L CB 1.781 43.877 42.059 0.062 0.000 1.268 166 L HN 0.806 nan 8.230 nan 0.000 0.428 167 A N 1.954 124.828 122.820 0.090 0.000 2.449 167 A HA 0.893 5.213 4.320 0.000 0.000 0.302 167 A C -0.647 176.901 177.584 -0.061 0.000 1.048 167 A CA -0.439 51.602 52.037 0.008 0.000 0.708 167 A CB 1.327 20.412 19.000 0.142 0.000 1.274 167 A HN 0.821 nan 8.150 nan 0.000 0.410 168 A N 1.219 123.942 122.820 -0.163 0.000 2.511 168 A HA 0.594 4.914 4.320 0.000 0.000 0.242 168 A C 0.466 178.022 177.584 -0.047 0.000 1.069 168 A CA 0.616 52.592 52.037 -0.102 0.000 0.763 168 A CB -0.219 18.694 19.000 -0.145 0.000 1.001 168 A HN 1.290 nan 8.150 nan 0.000 0.498 169 S N 0.486 116.194 115.700 0.014 0.000 2.607 169 S HA 0.336 4.807 4.470 0.000 0.000 0.273 169 S C 0.365 175.035 174.600 0.116 0.000 1.148 169 S CA -0.639 57.591 58.200 0.050 0.000 0.833 169 S CB 1.694 64.922 63.200 0.048 0.000 1.130 169 S HN 0.762 nan 8.310 nan 0.000 0.470 170 E N 0.779 121.039 120.200 0.100 0.000 2.299 170 E HA 0.116 4.466 4.350 0.000 0.000 0.193 170 E C 0.705 177.418 176.600 0.188 0.000 0.998 170 E CA 0.690 57.175 56.400 0.141 0.000 0.851 170 E CB 0.173 29.916 29.700 0.070 0.000 0.795 170 E HN 0.741 nan 8.360 nan 0.000 0.492 171 E N 2.316 122.537 120.200 0.036 0.000 2.238 171 E HA 0.294 4.644 4.350 0.000 0.000 0.267 171 E C -2.817 173.578 176.600 -0.341 0.000 0.887 171 E CA -2.787 53.486 56.400 -0.212 0.000 0.769 171 E CB 0.662 30.281 29.700 -0.136 0.000 1.187 171 E HN -0.177 nan 8.360 nan 0.000 0.416 172 P HA 0.096 nan 4.420 nan 0.000 0.263 172 P C 0.733 177.899 177.300 -0.223 0.000 1.195 172 P CA 0.695 63.501 63.100 -0.490 0.000 0.762 172 P CB 1.303 32.668 31.700 -0.558 0.000 0.799 173 G N 3.921 112.635 108.800 -0.143 0.000 2.655 173 G HA2 0.048 4.008 3.960 0.000 0.000 0.217 173 G HA3 0.048 4.008 3.960 0.000 0.000 0.217 173 G C 0.447 175.252 174.900 -0.160 0.000 1.279 173 G CA -0.237 44.741 45.100 -0.203 0.000 0.870 173 G HN 0.493 nan 8.290 nan 0.000 0.560 174 I N 2.364 122.880 120.570 -0.090 0.000 2.483 174 I HA 0.109 4.279 4.170 0.000 0.000 0.291 174 I C 1.067 177.196 176.117 0.020 0.000 1.112 174 I CA -0.078 61.201 61.300 -0.035 0.000 1.350 174 I CB 1.003 38.992 38.000 -0.018 0.000 1.419 174 I HN 0.199 nan 8.210 nan 0.000 0.523 175 I N 4.075 124.652 120.570 0.012 0.000 2.277 175 I HA -0.095 4.075 4.170 0.000 0.000 0.243 175 I C 0.938 177.091 176.117 0.059 0.000 1.094 175 I CA 0.849 62.171 61.300 0.037 0.000 1.393 175 I CB -0.134 37.881 38.000 0.026 0.000 1.078 175 I HN 0.733 nan 8.210 nan 0.000 0.417 176 S N -0.382 115.344 115.700 0.043 0.000 2.567 176 S HA 0.560 5.030 4.470 0.000 0.000 0.270 176 S C -0.456 174.103 174.600 -0.068 0.000 1.152 176 S CA -0.720 57.464 58.200 -0.028 0.000 0.835 176 S CB 1.913 65.134 63.200 0.034 0.000 1.115 176 S HN 0.202 nan 8.310 nan 0.000 0.459 177 T N -0.918 113.476 114.554 -0.267 0.000 2.906 177 T HA 0.757 5.107 4.350 0.000 0.000 0.295 177 T C -1.456 172.907 174.700 -0.560 0.000 1.075 177 T CA -0.700 61.261 62.100 -0.231 0.000 1.005 177 T CB 1.579 70.347 68.868 -0.166 0.000 1.136 177 T HN 0.807 nan 8.240 nan 0.000 0.498 178 H N 1.184 120.189 119.070 -0.108 0.000 2.877 178 H HA 0.511 5.067 4.556 0.000 0.000 0.347 178 H C -1.197 173.961 175.328 -0.283 0.000 1.042 178 H CA -0.677 55.274 56.048 -0.162 0.000 1.276 178 H CB 1.910 31.659 29.762 -0.021 0.000 1.681 178 H HN 0.514 nan 8.280 nan 0.000 0.521 179 L N 3.764 124.722 121.223 -0.442 0.000 2.408 179 L HA 0.463 4.804 4.340 0.000 0.000 0.268 179 L C -0.465 175.926 176.870 -0.798 0.000 0.986 179 L CA -0.668 53.796 54.840 -0.626 0.000 0.820 179 L CB 2.378 43.909 42.059 -0.880 0.000 1.303 179 L HN 0.554 nan 8.230 nan 0.000 0.411 180 H N 1.386 120.124 119.070 -0.553 0.000 2.928 180 H HA 0.853 5.409 4.556 0.000 0.000 0.371 180 H C -1.031 173.741 175.328 -0.927 0.000 1.186 180 H CA -0.760 54.795 56.048 -0.821 0.000 1.134 180 H CB 2.524 31.532 29.762 -1.256 0.000 1.824 180 H HN 0.730 nan 8.280 nan 0.000 0.554 181 A N 1.146 123.635 122.820 -0.551 0.000 2.594 181 A HA 0.447 4.767 4.320 0.000 0.000 0.295 181 A C -1.625 175.967 177.584 0.012 0.000 1.071 181 A CA -0.589 51.275 52.037 -0.289 0.000 0.685 181 A CB 2.225 21.204 19.000 -0.036 0.000 1.285 181 A HN 0.601 nan 8.150 nan 0.000 0.405 182 D N 0.763 121.357 120.400 0.322 0.000 2.478 182 D HA 0.420 5.060 4.640 0.000 0.000 0.240 182 D C 0.913 177.414 176.300 0.335 0.000 1.364 182 D CA 0.404 54.648 54.000 0.406 0.000 0.987 182 D CB 1.344 42.563 40.800 0.698 0.000 1.328 182 D HN 0.660 nan 8.370 nan 0.000 0.584 183 G N 1.440 110.337 108.800 0.162 0.000 2.598 183 G HA2 -0.154 3.806 3.960 0.000 0.000 0.215 183 G HA3 -0.154 3.806 3.960 0.000 0.000 0.215 183 G C 1.319 176.227 174.900 0.014 0.000 1.131 183 G CA 0.884 46.038 45.100 0.090 0.000 0.785 183 G HN 0.489 nan 8.290 nan 0.000 0.539 184 S N -0.389 115.280 115.700 -0.053 0.000 2.507 184 S HA -0.036 4.434 4.470 0.000 0.000 0.235 184 S C 1.483 175.891 174.600 -0.319 0.000 0.988 184 S CA 0.397 58.476 58.200 -0.202 0.000 0.944 184 S CB -0.438 62.589 63.200 -0.288 0.000 0.762 184 S HN 0.405 nan 8.310 nan 0.000 0.526 185 Y N 1.928 122.119 120.300 -0.182 0.000 2.532 185 Y HA 0.450 5.000 4.550 0.000 0.000 0.283 185 Y C 2.253 177.877 175.900 -0.460 0.000 1.181 185 Y CA -0.739 57.064 58.100 -0.496 0.000 1.256 185 Y CB -0.650 37.108 38.460 -1.169 0.000 1.112 185 Y HN 0.317 nan 8.280 nan 0.000 0.521 186 G N 0.793 109.544 108.800 -0.081 0.000 2.505 186 G HA2 -0.400 3.560 3.960 0.000 0.000 0.220 186 G HA3 -0.400 3.560 3.960 0.000 0.000 0.220 186 G C 1.670 176.565 174.900 -0.009 0.000 1.145 186 G CA 1.559 46.648 45.100 -0.019 0.000 0.761 186 G HN 0.478 nan 8.290 nan 0.000 0.571 187 E N 0.540 120.726 120.200 -0.023 0.000 2.347 187 E HA 0.198 4.548 4.350 0.000 0.000 0.196 187 E C 2.307 178.930 176.600 0.039 0.000 1.008 187 E CA 0.865 57.270 56.400 0.008 0.000 0.852 187 E CB -0.385 29.317 29.700 0.002 0.000 0.783 187 E HN 0.505 nan 8.360 nan 0.000 0.505 188 L N -1.415 119.821 121.223 0.021 0.000 2.478 188 L HA 0.231 4.571 4.340 0.000 0.000 0.223 188 L C 0.359 177.360 176.870 0.218 0.000 1.140 188 L CA 0.247 55.148 54.840 0.103 0.000 0.842 188 L CB 0.376 42.476 42.059 0.069 0.000 0.953 188 L HN 0.341 nan 8.230 nan 0.000 0.452 189 L N 0.132 121.487 121.223 0.219 0.000 2.737 189 L HA 0.379 4.719 4.340 0.000 0.000 0.261 189 L C -0.626 176.349 176.870 0.175 0.000 0.949 189 L CA -0.054 54.943 54.840 0.261 0.000 0.952 189 L CB 1.703 44.011 42.059 0.415 0.000 1.337 189 L HN 0.020 nan 8.230 nan 0.000 0.430 190 T N 2.315 116.941 114.554 0.120 0.000 2.900 190 T HA 0.763 5.113 4.350 0.000 0.000 0.303 190 T C -1.560 173.159 174.700 0.030 0.000 1.142 190 T CA -0.663 61.476 62.100 0.065 0.000 1.007 190 T CB 1.728 70.620 68.868 0.040 0.000 1.156 190 T HN 0.716 nan 8.240 nan 0.000 0.490 191 L N 2.999 124.225 121.223 0.005 0.000 2.427 191 L HA 0.624 4.964 4.340 0.000 0.000 0.264 191 L C -2.783 174.069 176.870 -0.031 0.000 0.989 191 L CA -1.636 53.189 54.840 -0.024 0.000 0.865 191 L CB 1.063 43.100 42.059 -0.037 0.000 1.209 191 L HN 0.539 nan 8.230 nan 0.000 0.430 192 P HA 0.261 nan 4.420 nan 0.000 0.269 192 P C -0.671 176.601 177.300 -0.047 0.000 1.209 192 P CA -0.141 62.928 63.100 -0.051 0.000 0.776 192 P CB 0.528 32.181 31.700 -0.079 0.000 0.876 193 N N 0.369 119.047 118.700 -0.037 0.000 2.364 193 N HA 0.311 5.052 4.740 0.000 0.000 0.264 193 N C -0.138 175.347 175.510 -0.043 0.000 1.263 193 N CA -0.460 52.567 53.050 -0.038 0.000 0.959 193 N CB 0.078 38.546 38.487 -0.030 0.000 1.204 193 N HN 0.402 nan 8.380 nan 0.000 0.550 194 A N 0.388 123.181 122.820 -0.044 0.000 2.545 194 A HA -0.050 4.270 4.320 0.000 0.000 0.253 194 A C 0.155 177.718 177.584 -0.035 0.000 1.074 194 A CA 0.133 52.145 52.037 -0.042 0.000 0.760 194 A CB -0.384 18.587 19.000 -0.047 0.000 1.005 194 A HN 0.493 nan 8.150 nan 0.000 0.506 195 D N 2.541 122.920 120.400 -0.034 0.000 2.374 195 D HA 0.126 4.766 4.640 0.000 0.000 0.240 195 D C 1.123 177.409 176.300 -0.022 0.000 1.229 195 D CA 0.032 54.015 54.000 -0.027 0.000 0.895 195 D CB 0.270 41.052 40.800 -0.029 0.000 1.046 195 D HN 0.570 nan 8.370 nan 0.000 0.498 196 R N 2.212 122.700 120.500 -0.019 0.000 2.275 196 R HA 0.026 4.366 4.340 0.000 0.000 0.199 196 R C 1.697 177.990 176.300 -0.011 0.000 0.989 196 R CA 0.244 56.335 56.100 -0.016 0.000 1.016 196 R CB 0.516 30.808 30.300 -0.014 0.000 0.918 196 R HN 0.298 nan 8.270 nan 0.000 0.473 197 V N 0.428 120.336 119.914 -0.010 0.000 2.426 197 V HA -0.051 4.069 4.120 0.000 0.000 0.242 197 V C 0.064 176.153 176.094 -0.008 0.000 1.036 197 V CA 1.110 63.405 62.300 -0.008 0.000 1.044 197 V CB -0.180 31.639 31.823 -0.006 0.000 0.688 197 V HN 0.277 nan 8.190 nan 0.000 0.462 198 N N 0.236 118.930 118.700 -0.011 0.000 2.682 198 N HA 0.340 5.080 4.740 0.000 0.000 0.252 198 N C -2.539 172.962 175.510 -0.014 0.000 1.081 198 N CA -1.142 51.901 53.050 -0.011 0.000 0.844 198 N CB 1.717 40.198 38.487 -0.010 0.000 1.167 198 N HN 0.115 nan 8.380 nan 0.000 0.523 199 P HA -0.148 nan 4.420 nan 0.000 0.230 199 P C 1.096 178.388 177.300 -0.014 0.000 1.158 199 P CA 0.771 63.862 63.100 -0.016 0.000 0.769 199 P CB 0.314 32.006 31.700 -0.013 0.000 0.807 200 E N -0.732 119.462 120.200 -0.011 0.000 2.427 200 E HA -0.071 4.279 4.350 0.000 0.000 0.196 200 E C 0.040 176.634 176.600 -0.010 0.000 1.028 200 E CA 0.503 56.899 56.400 -0.007 0.000 0.864 200 E CB -0.831 28.867 29.700 -0.003 0.000 0.813 200 E HN 0.174 nan 8.360 nan 0.000 0.514 201 N N 1.649 120.338 118.700 -0.019 0.000 2.492 201 N HA 0.043 4.783 4.740 0.000 0.000 0.260 201 N C -0.627 174.852 175.510 -0.051 0.000 1.215 201 N CA 0.058 53.088 53.050 -0.032 0.000 0.923 201 N CB 1.040 39.505 38.487 -0.037 0.000 1.092 201 N HN 0.001 nan 8.380 nan 0.000 0.448 202 S N 1.118 116.769 115.700 -0.082 0.000 2.564 202 S HA 0.196 4.666 4.470 0.000 0.000 0.278 202 S C 1.518 175.976 174.600 -0.237 0.000 1.333 202 S CA -0.538 57.573 58.200 -0.149 0.000 1.048 202 S CB 0.259 63.323 63.200 -0.226 0.000 0.900 202 S HN 0.596 nan 8.310 nan 0.000 0.505 203 I N -1.031 119.423 120.570 -0.193 0.000 4.081 203 I HA 0.299 4.469 4.170 0.000 0.000 0.333 203 I C 0.252 176.292 176.117 -0.129 0.000 1.413 203 I CA -0.704 60.507 61.300 -0.148 0.000 1.110 203 I CB -0.346 37.612 38.000 -0.068 0.000 1.082 203 I HN 0.623 nan 8.210 nan 0.000 0.402 204 H N 0.882 119.944 119.070 -0.014 0.000 2.690 204 H HA 0.443 4.999 4.556 0.000 0.000 0.365 204 H C -0.162 175.153 175.328 -0.021 0.000 1.142 204 H CA -1.013 55.024 56.048 -0.019 0.000 1.417 204 H CB 0.577 30.334 29.762 -0.008 0.000 1.446 204 H HN 0.277 nan 8.280 nan 0.000 0.599 205 L N 2.246 123.544 121.223 0.126 0.000 2.453 205 L HA 0.198 4.538 4.340 0.000 0.000 0.272 205 L C -0.113 176.856 176.870 0.166 0.000 1.182 205 L CA 0.192 55.064 54.840 0.053 0.000 0.858 205 L CB 0.325 42.324 42.059 -0.099 0.000 1.120 205 L HN 1.087 nan 8.230 nan 0.000 0.474 206 T N 3.510 118.144 114.554 0.134 0.000 2.893 206 T HA 0.632 4.982 4.350 0.000 0.000 0.291 206 T C -0.566 174.235 174.700 0.168 0.000 1.028 206 T CA -0.858 61.342 62.100 0.167 0.000 0.995 206 T CB 1.786 70.740 68.868 0.143 0.000 1.051 206 T HN 0.720 nan 8.240 nan 0.000 0.470 207 M N 2.377 122.090 119.600 0.187 0.000 2.284 207 M HA 0.593 5.073 4.480 0.000 0.000 0.281 207 M C -1.534 174.880 176.300 0.190 0.000 1.083 207 M CA -0.758 54.673 55.300 0.219 0.000 0.965 207 M CB 1.855 34.625 32.600 0.283 0.000 1.717 207 M HN 0.951 nan 8.290 nan 0.000 0.479 208 A N 3.647 126.582 122.820 0.192 0.000 3.004 208 A HA 0.527 4.847 4.320 0.000 0.000 0.286 208 A C 1.103 178.800 177.584 0.188 0.000 1.632 208 A CA 0.243 52.381 52.037 0.167 0.000 1.339 208 A CB -0.837 18.254 19.000 0.152 0.000 1.136 208 A HN 1.180 nan 8.150 nan 0.000 0.577 209 G N 1.594 110.501 108.800 0.178 0.000 2.649 209 G HA2 -0.404 3.556 3.960 0.000 0.000 0.220 209 G HA3 -0.404 3.556 3.960 0.000 0.000 0.220 209 G C 1.502 176.510 174.900 0.179 0.000 1.189 209 G CA 1.402 46.613 45.100 0.184 0.000 0.777 209 G HN 0.737 nan 8.290 nan 0.000 0.602 210 N N 0.143 118.917 118.700 0.123 0.000 2.244 210 N HA -0.101 4.640 4.740 0.000 0.000 0.183 210 N C 2.149 177.748 175.510 0.147 0.000 1.016 210 N CA 1.231 54.330 53.050 0.082 0.000 0.866 210 N CB 0.014 38.509 38.487 0.013 0.000 0.980 210 N HN 0.298 nan 8.380 nan 0.000 0.430 211 E N 0.232 120.526 120.200 0.158 0.000 2.072 211 E HA -0.075 4.275 4.350 0.000 0.000 0.191 211 E C 2.090 178.822 176.600 0.220 0.000 0.985 211 E CA 0.519 57.025 56.400 0.177 0.000 0.801 211 E CB -0.249 29.559 29.700 0.180 0.000 0.750 211 E HN 0.113 nan 8.360 nan 0.000 0.452 212 V N 0.820 120.899 119.914 0.274 0.000 2.261 212 V HA -0.254 3.866 4.120 0.000 0.000 0.246 212 V C 1.971 178.066 176.094 0.000 0.000 1.047 212 V CA 1.849 64.306 62.300 0.261 0.000 1.015 212 V CB -0.553 31.448 31.823 0.297 0.000 0.642 212 V HN 0.225 nan 8.190 nan 0.000 0.446 213 F N 1.191 121.094 119.950 -0.077 0.000 2.063 213 F HA -0.297 4.230 4.527 0.000 0.000 0.298 213 F C 2.457 178.120 175.800 -0.229 0.000 1.105 213 F CA 2.219 60.128 58.000 -0.152 0.000 1.215 213 F CB -0.277 38.675 39.000 -0.080 0.000 0.972 213 F HN 0.043 nan 8.300 nan 0.000 0.483 214 K N -0.364 120.108 120.400 0.121 0.000 2.026 214 K HA -0.136 4.184 4.320 0.000 0.000 0.208 214 K C 1.964 178.416 176.600 -0.247 0.000 1.048 214 K CA 1.748 58.034 56.287 -0.001 0.000 0.929 214 K CB -0.615 31.925 32.500 0.065 0.000 0.713 214 K HN 0.226 nan 8.250 nan 0.000 0.439 215 V N 1.279 121.014 119.914 -0.298 0.000 2.453 215 V HA -0.183 3.937 4.120 0.000 0.000 0.247 215 V C 2.347 177.832 176.094 -1.014 0.000 1.048 215 V CA 1.766 63.778 62.300 -0.481 0.000 1.049 215 V CB -0.595 31.050 31.823 -0.297 0.000 0.672 215 V HN 0.316 nan 8.190 nan 0.000 0.457 216 A N 0.152 122.163 122.820 -1.349 0.000 1.858 216 A HA -0.165 4.155 4.320 0.000 0.000 0.216 216 A C 2.415 179.350 177.584 -1.082 0.000 1.190 216 A CA 2.161 53.072 52.037 -1.876 0.000 0.617 216 A CB -0.778 17.413 19.000 -1.350 0.000 0.827 216 A HN 0.308 nan 8.150 nan 0.000 0.443 217 V N -0.153 119.271 119.914 -0.817 0.000 2.332 217 V HA -0.246 3.874 4.120 0.000 0.000 0.248 217 V C 2.776 178.559 176.094 -0.520 0.000 1.055 217 V CA 2.535 64.474 62.300 -0.602 0.000 1.038 217 V CB -1.248 30.255 31.823 -0.534 0.000 0.651 217 V HN 0.637 nan 8.190 nan 0.000 0.450 218 T N -0.613 113.613 114.554 -0.546 0.000 2.674 218 T HA -0.164 4.186 4.350 0.000 0.000 0.265 218 T C 1.875 176.083 174.700 -0.820 0.000 1.039 218 T CA 1.449 63.193 62.100 -0.593 0.000 1.150 218 T CB -0.227 68.367 68.868 -0.457 0.000 0.864 218 T HN 0.414 nan 8.240 nan 0.000 0.427 219 E N 0.839 120.569 120.200 -0.783 0.000 2.216 219 E HA 0.113 4.463 4.350 0.000 0.000 0.192 219 E C 2.283 178.592 176.600 -0.484 0.000 0.988 219 E CA 0.359 56.303 56.400 -0.760 0.000 0.834 219 E CB -0.299 28.624 29.700 -1.294 0.000 0.772 219 E HN 0.456 nan 8.360 nan 0.000 0.479 220 L N 0.369 121.335 121.223 -0.428 0.000 2.056 220 L HA -0.097 4.243 4.340 0.000 0.000 0.207 220 L C 2.482 179.292 176.870 -0.100 0.000 1.078 220 L CA 1.032 55.771 54.840 -0.168 0.000 0.749 220 L CB -0.470 41.480 42.059 -0.183 0.000 0.901 220 L HN 0.047 nan 8.230 nan 0.000 0.433 221 A N -0.568 122.139 122.820 -0.188 0.000 1.877 221 A HA -0.254 4.066 4.320 0.000 0.000 0.216 221 A C 1.982 179.575 177.584 0.016 0.000 1.186 221 A CA 1.662 53.635 52.037 -0.106 0.000 0.620 221 A CB -0.984 17.920 19.000 -0.160 0.000 0.822 221 A HN 0.472 nan 8.150 nan 0.000 0.443 222 H N -1.183 117.851 119.070 -0.059 0.000 2.265 222 H HA -0.144 4.412 4.556 0.000 0.000 0.295 222 H C 2.141 177.496 175.328 0.045 0.000 1.084 222 H CA 1.510 57.552 56.048 -0.011 0.000 1.261 222 H CB -0.125 29.627 29.762 -0.016 0.000 1.360 222 H HN 0.491 nan 8.280 nan 0.000 0.487 223 I N 0.240 120.963 120.570 0.254 0.000 2.315 223 I HA -0.218 3.952 4.170 0.000 0.000 0.248 223 I C 2.155 178.344 176.117 0.120 0.000 1.117 223 I CA 0.599 62.060 61.300 0.268 0.000 1.404 223 I CB 0.001 38.294 38.000 0.488 0.000 1.071 223 I HN 0.064 nan 8.210 nan 0.000 0.419 224 V N 1.032 121.006 119.914 0.100 0.000 2.287 224 V HA -0.356 3.764 4.120 0.000 0.000 0.248 224 V C 1.859 177.966 176.094 0.022 0.000 1.053 224 V CA 2.612 64.945 62.300 0.055 0.000 1.027 224 V CB -0.616 31.233 31.823 0.043 0.000 0.646 224 V HN 0.475 nan 8.190 nan 0.000 0.447 225 D N -1.025 119.394 120.400 0.031 0.000 2.149 225 D HA -0.161 4.479 4.640 0.000 0.000 0.201 225 D C 2.222 178.517 176.300 -0.008 0.000 0.972 225 D CA 1.061 55.071 54.000 0.017 0.000 0.835 225 D CB -0.041 40.778 40.800 0.032 0.000 0.966 225 D HN 0.517 nan 8.370 nan 0.000 0.476 226 E N -0.172 120.022 120.200 -0.010 0.000 2.085 226 E HA -0.203 4.147 4.350 0.000 0.000 0.194 226 E C 1.484 177.960 176.600 -0.208 0.000 0.994 226 E CA 1.428 57.793 56.400 -0.059 0.000 0.801 226 E CB 0.114 29.814 29.700 -0.000 0.000 0.743 226 E HN 0.215 nan 8.360 nan 0.000 0.453 227 T N 1.505 115.887 114.554 -0.287 0.000 2.777 227 T HA -0.119 4.231 4.350 0.000 0.000 0.266 227 T C 1.958 176.603 174.700 -0.092 0.000 1.040 227 T CA 1.153 63.036 62.100 -0.362 0.000 1.141 227 T CB -0.200 68.564 68.868 -0.174 0.000 0.868 227 T HN 0.150 nan 8.240 nan 0.000 0.444 228 L N 0.832 122.032 121.223 -0.039 0.000 2.017 228 L HA -0.098 4.242 4.340 0.000 0.000 0.208 228 L C 3.106 179.980 176.870 0.006 0.000 1.073 228 L CA 1.358 56.198 54.840 0.000 0.000 0.745 228 L CB -0.741 41.321 42.059 0.005 0.000 0.894 228 L HN 0.251 nan 8.230 nan 0.000 0.432 229 A N 0.013 122.830 122.820 -0.004 0.000 1.902 229 A HA -0.148 4.172 4.320 0.000 0.000 0.217 229 A C 2.539 180.139 177.584 0.027 0.000 1.181 229 A CA 1.629 53.672 52.037 0.010 0.000 0.623 229 A CB -0.739 18.265 19.000 0.007 0.000 0.818 229 A HN 0.399 nan 8.150 nan 0.000 0.443 230 A N 0.110 122.950 122.820 0.034 0.000 1.978 230 A HA -0.178 4.142 4.320 0.000 0.000 0.220 230 A C 1.665 179.302 177.584 0.087 0.000 1.170 230 A CA 1.681 53.773 52.037 0.091 0.000 0.636 230 A CB -0.461 18.664 19.000 0.209 0.000 0.810 230 A HN 0.571 nan 8.150 nan 0.000 0.448 231 N N -0.471 118.273 118.700 0.074 0.000 2.230 231 N HA -0.020 4.720 4.740 0.000 0.000 0.202 231 N C -0.024 175.511 175.510 0.041 0.000 1.119 231 N CA 0.348 53.437 53.050 0.064 0.000 0.851 231 N CB 0.100 38.631 38.487 0.073 0.000 0.990 231 N HN 0.447 nan 8.380 nan 0.000 0.497 232 N N 0.859 119.579 118.700 0.034 0.000 2.738 232 N HA -0.176 4.564 4.740 0.000 0.000 0.249 232 N C -1.381 174.140 175.510 0.019 0.000 1.047 232 N CA 0.482 53.546 53.050 0.024 0.000 0.707 232 N CB -1.434 37.066 38.487 0.022 0.000 0.937 232 N HN 0.319 nan 8.380 nan 0.000 0.545 233 L N 0.140 121.374 121.223 0.019 0.000 2.365 233 L HA 0.432 4.772 4.340 0.000 0.000 0.273 233 L C 0.487 177.364 176.870 0.011 0.000 1.000 233 L CA -1.052 53.798 54.840 0.016 0.000 0.819 233 L CB 1.659 43.731 42.059 0.022 0.000 1.284 233 L HN 0.125 nan 8.230 nan 0.000 0.418 234 D N 0.791 121.195 120.400 0.006 0.000 2.341 234 D HA 0.105 4.745 4.640 0.000 0.000 0.245 234 D C 1.319 177.620 176.300 0.000 0.000 1.106 234 D CA -0.337 53.663 54.000 0.002 0.000 0.905 234 D CB 1.028 41.827 40.800 -0.002 0.000 1.202 234 D HN 0.495 nan 8.370 nan 0.000 0.426 235 R N 1.222 121.720 120.500 -0.002 0.000 2.193 235 R HA -0.120 4.220 4.340 0.000 0.000 0.229 235 R C 1.511 177.802 176.300 -0.014 0.000 1.110 235 R CA 1.357 57.454 56.100 -0.005 0.000 0.988 235 R CB -0.643 29.653 30.300 -0.006 0.000 0.871 235 R HN 0.403 nan 8.270 nan 0.000 0.458 236 S N 0.717 116.406 115.700 -0.019 0.000 2.507 236 S HA -0.106 4.364 4.470 0.000 0.000 0.235 236 S C 1.666 176.247 174.600 -0.033 0.000 0.988 236 S CA 0.669 58.851 58.200 -0.030 0.000 0.944 236 S CB -0.037 63.147 63.200 -0.028 0.000 0.762 236 S HN 0.505 nan 8.310 nan 0.000 0.526 237 Q N 0.397 120.186 119.800 -0.018 0.000 2.389 237 Q HA 0.275 4.615 4.340 0.000 0.000 0.204 237 Q C 0.025 176.019 176.000 -0.010 0.000 0.944 237 Q CA 0.114 55.910 55.803 -0.012 0.000 0.908 237 Q CB -0.184 28.555 28.738 0.001 0.000 1.002 237 Q HN 0.562 nan 8.270 nan 0.000 0.493 238 L N 1.937 123.153 121.223 -0.011 0.000 2.455 238 L HA -0.017 4.323 4.340 0.000 0.000 0.272 238 L C 0.769 177.600 176.870 -0.065 0.000 1.174 238 L CA -0.166 54.673 54.840 -0.002 0.000 0.869 238 L CB 0.461 42.526 42.059 0.012 0.000 1.130 238 L HN 0.088 nan 8.230 nan 0.000 0.474 239 D N 1.888 122.253 120.400 -0.058 0.000 2.259 239 D HA 0.007 4.647 4.640 0.000 0.000 0.216 239 D C -0.292 175.690 176.300 -0.530 0.000 0.961 239 D CA 1.168 55.016 54.000 -0.253 0.000 0.878 239 D CB 0.330 41.068 40.800 -0.102 0.000 1.009 239 D HN 0.379 nan 8.370 nan 0.000 0.490 240 W N 0.581 121.896 121.300 0.024 0.000 2.883 240 W HA 0.447 5.107 4.660 0.000 0.000 0.335 240 W C -0.905 175.631 176.519 0.028 0.000 1.083 240 W CA -0.925 56.427 57.345 0.012 0.000 1.233 240 W CB 1.370 30.826 29.460 -0.008 0.000 1.412 240 W HN -0.288 nan 8.180 nan 0.000 0.490 241 L N 3.797 125.178 121.223 0.264 0.000 2.282 241 L HA 0.707 5.047 4.340 0.000 0.000 0.288 241 L C -0.808 176.171 176.870 0.183 0.000 1.033 241 L CA -0.598 54.351 54.840 0.181 0.000 0.807 241 L CB 1.284 43.408 42.059 0.108 0.000 1.209 241 L HN 0.260 nan 8.230 nan 0.000 0.423 242 V N 7.531 127.536 119.914 0.152 0.000 2.235 242 V HA 0.414 4.534 4.120 0.000 0.000 0.266 242 V C -2.172 173.985 176.094 0.106 0.000 1.055 242 V CA -1.109 61.253 62.300 0.103 0.000 0.844 242 V CB 0.656 32.528 31.823 0.083 0.000 1.097 242 V HN 0.700 nan 8.190 nan 0.000 0.453 243 P HA 0.265 nan 4.420 nan 0.000 0.282 243 P C -0.452 176.912 177.300 0.107 0.000 1.259 243 P CA -0.466 62.696 63.100 0.103 0.000 0.826 243 P CB 0.955 32.694 31.700 0.063 0.000 1.064 244 H N 1.360 120.476 119.070 0.078 0.000 2.897 244 H HA 0.023 4.579 4.556 0.000 0.000 0.347 244 H C 0.212 175.563 175.328 0.037 0.000 1.068 244 H CA 0.700 56.793 56.048 0.076 0.000 1.426 244 H CB 0.387 30.218 29.762 0.115 0.000 1.410 244 H HN 0.158 nan 8.280 nan 0.000 0.597 245 Q N 4.763 124.226 119.800 -0.561 0.000 2.771 245 Q HA 0.259 4.599 4.340 0.000 0.000 0.239 245 Q C 0.239 176.061 176.000 -0.296 0.000 1.231 245 Q CA 0.134 55.750 55.803 -0.311 0.000 1.056 245 Q CB 1.302 29.903 28.738 -0.229 0.000 1.284 245 Q HN 0.790 nan 8.270 nan 0.000 0.558 246 A N 3.374 126.149 122.820 -0.075 0.000 1.859 246 A HA 0.060 4.381 4.320 0.000 0.000 0.212 246 A C 0.708 178.276 177.584 -0.027 0.000 1.238 246 A CA 1.327 53.382 52.037 0.029 0.000 0.613 246 A CB 0.170 19.264 19.000 0.158 0.000 0.904 246 A HN 0.740 nan 8.150 nan 0.000 0.457 247 N N -3.220 115.471 118.700 -0.015 0.000 2.745 247 N HA 0.310 5.050 4.740 0.000 0.000 0.256 247 N C 0.021 175.526 175.510 -0.008 0.000 1.268 247 N CA -0.638 52.409 53.050 -0.005 0.000 0.887 247 N CB 0.551 39.062 38.487 0.040 0.000 1.575 247 N HN -0.013 nan 8.380 nan 0.000 0.496 248 L N 0.559 121.774 121.223 -0.014 0.000 2.081 248 L HA -0.130 4.210 4.340 0.000 0.000 0.212 248 L C 2.354 179.219 176.870 -0.008 0.000 1.080 248 L CA 1.550 56.377 54.840 -0.022 0.000 0.754 248 L CB -0.299 41.742 42.059 -0.031 0.000 0.893 248 L HN 0.679 nan 8.230 nan 0.000 0.433 249 R N -0.391 120.133 120.500 0.039 0.000 2.092 249 R HA -0.137 4.203 4.340 0.000 0.000 0.231 249 R C 2.163 178.463 176.300 0.001 0.000 1.119 249 R CA 1.233 57.385 56.100 0.087 0.000 0.970 249 R CB -0.199 30.256 30.300 0.257 0.000 0.864 249 R HN 0.387 nan 8.270 nan 0.000 0.440 250 I N 0.532 121.032 120.570 -0.116 0.000 2.202 250 I HA -0.265 3.905 4.170 0.000 0.000 0.242 250 I C 2.273 178.289 176.117 -0.168 0.000 1.091 250 I CA 1.271 62.389 61.300 -0.304 0.000 1.368 250 I CB -0.306 37.445 38.000 -0.414 0.000 1.058 250 I HN 0.103 nan 8.210 nan 0.000 0.410 251 I N 0.545 121.057 120.570 -0.097 0.000 2.118 251 I HA -0.334 3.836 4.170 0.000 0.000 0.241 251 I C 2.674 178.761 176.117 -0.051 0.000 1.070 251 I CA 1.591 62.856 61.300 -0.057 0.000 1.327 251 I CB -0.441 37.537 38.000 -0.037 0.000 1.034 251 I HN 0.189 nan 8.210 nan 0.000 0.405 252 S N 0.760 116.433 115.700 -0.045 0.000 2.368 252 S HA -0.178 4.292 4.470 0.000 0.000 0.225 252 S C 2.269 176.842 174.600 -0.045 0.000 1.030 252 S CA 1.324 59.502 58.200 -0.036 0.000 0.999 252 S CB -0.471 62.713 63.200 -0.026 0.000 0.844 252 S HN 0.563 nan 8.310 nan 0.000 0.459 253 A N 1.559 124.341 122.820 -0.063 0.000 1.908 253 A HA -0.131 4.189 4.320 0.000 0.000 0.218 253 A C 2.350 179.884 177.584 -0.083 0.000 1.181 253 A CA 2.107 54.097 52.037 -0.077 0.000 0.627 253 A CB -1.392 17.539 19.000 -0.114 0.000 0.818 253 A HN 0.503 nan 8.150 nan 0.000 0.445 254 T N 0.420 114.918 114.554 -0.092 0.000 2.708 254 T HA -0.012 4.338 4.350 0.000 0.000 0.266 254 T C 2.251 176.927 174.700 -0.041 0.000 1.037 254 T CA 1.625 63.682 62.100 -0.072 0.000 1.146 254 T CB -0.563 68.266 68.868 -0.064 0.000 0.865 254 T HN 0.607 nan 8.240 nan 0.000 0.435 255 A N 1.557 124.358 122.820 -0.032 0.000 1.908 255 A HA -0.156 4.164 4.320 0.000 0.000 0.218 255 A C 2.271 179.839 177.584 -0.028 0.000 1.181 255 A CA 1.908 53.931 52.037 -0.022 0.000 0.627 255 A CB -0.553 18.435 19.000 -0.019 0.000 0.818 255 A HN 0.443 nan 8.150 nan 0.000 0.445 256 K N -0.794 119.587 120.400 -0.033 0.000 2.097 256 K HA -0.134 4.186 4.320 0.000 0.000 0.205 256 K C 2.099 178.681 176.600 -0.030 0.000 1.050 256 K CA 1.617 57.885 56.287 -0.031 0.000 0.938 256 K CB -0.089 32.391 32.500 -0.033 0.000 0.718 256 K HN 0.310 nan 8.250 nan 0.000 0.442 257 K N 0.590 120.969 120.400 -0.034 0.000 2.148 257 K HA -0.013 4.307 4.320 0.000 0.000 0.204 257 K C 1.567 178.155 176.600 -0.020 0.000 1.050 257 K CA 0.869 57.138 56.287 -0.030 0.000 0.942 257 K CB 0.122 32.598 32.500 -0.040 0.000 0.724 257 K HN 0.089 nan 8.250 nan 0.000 0.446 258 L N -0.964 120.247 121.223 -0.020 0.000 2.554 258 L HA 0.110 4.451 4.340 0.000 0.000 0.226 258 L C 0.993 177.851 176.870 -0.020 0.000 1.137 258 L CA 0.484 55.316 54.840 -0.014 0.000 0.863 258 L CB -0.083 41.971 42.059 -0.009 0.000 0.985 258 L HN 0.488 nan 8.230 nan 0.000 0.451 259 G N 0.384 109.170 108.800 -0.024 0.000 2.168 259 G HA2 -0.325 3.635 3.960 0.000 0.000 0.257 259 G HA3 -0.325 3.635 3.960 0.000 0.000 0.257 259 G C 0.227 175.105 174.900 -0.037 0.000 0.997 259 G CA 0.137 45.220 45.100 -0.028 0.000 0.708 259 G HN 0.282 nan 8.290 nan 0.000 0.520 260 M N 1.061 120.637 119.600 -0.039 0.000 2.264 260 M HA 0.451 4.931 4.480 0.000 0.000 0.352 260 M C 0.964 177.234 176.300 -0.051 0.000 1.173 260 M CA -0.343 54.925 55.300 -0.053 0.000 1.075 260 M CB 1.690 34.260 32.600 -0.050 0.000 1.621 260 M HN 0.198 nan 8.290 nan 0.000 0.457 261 S N 2.190 117.851 115.700 -0.066 0.000 2.572 261 S HA 0.096 4.566 4.470 0.000 0.000 0.279 261 S C 1.321 175.891 174.600 -0.050 0.000 1.341 261 S CA -0.497 57.668 58.200 -0.058 0.000 1.043 261 S CB 0.559 63.717 63.200 -0.071 0.000 0.887 261 S HN 0.741 nan 8.310 nan 0.000 0.516 262 M N 2.600 122.183 119.600 -0.030 0.000 2.446 262 M HA -0.057 4.423 4.480 0.000 0.000 0.263 262 M C 0.997 177.303 176.300 0.009 0.000 1.066 262 M CA 1.004 56.299 55.300 -0.008 0.000 1.087 262 M CB -1.382 31.213 32.600 -0.008 0.000 1.406 262 M HN 0.627 nan 8.290 nan 0.000 0.459 263 D N 0.293 120.682 120.400 -0.018 0.000 2.264 263 D HA -0.088 4.552 4.640 0.000 0.000 0.208 263 D C 0.846 177.103 176.300 -0.072 0.000 0.966 263 D CA 0.884 54.877 54.000 -0.012 0.000 0.864 263 D CB -0.347 40.423 40.800 -0.050 0.000 0.933 263 D HN 0.492 nan 8.370 nan 0.000 0.499 264 N N -0.567 118.040 118.700 -0.155 0.000 2.235 264 N HA 0.095 4.835 4.740 0.000 0.000 0.209 264 N C -0.799 174.725 175.510 0.024 0.000 1.122 264 N CA -0.093 52.740 53.050 -0.362 0.000 0.845 264 N CB 1.325 39.585 38.487 -0.378 0.000 1.004 264 N HN -0.137 nan 8.380 nan 0.000 0.499 265 V N 1.127 121.144 119.914 0.172 0.000 2.604 265 V HA 0.326 4.446 4.120 0.000 0.000 0.305 265 V C -0.067 176.159 176.094 0.219 0.000 1.043 265 V CA -0.968 61.449 62.300 0.194 0.000 0.888 265 V CB 2.236 34.105 31.823 0.077 0.000 0.995 265 V HN -0.209 nan 8.190 nan 0.000 0.429 266 V N 5.449 125.460 119.914 0.162 0.000 2.353 266 V HA 0.314 4.434 4.120 0.000 0.000 0.264 266 V C -0.036 176.045 176.094 -0.023 0.000 1.049 266 V CA -0.281 62.036 62.300 0.028 0.000 0.896 266 V CB 1.161 32.944 31.823 -0.067 0.000 1.025 266 V HN 0.605 nan 8.190 nan 0.000 0.475 267 V N 4.858 124.745 119.914 -0.045 0.000 2.384 267 V HA 0.459 4.579 4.120 0.000 0.000 0.287 267 V C 0.871 176.878 176.094 -0.145 0.000 1.020 267 V CA 0.155 62.408 62.300 -0.078 0.000 0.850 267 V CB 1.664 33.457 31.823 -0.050 0.000 0.987 267 V HN 0.975 nan 8.190 nan 0.000 0.436 268 T N 0.666 115.092 114.554 -0.215 0.000 3.016 268 T HA 0.084 4.434 4.350 0.000 0.000 0.271 268 T C 1.481 175.982 174.700 -0.332 0.000 0.968 268 T CA 0.343 62.206 62.100 -0.395 0.000 0.891 268 T CB -0.013 68.436 68.868 -0.698 0.000 1.149 268 T HN 0.468 nan 8.240 nan 0.000 0.524 269 L N 1.415 122.532 121.223 -0.177 0.000 2.191 269 L HA -0.002 4.338 4.340 0.000 0.000 0.212 269 L C 2.082 178.922 176.870 -0.050 0.000 1.103 269 L CA 2.114 56.896 54.840 -0.096 0.000 0.769 269 L CB -0.854 41.151 42.059 -0.089 0.000 0.908 269 L HN 0.190 nan 8.230 nan 0.000 0.438 270 D N 0.346 120.710 120.400 -0.061 0.000 2.218 270 D HA -0.244 4.396 4.640 0.000 0.000 0.204 270 D C 1.936 178.236 176.300 0.001 0.000 0.976 270 D CA 1.262 55.244 54.000 -0.030 0.000 0.853 270 D CB -0.165 40.612 40.800 -0.037 0.000 0.939 270 D HN 0.520 nan 8.370 nan 0.000 0.481 271 R N -1.200 119.308 120.500 0.014 0.000 2.250 271 R HA 0.208 4.548 4.340 0.000 0.000 0.194 271 R C 1.860 178.362 176.300 0.336 0.000 0.927 271 R CA 0.179 56.359 56.100 0.133 0.000 1.052 271 R CB 0.301 30.686 30.300 0.142 0.000 1.055 271 R HN 0.383 nan 8.270 nan 0.000 0.537 272 H N -0.786 118.313 119.070 0.048 0.000 2.729 272 H HA 0.241 4.797 4.556 0.000 0.000 0.263 272 H C 1.000 176.353 175.328 0.042 0.000 0.961 272 H CA -0.165 55.929 56.048 0.076 0.000 1.217 272 H CB 0.971 30.732 29.762 -0.002 0.000 1.447 272 H HN 0.279 nan 8.280 nan 0.000 0.496 273 G N 1.989 110.860 108.800 0.118 0.000 2.601 273 G HA2 -0.332 3.628 3.960 0.000 0.000 0.261 273 G HA3 -0.332 3.628 3.960 0.000 0.000 0.261 273 G C -0.218 174.678 174.900 -0.006 0.000 1.289 273 G CA -0.104 45.014 45.100 0.031 0.000 0.920 273 G HN 0.429 nan 8.290 nan 0.000 0.571 274 N N 1.081 119.742 118.700 -0.066 0.000 2.408 274 N HA 0.429 5.169 4.740 0.000 0.000 0.257 274 N C 1.246 176.828 175.510 0.120 0.000 1.064 274 N CA 0.624 53.633 53.050 -0.069 0.000 0.952 274 N CB 0.785 39.132 38.487 -0.234 0.000 1.093 274 N HN 0.979 nan 8.380 nan 0.000 0.490 275 T N 0.212 114.838 114.554 0.120 0.000 3.176 275 T HA 0.204 4.555 4.350 0.000 0.000 0.263 275 T C 0.852 175.696 174.700 0.240 0.000 1.021 275 T CA 0.090 62.297 62.100 0.178 0.000 0.905 275 T CB -0.238 68.685 68.868 0.092 0.000 1.057 275 T HN 0.455 nan 8.240 nan 0.000 0.558 276 S N 1.479 117.404 115.700 0.374 0.000 4.064 276 S HA -0.357 4.113 4.470 0.000 0.000 0.625 276 S C 1.864 176.684 174.600 0.367 0.000 2.010 276 S CA 1.521 59.978 58.200 0.428 0.000 4.186 276 S CB -1.708 61.667 63.200 0.293 0.000 0.211 276 S HN 1.542 nan 8.310 nan 0.000 0.605 277 A N 0.959 123.924 122.820 0.243 0.000 2.024 277 A HA 0.248 4.568 4.320 0.000 0.000 0.220 277 A C 2.469 180.171 177.584 0.198 0.000 1.164 277 A CA 2.645 54.821 52.037 0.233 0.000 0.643 277 A CB -1.260 17.855 19.000 0.192 0.000 0.806 277 A HN 1.723 nan 8.150 nan 0.000 0.451 278 A N -1.114 121.790 122.820 0.140 0.000 2.167 278 A HA 0.098 4.418 4.320 0.000 0.000 0.214 278 A C 2.254 179.840 177.584 0.003 0.000 1.151 278 A CA 1.511 53.577 52.037 0.049 0.000 0.735 278 A CB -0.608 18.420 19.000 0.047 0.000 0.802 278 A HN 0.496 nan 8.150 nan 0.000 0.467 279 S N -0.368 115.372 115.700 0.068 0.000 2.343 279 S HA -0.143 4.327 4.470 0.000 0.000 0.219 279 S C 1.944 176.519 174.600 -0.041 0.000 1.033 279 S CA 1.826 60.021 58.200 -0.009 0.000 1.014 279 S CB -0.469 62.618 63.200 -0.188 0.000 0.915 279 S HN 0.312 nan 8.310 nan 0.000 0.435 280 V N 4.061 123.980 119.914 0.009 0.000 2.255 280 V HA -0.105 4.015 4.120 0.000 0.000 0.247 280 V C -0.580 175.368 176.094 -0.243 0.000 1.051 280 V CA 2.175 64.452 62.300 -0.039 0.000 1.018 280 V CB -1.761 30.135 31.823 0.122 0.000 0.641 280 V HN 0.523 nan 8.190 nan 0.000 0.445 281 P HA -0.128 nan 4.420 nan 0.000 0.218 281 P C 1.750 178.878 177.300 -0.286 0.000 1.149 281 P CA 1.568 64.261 63.100 -0.678 0.000 0.817 281 P CB -0.233 30.838 31.700 -1.048 0.000 0.785 282 C N -0.050 119.142 119.300 -0.180 0.000 2.466 282 C HA 0.087 4.547 4.460 0.000 0.000 0.278 282 C C 3.161 178.125 174.990 -0.044 0.000 1.288 282 C CA 1.117 60.093 59.018 -0.071 0.000 1.722 282 C CB -1.637 26.102 27.740 -0.002 0.000 2.017 282 C HN 0.245 nan 8.230 nan 0.000 0.488 283 A N 0.376 123.154 122.820 -0.069 0.000 1.877 283 A HA -0.166 4.154 4.320 0.000 0.000 0.216 283 A C 2.046 179.551 177.584 -0.132 0.000 1.186 283 A CA 1.821 53.794 52.037 -0.106 0.000 0.620 283 A CB -0.773 18.167 19.000 -0.099 0.000 0.822 283 A HN 0.494 nan 8.150 nan 0.000 0.443 284 L N 0.354 121.501 121.223 -0.125 0.000 2.012 284 L HA -0.193 4.147 4.340 0.000 0.000 0.210 284 L C 1.989 178.761 176.870 -0.163 0.000 1.073 284 L CA 2.886 57.645 54.840 -0.136 0.000 0.748 284 L CB -0.716 41.306 42.059 -0.061 0.000 0.891 284 L HN 0.496 nan 8.230 nan 0.000 0.431 285 D N -0.786 119.537 120.400 -0.128 0.000 2.123 285 D HA -0.275 4.365 4.640 0.000 0.000 0.196 285 D C 2.130 178.353 176.300 -0.129 0.000 0.992 285 D CA 1.534 55.468 54.000 -0.110 0.000 0.833 285 D CB -0.080 40.670 40.800 -0.083 0.000 0.954 285 D HN 0.587 nan 8.370 nan 0.000 0.455 286 E N -0.625 119.499 120.200 -0.125 0.000 2.051 286 E HA -0.197 4.153 4.350 0.000 0.000 0.192 286 E C 1.902 178.385 176.600 -0.195 0.000 0.991 286 E CA 1.161 57.483 56.400 -0.130 0.000 0.799 286 E CB -0.201 29.432 29.700 -0.112 0.000 0.748 286 E HN 0.329 nan 8.360 nan 0.000 0.449 287 A N 0.246 122.903 122.820 -0.271 0.000 2.016 287 A HA -0.033 4.287 4.320 0.000 0.000 0.217 287 A C 2.278 179.610 177.584 -0.420 0.000 1.162 287 A CA 0.778 52.569 52.037 -0.409 0.000 0.662 287 A CB -0.178 18.476 19.000 -0.576 0.000 0.812 287 A HN 0.210 nan 8.150 nan 0.000 0.450 288 V N -0.008 119.695 119.914 -0.350 0.000 2.270 288 V HA -0.224 3.896 4.120 0.000 0.000 0.245 288 V C 2.593 178.566 176.094 -0.202 0.000 1.043 288 V CA 2.152 64.266 62.300 -0.310 0.000 1.014 288 V CB -0.715 30.952 31.823 -0.259 0.000 0.645 288 V HN 0.520 nan 8.190 nan 0.000 0.447 289 R N 0.815 121.220 120.500 -0.158 0.000 2.115 289 R HA -0.129 4.211 4.340 0.000 0.000 0.230 289 R C 1.771 178.010 176.300 -0.102 0.000 1.111 289 R CA 1.519 57.554 56.100 -0.108 0.000 0.976 289 R CB -0.352 29.897 30.300 -0.085 0.000 0.870 289 R HN 0.766 nan 8.270 nan 0.000 0.445 290 D N -1.056 119.267 120.400 -0.128 0.000 2.340 290 D HA 0.029 4.669 4.640 0.000 0.000 0.220 290 D C 0.984 177.218 176.300 -0.110 0.000 1.039 290 D CA 0.709 54.645 54.000 -0.107 0.000 0.866 290 D CB 0.216 40.953 40.800 -0.106 0.000 0.913 290 D HN 0.224 nan 8.370 nan 0.000 0.523 291 G N 0.750 109.468 108.800 -0.137 0.000 2.143 291 G HA2 -0.399 3.561 3.960 0.000 0.000 0.248 291 G HA3 -0.399 3.561 3.960 0.000 0.000 0.248 291 G C 1.138 175.964 174.900 -0.124 0.000 0.991 291 G CA 0.352 45.384 45.100 -0.113 0.000 0.689 291 G HN 0.419 nan 8.290 nan 0.000 0.522 292 R N -0.529 119.824 120.500 -0.245 0.000 2.066 292 R HA 0.134 4.474 4.340 0.000 0.000 0.232 292 R C 1.356 177.422 176.300 -0.389 0.000 1.131 292 R CA 1.088 56.983 56.100 -0.341 0.000 0.955 292 R CB -0.062 29.766 30.300 -0.788 0.000 0.851 292 R HN 0.527 nan 8.270 nan 0.000 0.432 293 I N 2.345 122.560 120.570 -0.593 0.000 2.363 293 I HA 0.040 4.210 4.170 0.000 0.000 0.292 293 I C -0.232 175.786 176.117 -0.165 0.000 1.075 293 I CA 0.161 61.189 61.300 -0.453 0.000 1.333 293 I CB 0.940 38.516 38.000 -0.706 0.000 1.415 293 I HN -0.004 nan 8.210 nan 0.000 0.502 294 K N 7.227 127.651 120.400 0.039 0.000 2.185 294 K HA 0.513 4.833 4.320 0.000 0.000 0.240 294 K C -2.481 174.182 176.600 0.106 0.000 0.983 294 K CA -1.699 54.627 56.287 0.066 0.000 0.873 294 K CB 0.614 33.176 32.500 0.105 0.000 1.118 294 K HN 0.196 nan 8.250 nan 0.000 0.441 295 P HA -0.023 nan 4.420 nan 0.000 0.262 295 P C 0.400 177.770 177.300 0.117 0.000 1.182 295 P CA 0.966 64.136 63.100 0.117 0.000 0.761 295 P CB 0.466 32.214 31.700 0.080 0.000 0.795 296 G N 1.512 110.390 108.800 0.131 0.000 2.195 296 G HA2 -0.229 3.731 3.960 0.000 0.000 0.246 296 G HA3 -0.229 3.731 3.960 0.000 0.000 0.246 296 G C 0.115 175.089 174.900 0.122 0.000 0.984 296 G CA -0.376 44.784 45.100 0.100 0.000 0.633 296 G HN 0.571 nan 8.290 nan 0.000 0.525 297 Q N -0.177 119.732 119.800 0.182 0.000 2.299 297 Q HA 0.615 4.956 4.340 0.000 0.000 0.246 297 Q C 0.184 176.328 176.000 0.240 0.000 0.935 297 Q CA -0.289 55.638 55.803 0.206 0.000 0.887 297 Q CB 1.428 30.337 28.738 0.284 0.000 1.223 297 Q HN 0.378 nan 8.270 nan 0.000 0.439 298 L N 2.665 123.999 121.223 0.185 0.000 2.265 298 L HA 0.336 4.677 4.340 0.000 0.000 0.288 298 L C -0.868 176.145 176.870 0.237 0.000 1.058 298 L CA -0.593 54.354 54.840 0.178 0.000 0.809 298 L CB 1.063 43.183 42.059 0.102 0.000 1.179 298 L HN 0.328 nan 8.230 nan 0.000 0.429 299 V N 5.081 125.172 119.914 0.295 0.000 2.540 299 V HA 0.384 4.504 4.120 0.000 0.000 0.302 299 V C -0.445 175.801 176.094 0.253 0.000 1.035 299 V CA -0.667 61.828 62.300 0.326 0.000 0.873 299 V CB 2.154 34.237 31.823 0.433 0.000 0.992 299 V HN 0.423 nan 8.190 nan 0.000 0.428 300 L N 6.609 127.961 121.223 0.215 0.000 2.305 300 L HA 0.651 4.991 4.340 0.000 0.000 0.284 300 L C -0.691 176.292 176.870 0.189 0.000 1.013 300 L CA 0.089 55.037 54.840 0.181 0.000 0.819 300 L CB 1.160 43.302 42.059 0.138 0.000 1.227 300 L HN 0.536 nan 8.230 nan 0.000 0.417 301 L N 4.599 125.943 121.223 0.202 0.000 2.334 301 L HA 0.770 5.110 4.340 0.000 0.000 0.275 301 L C -0.619 176.375 176.870 0.207 0.000 1.036 301 L CA -0.725 54.242 54.840 0.212 0.000 0.807 301 L CB 1.647 43.862 42.059 0.260 0.000 1.231 301 L HN 0.714 nan 8.230 nan 0.000 0.438 302 E N 1.323 121.651 120.200 0.212 0.000 2.390 302 E HA 0.864 5.214 4.350 0.000 0.000 0.280 302 E C -1.570 175.182 176.600 0.254 0.000 0.992 302 E CA -0.952 55.583 56.400 0.224 0.000 0.790 302 E CB 2.079 31.892 29.700 0.188 0.000 1.248 302 E HN 0.706 nan 8.360 nan 0.000 0.447 303 A N 1.363 124.348 122.820 0.275 0.000 2.589 303 A HA 0.764 5.084 4.320 0.000 0.000 0.296 303 A C -2.043 175.700 177.584 0.264 0.000 1.062 303 A CA -0.795 51.392 52.037 0.250 0.000 0.686 303 A CB 1.177 20.309 19.000 0.221 0.000 1.282 303 A HN 0.618 nan 8.150 nan 0.000 0.404 304 F N 0.867 120.788 119.950 -0.048 0.000 2.565 304 F HA 0.784 5.311 4.527 0.000 0.000 0.313 304 F C 0.319 176.008 175.800 -0.186 0.000 1.091 304 F CA 0.695 58.661 58.000 -0.057 0.000 0.915 304 F CB 2.256 41.149 39.000 -0.178 0.000 1.208 304 F HN 1.161 nan 8.300 nan 0.000 0.453 305 G N 1.966 110.422 108.800 -0.573 0.000 2.554 305 G HA2 0.450 4.410 3.960 0.000 0.000 0.306 305 G HA3 0.450 4.410 3.960 0.000 0.000 0.306 305 G C -0.704 174.049 174.900 -0.246 0.000 1.320 305 G CA -0.296 44.629 45.100 -0.291 0.000 0.800 305 G HN 0.973 nan 8.290 nan 0.000 0.481 306 G N -1.559 107.247 108.800 0.010 0.000 2.562 306 G HA2 0.467 4.427 3.960 0.000 0.000 0.233 306 G HA3 0.467 4.427 3.960 0.000 0.000 0.233 306 G C 1.402 176.392 174.900 0.151 0.000 1.266 306 G CA 1.471 46.668 45.100 0.163 0.000 0.852 306 G HN 2.270 nan 8.290 nan 0.000 0.581 307 G N 0.244 109.190 108.800 0.243 0.000 2.304 307 G HA2 -0.119 3.841 3.960 0.000 0.000 0.252 307 G HA3 -0.119 3.841 3.960 0.000 0.000 0.252 307 G C 0.584 175.701 174.900 0.362 0.000 1.014 307 G CA 0.460 45.674 45.100 0.190 0.000 0.619 307 G HN 1.780 nan 8.290 nan 0.000 0.525 308 F N 0.538 120.511 119.950 0.038 0.000 2.267 308 F HA -0.073 4.454 4.527 0.000 0.000 0.352 308 F C 0.859 176.716 175.800 0.095 0.000 1.111 308 F CA 0.880 58.896 58.000 0.027 0.000 1.207 308 F CB -2.205 36.960 39.000 0.274 0.000 1.743 308 F HN 1.071 nan 8.300 nan 0.000 0.776 309 T N 0.067 114.631 114.554 0.016 0.000 2.876 309 T HA 0.860 5.210 4.350 0.000 0.000 0.289 309 T C -0.764 173.996 174.700 0.100 0.000 1.014 309 T CA -0.755 61.343 62.100 -0.004 0.000 0.986 309 T CB 2.853 71.604 68.868 -0.195 0.000 1.021 309 T HN 0.850 nan 8.240 nan 0.000 0.458 310 W N 0.119 121.469 121.300 0.083 0.000 3.167 310 W HA 0.832 5.492 4.660 0.000 0.000 0.324 310 W C -0.695 175.971 176.519 0.245 0.000 1.230 310 W CA -1.271 56.148 57.345 0.123 0.000 1.184 310 W CB 1.093 30.662 29.460 0.183 0.000 1.414 310 W HN 1.038 nan 8.180 nan 0.000 0.551 311 G N 0.688 109.707 108.800 0.364 0.000 2.677 311 G HA2 0.702 4.662 3.960 0.000 0.000 0.291 311 G HA3 0.702 4.662 3.960 0.000 0.000 0.291 311 G C -1.436 173.604 174.900 0.233 0.000 1.435 311 G CA -0.520 44.685 45.100 0.176 0.000 0.826 311 G HN 1.256 nan 8.290 nan 0.000 0.491 312 S N -1.505 114.305 115.700 0.184 0.000 2.607 312 S HA 0.916 5.387 4.470 0.000 0.000 0.273 312 S C -0.744 173.964 174.600 0.180 0.000 1.148 312 S CA -0.183 58.141 58.200 0.208 0.000 0.833 312 S CB 1.889 65.223 63.200 0.223 0.000 1.130 312 S HN 2.336 nan 8.310 nan 0.000 0.470 313 A N 0.945 123.875 122.820 0.182 0.000 2.427 313 A HA 0.738 5.058 4.320 0.000 0.000 0.298 313 A C -1.528 176.155 177.584 0.165 0.000 1.036 313 A CA -0.596 51.532 52.037 0.151 0.000 0.701 313 A CB 1.411 20.482 19.000 0.118 0.000 1.250 313 A HN 1.148 nan 8.150 nan 0.000 0.412 314 L N 3.345 124.657 121.223 0.150 0.000 2.265 314 L HA 0.710 5.050 4.340 0.000 0.000 0.289 314 L C -0.964 175.958 176.870 0.088 0.000 1.033 314 L CA -0.133 54.786 54.840 0.132 0.000 0.814 314 L CB 1.371 43.507 42.059 0.129 0.000 1.203 314 L HN 0.450 nan 8.230 nan 0.000 0.423 315 V N 5.342 125.315 119.914 0.099 0.000 2.540 315 V HA 0.546 4.666 4.120 0.000 0.000 0.302 315 V C -0.204 175.905 176.094 0.025 0.000 1.035 315 V CA -0.821 61.475 62.300 -0.005 0.000 0.873 315 V CB 1.754 33.529 31.823 -0.080 0.000 0.992 315 V HN 0.744 nan 8.190 nan 0.000 0.428 316 R N 3.198 123.654 120.500 -0.073 0.000 2.229 316 R HA 0.600 4.940 4.340 0.000 0.000 0.328 316 R C -1.227 175.017 176.300 -0.094 0.000 1.009 316 R CA -0.206 55.891 56.100 -0.005 0.000 0.864 316 R CB 0.624 30.908 30.300 -0.027 0.000 1.085 316 R HN 0.533 nan 8.270 nan 0.000 0.453 317 F N 0.000 119.980 119.950 0.050 0.000 2.286 317 F HA 0.000 4.527 4.527 0.000 0.000 0.279 317 F CA 0.000 58.027 58.000 0.044 0.000 1.383 317 F CB 0.000 39.030 39.000 0.049 0.000 1.145 317 F HN 0.000 nan 8.300 nan 0.000 0.574