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 1c7n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIYDFTTKIS RKNLGSLKWD LMYSQNPEVG NEVVPLSVAD MEFKNPPELI DATA SEQUENCE EGLKKYLDET VLGYTGPTEE YKKTVKKWMK DRHQWDIQTD WIINTAGVVP DATA SEQUENCE AVFNAVREFT KPGDGVIIIT PVYYPFFMAI KNQERKIIEC ELLEKDGYYT DATA SEQUENCE IDFQKLEKLS KDKNNKALLF CSPHNPVGRV WKKDELQKIK DIVLKSDLML DATA SEQUENCE WSDEIHFDLI MPGYEHTVFQ SIDEQLADKT ITFTAPSKTF NIAGMGMSNI DATA SEQUENCE IIKNPDIRER FTKSRDATSG MPFTTLGYKA CEICYKECGK WLDGCIKVID DATA SEQUENCE KNQRIVKDFF EVNHPEIKAP LIEGTYLQWI DFRALKMDHK AMEEFMIHKA DATA SEQUENCE QIFFDEGYIF GDGGIGFERI NLAAPSSVIQ ESLERLNKAL KDLK 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 0.000 175.944 176.300 -0.594 0.000 1.140 1 M CA 0.000 55.127 55.300 -0.288 0.000 0.988 1 M CB 0.000 32.470 32.600 -0.217 0.000 1.302 2 I N 4.344 124.641 120.570 -0.455 0.000 2.359 2 I HA 0.407 4.578 4.170 0.002 0.000 0.294 2 I C -1.174 174.695 176.117 -0.414 0.000 0.987 2 I CA -0.664 60.398 61.300 -0.397 0.000 1.225 2 I CB 1.205 39.110 38.000 -0.159 0.000 1.366 2 I HN 0.634 nan 8.210 nan 0.000 0.466 3 Y N 3.116 123.449 120.300 0.054 0.000 2.457 3 Y HA 0.368 4.920 4.550 0.003 0.000 0.333 3 Y C -0.008 175.805 175.900 -0.145 0.000 1.119 3 Y CA -0.867 57.220 58.100 -0.022 0.000 1.143 3 Y CB 1.434 39.926 38.460 0.053 0.000 1.230 3 Y HN 0.414 nan 8.280 nan 0.000 0.469 4 D N 1.777 122.074 120.400 -0.171 0.000 2.471 4 D HA 0.262 4.903 4.640 0.002 0.000 0.245 4 D C -1.098 174.925 176.300 -0.462 0.000 1.116 4 D CA -0.423 53.466 54.000 -0.185 0.000 0.853 4 D CB 0.419 41.188 40.800 -0.052 0.000 1.123 4 D HN 0.455 nan 8.370 nan 0.000 0.540 5 F N 1.554 121.466 119.950 -0.064 0.000 2.735 5 F HA 0.125 4.654 4.527 0.002 0.000 0.308 5 F C 1.879 177.723 175.800 0.074 0.000 1.112 5 F CA -0.139 57.714 58.000 -0.246 0.000 1.235 5 F CB 0.996 39.650 39.000 -0.576 0.000 1.027 5 F HN 0.340 nan 8.300 nan 0.000 0.528 6 T N -4.982 109.701 114.554 0.215 0.000 2.964 6 T HA 0.091 4.442 4.350 0.002 0.000 0.249 6 T C 0.918 175.720 174.700 0.170 0.000 1.000 6 T CA 0.162 62.379 62.100 0.195 0.000 0.992 6 T CB -0.279 68.670 68.868 0.135 0.000 1.087 6 T HN -0.109 nan 8.240 nan 0.000 0.489 7 T N 3.323 117.966 114.554 0.148 0.000 2.853 7 T HA 0.193 4.545 4.350 0.002 0.000 0.298 7 T C -0.105 174.683 174.700 0.146 0.000 0.978 7 T CA -0.047 62.126 62.100 0.122 0.000 1.152 7 T CB 0.694 69.618 68.868 0.092 0.000 0.914 7 T HN 0.308 nan 8.240 nan 0.000 0.539 8 K N 5.310 125.782 120.400 0.120 0.000 2.292 8 K HA 0.295 4.617 4.320 0.002 0.000 0.290 8 K C 0.379 177.044 176.600 0.107 0.000 1.083 8 K CA -0.480 55.881 56.287 0.123 0.000 0.918 8 K CB 0.028 32.592 32.500 0.107 0.000 1.089 8 K HN 0.649 nan 8.250 nan 0.000 0.473 9 I N -0.228 120.409 120.570 0.112 0.000 2.918 9 I HA 0.447 4.619 4.170 0.002 0.000 0.316 9 I C -0.316 175.823 176.117 0.036 0.000 1.001 9 I CA -0.709 60.623 61.300 0.054 0.000 1.142 9 I CB 1.900 39.917 38.000 0.029 0.000 1.356 9 I HN 0.394 nan 8.210 nan 0.000 0.524 10 S N 2.025 117.655 115.700 -0.118 0.000 2.521 10 S HA 0.526 4.998 4.470 0.002 0.000 0.295 10 S C -0.064 174.101 174.600 -0.724 0.000 1.098 10 S CA -0.822 57.168 58.200 -0.350 0.000 0.999 10 S CB 1.449 64.578 63.200 -0.119 0.000 1.034 10 S HN 0.792 nan 8.310 nan 0.000 0.483 11 R N 2.235 121.732 120.500 -1.672 0.000 2.662 11 R HA 0.202 4.544 4.340 0.002 0.000 0.396 11 R C -0.081 175.697 176.300 -0.871 0.000 1.096 11 R CA -0.287 55.045 56.100 -1.279 0.000 1.081 11 R CB 0.524 29.967 30.300 -1.428 0.000 1.382 11 R HN 0.542 nan 8.270 nan 0.000 0.580 12 K N 1.642 121.734 120.400 -0.514 0.000 2.382 12 K HA -0.021 4.301 4.320 0.002 0.000 0.275 12 K C -0.029 176.519 176.600 -0.086 0.000 1.009 12 K CA 0.061 56.370 56.287 0.037 0.000 0.970 12 K CB 0.399 32.982 32.500 0.138 0.000 0.934 12 K HN 0.107 nan 8.250 nan 0.000 0.479 13 N N 2.549 121.216 118.700 -0.055 0.000 2.714 13 N HA -0.209 4.532 4.740 0.002 0.000 0.252 13 N C -0.637 174.829 175.510 -0.074 0.000 1.014 13 N CA 0.608 53.613 53.050 -0.075 0.000 0.735 13 N CB -0.525 37.900 38.487 -0.102 0.000 0.924 13 N HN 0.429 nan 8.380 nan 0.000 0.540 14 L N -1.146 120.032 121.223 -0.076 0.000 3.184 14 L HA 0.318 4.659 4.340 0.002 0.000 0.283 14 L C 1.589 178.428 176.870 -0.052 0.000 1.218 14 L CA 0.959 55.747 54.840 -0.087 0.000 1.028 14 L CB 0.135 42.103 42.059 -0.151 0.000 1.400 14 L HN 0.426 nan 8.230 nan 0.000 0.591 15 G N -0.604 108.186 108.800 -0.018 0.000 2.159 15 G HA2 -0.290 3.672 3.960 0.002 0.000 0.256 15 G HA3 -0.290 3.672 3.960 0.002 0.000 0.256 15 G C 0.574 175.490 174.900 0.027 0.000 0.977 15 G CA 0.473 45.575 45.100 0.005 0.000 0.652 15 G HN 0.397 nan 8.290 nan 0.000 0.531 16 S N 0.769 116.489 115.700 0.034 0.000 2.465 16 S HA 0.429 4.900 4.470 0.002 0.000 0.280 16 S C 1.959 176.645 174.600 0.143 0.000 1.232 16 S CA -0.487 57.762 58.200 0.083 0.000 1.066 16 S CB 0.194 63.438 63.200 0.073 0.000 0.929 16 S HN 0.279 nan 8.310 nan 0.000 0.494 17 L N 5.438 126.731 121.223 0.116 0.000 2.083 17 L HA -0.067 4.275 4.340 0.002 0.000 0.209 17 L C 2.391 179.335 176.870 0.123 0.000 1.083 17 L CA 1.801 56.705 54.840 0.106 0.000 0.752 17 L CB -1.441 40.670 42.059 0.086 0.000 0.899 17 L HN 0.753 nan 8.230 nan 0.000 0.433 18 K N -0.989 119.508 120.400 0.162 0.000 2.025 18 K HA -0.218 4.103 4.320 0.002 0.000 0.207 18 K C 2.179 178.820 176.600 0.070 0.000 1.049 18 K CA 1.567 57.931 56.287 0.129 0.000 0.933 18 K CB -0.184 32.424 32.500 0.180 0.000 0.714 18 K HN 0.139 nan 8.250 nan 0.000 0.438 19 W N 1.825 123.095 121.300 -0.050 0.000 2.418 19 W HA -0.069 4.593 4.660 0.003 0.000 0.292 19 W C 1.805 178.320 176.519 -0.006 0.000 1.213 19 W CA 0.806 58.098 57.345 -0.087 0.000 1.283 19 W CB -0.308 29.171 29.460 0.033 0.000 1.119 19 W HN 0.188 nan 8.180 nan 0.000 0.542 20 D N -0.191 120.383 120.400 0.291 0.000 2.178 20 D HA -0.146 4.495 4.640 0.002 0.000 0.201 20 D C 2.116 178.483 176.300 0.112 0.000 0.980 20 D CA 1.043 55.186 54.000 0.238 0.000 0.842 20 D CB -0.703 40.188 40.800 0.151 0.000 0.948 20 D HN 0.074 nan 8.370 nan 0.000 0.472 21 L N 0.480 121.722 121.223 0.032 0.000 2.046 21 L HA -0.064 4.278 4.340 0.002 0.000 0.208 21 L C 2.163 178.952 176.870 -0.135 0.000 1.077 21 L CA 1.456 56.281 54.840 -0.025 0.000 0.747 21 L CB -0.571 41.477 42.059 -0.018 0.000 0.896 21 L HN -0.002 nan 8.230 nan 0.000 0.432 22 M N -1.743 117.643 119.600 -0.356 0.000 2.067 22 M HA -0.277 4.205 4.480 0.002 0.000 0.260 22 M C 2.250 178.193 176.300 -0.595 0.000 1.069 22 M CA 2.061 56.874 55.300 -0.812 0.000 1.117 22 M CB -0.408 31.362 32.600 -1.383 0.000 1.334 22 M HN 0.296 nan 8.290 nan 0.000 0.407 23 Y N -0.413 119.735 120.300 -0.254 0.000 2.274 23 Y HA -0.203 4.349 4.550 0.003 0.000 0.290 23 Y C 3.009 178.872 175.900 -0.062 0.000 1.145 23 Y CA 1.562 59.585 58.100 -0.130 0.000 1.203 23 Y CB -0.531 37.895 38.460 -0.055 0.000 0.984 23 Y HN 0.403 nan 8.280 nan 0.000 0.533 24 S N -0.244 115.506 115.700 0.084 0.000 2.387 24 S HA -0.202 4.270 4.470 0.002 0.000 0.226 24 S C 1.862 176.496 174.600 0.057 0.000 1.026 24 S CA 1.297 59.538 58.200 0.068 0.000 0.972 24 S CB -0.139 63.093 63.200 0.052 0.000 0.814 24 S HN 0.523 nan 8.310 nan 0.000 0.477 25 Q N 0.139 119.959 119.800 0.033 0.000 2.137 25 Q HA 0.122 4.463 4.340 0.002 0.000 0.198 25 Q C 0.219 176.265 176.000 0.075 0.000 0.960 25 Q CA 0.683 56.530 55.803 0.073 0.000 0.847 25 Q CB 0.146 28.954 28.738 0.117 0.000 0.915 25 Q HN 0.343 nan 8.270 nan 0.000 0.448 26 N N -0.650 118.081 118.700 0.051 0.000 2.675 26 N HA 0.163 4.904 4.740 0.002 0.000 0.254 26 N C -2.539 173.017 175.510 0.077 0.000 1.224 26 N CA -1.708 51.370 53.050 0.046 0.000 0.777 26 N CB 1.330 39.823 38.487 0.010 0.000 1.256 26 N HN -0.208 nan 8.380 nan 0.000 0.531 27 P HA -0.047 nan 4.420 nan 0.000 0.221 27 P C 0.266 177.639 177.300 0.121 0.000 1.145 27 P CA 1.108 64.283 63.100 0.125 0.000 0.795 27 P CB 0.526 32.282 31.700 0.094 0.000 0.775 28 E N -1.254 119.007 120.200 0.102 0.000 2.479 28 E HA 0.039 4.390 4.350 0.002 0.000 0.193 28 E C 0.344 176.990 176.600 0.077 0.000 1.049 28 E CA -0.220 56.231 56.400 0.086 0.000 0.870 28 E CB -0.653 29.095 29.700 0.080 0.000 0.944 28 E HN 0.007 nan 8.360 nan 0.000 0.492 29 V N 1.053 121.013 119.914 0.078 0.000 2.720 29 V HA 0.141 4.263 4.120 0.002 0.000 0.307 29 V C 0.916 177.046 176.094 0.060 0.000 1.071 29 V CA 0.481 62.806 62.300 0.041 0.000 1.199 29 V CB 0.404 32.175 31.823 -0.088 0.000 0.900 29 V HN 0.312 nan 8.190 nan 0.000 0.494 30 G N 4.651 113.470 108.800 0.033 0.000 2.614 30 G HA2 0.029 3.990 3.960 0.002 0.000 0.239 30 G HA3 0.029 3.990 3.960 0.002 0.000 0.239 30 G C 0.546 175.488 174.900 0.069 0.000 1.240 30 G CA 0.062 45.189 45.100 0.044 0.000 0.842 30 G HN 0.917 nan 8.290 nan 0.000 0.584 31 N N 0.090 118.844 118.700 0.089 0.000 2.459 31 N HA -0.064 4.677 4.740 0.002 0.000 0.181 31 N C 1.983 177.562 175.510 0.115 0.000 1.046 31 N CA 1.062 54.189 53.050 0.129 0.000 0.904 31 N CB 0.200 38.750 38.487 0.104 0.000 0.964 31 N HN 0.730 nan 8.380 nan 0.000 0.444 32 E N 0.635 120.875 120.200 0.066 0.000 2.442 32 E HA -0.007 4.345 4.350 0.002 0.000 0.195 32 E C -0.091 176.520 176.600 0.017 0.000 1.030 32 E CA 0.105 56.537 56.400 0.053 0.000 0.869 32 E CB -0.146 29.574 29.700 0.033 0.000 0.857 32 E HN -0.012 nan 8.360 nan 0.000 0.505 33 V N 1.819 121.714 119.914 -0.031 0.000 2.637 33 V HA 0.117 4.239 4.120 0.002 0.000 0.296 33 V C 0.209 176.131 176.094 -0.287 0.000 1.046 33 V CA -0.368 61.854 62.300 -0.129 0.000 1.066 33 V CB 1.512 33.252 31.823 -0.140 0.000 0.968 33 V HN 0.023 nan 8.190 nan 0.000 0.483 34 V N 6.913 126.642 119.914 -0.309 0.000 2.531 34 V HA 0.407 4.529 4.120 0.002 0.000 0.301 34 V C -2.178 173.626 176.094 -0.483 0.000 1.034 34 V CA -1.619 60.388 62.300 -0.488 0.000 0.865 34 V CB 2.242 33.981 31.823 -0.139 0.000 0.995 34 V HN 0.791 nan 8.190 nan 0.000 0.424 35 P HA 0.265 nan 4.420 nan 0.000 0.275 35 P C -0.503 176.677 177.300 -0.200 0.000 1.227 35 P CA -0.052 62.763 63.100 -0.474 0.000 0.781 35 P CB 1.199 32.469 31.700 -0.717 0.000 0.906 36 L N 1.883 123.081 121.223 -0.042 0.000 3.168 36 L HA 0.125 4.466 4.340 0.002 0.000 0.277 36 L C 1.517 178.505 176.870 0.197 0.000 1.308 36 L CA -0.109 54.780 54.840 0.082 0.000 0.976 36 L CB 0.089 42.226 42.059 0.130 0.000 1.383 36 L HN 0.404 nan 8.230 nan 0.000 0.572 37 S N -1.601 114.188 115.700 0.149 0.000 2.836 37 S HA 0.204 4.675 4.470 0.002 0.000 0.164 37 S C 0.788 175.526 174.600 0.230 0.000 0.714 37 S CA -0.243 58.082 58.200 0.208 0.000 0.906 37 S CB -0.059 63.231 63.200 0.149 0.000 0.702 37 S HN -0.042 nan 8.310 nan 0.000 0.571 38 V N 3.000 123.029 119.914 0.191 0.000 2.752 38 V HA 0.268 4.389 4.120 0.002 0.000 0.306 38 V C 1.003 177.245 176.094 0.246 0.000 1.099 38 V CA 0.304 62.734 62.300 0.217 0.000 1.240 38 V CB 0.023 31.952 31.823 0.176 0.000 0.887 38 V HN 0.773 nan 8.190 nan 0.000 0.499 39 A N 4.648 127.625 122.820 0.261 0.000 3.048 39 A HA 0.414 4.736 4.320 0.002 0.000 0.264 39 A C 0.201 177.983 177.584 0.329 0.000 1.796 39 A CA -0.190 52.029 52.037 0.303 0.000 1.445 39 A CB -0.909 18.195 19.000 0.174 0.000 1.074 39 A HN 0.961 nan 8.150 nan 0.000 0.621 40 D N 0.052 120.642 120.400 0.317 0.000 2.661 40 D HA 0.478 5.119 4.640 0.002 0.000 0.228 40 D C -0.386 176.016 176.300 0.170 0.000 1.183 40 D CA -0.702 53.453 54.000 0.257 0.000 0.844 40 D CB 0.543 41.452 40.800 0.181 0.000 1.555 40 D HN 0.187 nan 8.370 nan 0.000 0.453 41 M N 0.619 120.280 119.600 0.102 0.000 2.250 41 M HA 0.213 4.695 4.480 0.002 0.000 0.344 41 M C 0.450 176.718 176.300 -0.053 0.000 1.150 41 M CA -0.364 54.898 55.300 -0.063 0.000 1.147 41 M CB 0.930 33.564 32.600 0.057 0.000 1.498 41 M HN 0.268 nan 8.290 nan 0.000 0.461 42 E N 2.469 122.501 120.200 -0.279 0.000 2.336 42 E HA 0.301 4.652 4.350 0.002 0.000 0.214 42 E C -1.154 175.347 176.600 -0.165 0.000 1.144 42 E CA 0.120 56.425 56.400 -0.158 0.000 1.294 42 E CB -0.307 29.312 29.700 -0.134 0.000 1.263 42 E HN 0.442 nan 8.360 nan 0.000 0.439 43 F N 0.325 120.368 119.950 0.155 0.000 2.563 43 F HA 0.361 4.890 4.527 0.003 0.000 0.316 43 F C 1.020 176.901 175.800 0.135 0.000 1.076 43 F CA -1.397 56.710 58.000 0.177 0.000 0.921 43 F CB 1.513 40.703 39.000 0.318 0.000 1.209 43 F HN -0.392 nan 8.300 nan 0.000 0.462 44 K N 1.750 122.325 120.400 0.291 0.000 2.219 44 K HA 0.153 4.474 4.320 0.002 0.000 0.258 44 K C -0.091 176.578 176.600 0.115 0.000 1.008 44 K CA -0.203 56.166 56.287 0.137 0.000 0.928 44 K CB 0.399 32.939 32.500 0.068 0.000 0.983 44 K HN 0.593 nan 8.250 nan 0.000 0.484 45 N N 1.799 120.487 118.700 -0.018 0.000 2.326 45 N HA 0.105 4.847 4.740 0.002 0.000 0.239 45 N C -2.327 172.924 175.510 -0.432 0.000 1.301 45 N CA -0.924 51.997 53.050 -0.214 0.000 0.909 45 N CB -0.159 38.223 38.487 -0.176 0.000 1.156 45 N HN 0.175 nan 8.380 nan 0.000 0.462 46 P HA 0.059 nan 4.420 nan 0.000 0.265 46 P C -1.800 175.317 177.300 -0.304 0.000 1.193 46 P CA -0.663 61.877 63.100 -0.933 0.000 0.765 46 P CB 0.173 31.292 31.700 -0.970 0.000 0.823 47 P HA -0.204 nan 4.420 nan 0.000 0.215 47 P C 1.118 178.413 177.300 -0.009 0.000 1.153 47 P CA 1.536 64.643 63.100 0.012 0.000 0.853 47 P CB 0.034 31.799 31.700 0.109 0.000 0.788 48 E N -0.829 119.381 120.200 0.018 0.000 2.085 48 E HA -0.176 4.175 4.350 0.002 0.000 0.194 48 E C 1.845 178.401 176.600 -0.072 0.000 0.994 48 E CA 0.825 57.223 56.400 -0.004 0.000 0.801 48 E CB -1.121 28.597 29.700 0.030 0.000 0.743 48 E HN 0.123 nan 8.360 nan 0.000 0.453 49 L N 0.483 121.620 121.223 -0.143 0.000 1.994 49 L HA -0.151 4.190 4.340 0.002 0.000 0.208 49 L C 1.870 178.671 176.870 -0.115 0.000 1.071 49 L CA 1.596 56.332 54.840 -0.173 0.000 0.745 49 L CB -0.418 41.489 42.059 -0.254 0.000 0.892 49 L HN 0.121 nan 8.230 nan 0.000 0.431 50 I N -0.012 120.496 120.570 -0.103 0.000 2.127 50 I HA -0.280 3.891 4.170 0.002 0.000 0.241 50 I C 2.528 178.623 176.117 -0.037 0.000 1.075 50 I CA 1.577 62.839 61.300 -0.065 0.000 1.334 50 I CB -1.357 36.608 38.000 -0.057 0.000 1.040 50 I HN 0.437 nan 8.210 nan 0.000 0.405 51 E N 0.603 120.785 120.200 -0.030 0.000 2.110 51 E HA -0.147 4.204 4.350 0.002 0.000 0.193 51 E C 2.298 178.895 176.600 -0.005 0.000 0.988 51 E CA 1.148 57.541 56.400 -0.011 0.000 0.804 51 E CB -0.344 29.353 29.700 -0.004 0.000 0.745 51 E HN 0.589 nan 8.360 nan 0.000 0.458 52 G N 1.313 110.100 108.800 -0.022 0.000 2.402 52 G HA2 -0.209 3.753 3.960 0.002 0.000 0.216 52 G HA3 -0.209 3.753 3.960 0.002 0.000 0.216 52 G C 1.592 176.498 174.900 0.009 0.000 1.162 52 G CA 0.326 45.414 45.100 -0.019 0.000 0.777 52 G HN 0.074 nan 8.290 nan 0.000 0.539 53 L N -0.206 121.016 121.223 -0.002 0.000 2.093 53 L HA -0.016 4.325 4.340 0.002 0.000 0.208 53 L C 2.942 179.858 176.870 0.077 0.000 1.085 53 L CA 1.156 56.023 54.840 0.045 0.000 0.755 53 L CB -0.268 41.794 42.059 0.005 0.000 0.904 53 L HN 0.171 nan 8.230 nan 0.000 0.435 54 K N 0.225 120.646 120.400 0.036 0.000 2.057 54 K HA -0.215 4.106 4.320 0.002 0.000 0.206 54 K C 2.145 178.770 176.600 0.041 0.000 1.050 54 K CA 1.269 57.572 56.287 0.027 0.000 0.935 54 K CB -0.100 32.405 32.500 0.008 0.000 0.715 54 K HN 0.155 nan 8.250 nan 0.000 0.439 55 K N 0.426 120.859 120.400 0.055 0.000 2.057 55 K HA -0.209 4.112 4.320 0.002 0.000 0.207 55 K C 2.054 178.720 176.600 0.111 0.000 1.049 55 K CA 1.415 57.741 56.287 0.064 0.000 0.931 55 K CB -0.210 32.327 32.500 0.061 0.000 0.714 55 K HN 0.193 nan 8.250 nan 0.000 0.440 56 Y N 1.170 121.461 120.300 -0.015 0.000 2.181 56 Y HA -0.175 4.377 4.550 0.002 0.000 0.288 56 Y C 1.893 177.785 175.900 -0.013 0.000 1.146 56 Y CA 1.149 59.242 58.100 -0.011 0.000 1.164 56 Y CB 0.080 38.533 38.460 -0.011 0.000 0.982 56 Y HN 0.029 nan 8.280 nan 0.000 0.515 57 L N -0.134 121.096 121.223 0.011 0.000 2.187 57 L HA -0.252 4.089 4.340 0.002 0.000 0.213 57 L C 1.528 178.340 176.870 -0.097 0.000 1.100 57 L CA 1.200 55.994 54.840 -0.078 0.000 0.765 57 L CB -0.405 41.641 42.059 -0.021 0.000 0.904 57 L HN 0.261 nan 8.230 nan 0.000 0.437 58 D N -0.495 119.871 120.400 -0.057 0.000 2.317 58 D HA -0.090 4.551 4.640 0.002 0.000 0.211 58 D C 1.813 178.070 176.300 -0.071 0.000 0.966 58 D CA 0.782 54.752 54.000 -0.051 0.000 0.876 58 D CB 0.311 41.099 40.800 -0.021 0.000 0.927 58 D HN 0.510 nan 8.370 nan 0.000 0.519 59 E N -0.325 119.809 120.200 -0.110 0.000 2.175 59 E HA 0.037 4.389 4.350 0.002 0.000 0.195 59 E C 1.083 177.566 176.600 -0.194 0.000 0.934 59 E CA 0.168 56.499 56.400 -0.115 0.000 0.870 59 E CB 0.210 29.878 29.700 -0.054 0.000 0.838 59 E HN -0.091 nan 8.360 nan 0.000 0.474 60 T N 0.703 115.023 114.554 -0.390 0.000 2.788 60 T HA 0.283 4.634 4.350 0.002 0.000 0.280 60 T C -0.402 174.142 174.700 -0.261 0.000 0.984 60 T CA -0.454 61.388 62.100 -0.430 0.000 0.972 60 T CB 0.969 69.276 68.868 -0.934 0.000 1.039 60 T HN -0.196 nan 8.240 nan 0.000 0.530 61 V N 3.987 123.783 119.914 -0.196 0.000 2.448 61 V HA 0.347 4.468 4.120 0.002 0.000 0.295 61 V C 0.470 176.493 176.094 -0.118 0.000 1.025 61 V CA -0.601 61.622 62.300 -0.127 0.000 0.859 61 V CB 1.557 33.329 31.823 -0.086 0.000 0.988 61 V HN 0.750 nan 8.190 nan 0.000 0.431 62 L N 5.152 126.311 121.223 -0.107 0.000 2.919 62 L HA 0.299 4.640 4.340 0.002 0.000 0.242 62 L C 1.307 178.112 176.870 -0.108 0.000 1.366 62 L CA 0.105 54.893 54.840 -0.087 0.000 1.212 62 L CB -0.807 41.206 42.059 -0.077 0.000 1.604 62 L HN 0.810 nan 8.230 nan 0.000 0.433 63 G N -1.562 107.175 108.800 -0.106 0.000 2.509 63 G HA2 0.179 4.140 3.960 0.002 0.000 0.269 63 G HA3 0.179 4.140 3.960 0.002 0.000 0.269 63 G C -0.871 173.920 174.900 -0.182 0.000 1.416 63 G CA -0.560 44.438 45.100 -0.170 0.000 1.052 63 G HN 0.053 nan 8.290 nan 0.000 0.542 64 Y N 0.735 120.973 120.300 -0.103 0.000 2.713 64 Y HA 0.280 4.832 4.550 0.002 0.000 0.341 64 Y C 1.038 176.908 175.900 -0.049 0.000 1.167 64 Y CA 0.416 58.407 58.100 -0.182 0.000 1.503 64 Y CB 0.083 38.321 38.460 -0.370 0.000 1.199 64 Y HN 0.132 nan 8.280 nan 0.000 0.525 65 T N 2.517 117.204 114.554 0.221 0.000 2.887 65 T HA 0.773 5.124 4.350 0.002 0.000 0.288 65 T C 0.280 175.068 174.700 0.147 0.000 1.021 65 T CA -0.729 61.468 62.100 0.161 0.000 1.000 65 T CB 1.823 70.786 68.868 0.159 0.000 1.034 65 T HN 0.778 nan 8.240 nan 0.000 0.467 66 G N 1.475 110.183 108.800 -0.154 0.000 2.730 66 G HA2 0.743 4.704 3.960 0.002 0.000 0.289 66 G HA3 0.743 4.704 3.960 0.002 0.000 0.289 66 G C -3.152 171.210 174.900 -0.897 0.000 1.341 66 G CA -1.731 43.119 45.100 -0.417 0.000 0.932 66 G HN 0.477 nan 8.290 nan 0.000 0.481 67 P HA 0.265 nan 4.420 nan 0.000 0.276 67 P C 0.381 177.535 177.300 -0.244 0.000 1.230 67 P CA -0.173 62.480 63.100 -0.745 0.000 0.776 67 P CB 0.972 32.453 31.700 -0.366 0.000 0.888 68 T N -0.839 113.654 114.554 -0.103 0.000 2.874 68 T HA 0.189 4.540 4.350 0.002 0.000 0.281 68 T C 1.141 175.894 174.700 0.087 0.000 0.994 68 T CA -0.534 61.569 62.100 0.006 0.000 1.015 68 T CB 0.758 69.646 68.868 0.033 0.000 1.028 68 T HN 0.231 nan 8.240 nan 0.000 0.523 69 E N 0.378 120.613 120.200 0.059 0.000 2.153 69 E HA -0.127 4.225 4.350 0.002 0.000 0.194 69 E C 1.928 178.570 176.600 0.070 0.000 0.988 69 E CA 1.225 57.662 56.400 0.061 0.000 0.811 69 E CB -0.320 29.401 29.700 0.035 0.000 0.746 69 E HN 0.882 nan 8.360 nan 0.000 0.466 70 E N 0.299 120.542 120.200 0.071 0.000 2.110 70 E HA -0.203 4.148 4.350 0.002 0.000 0.193 70 E C 1.980 178.632 176.600 0.086 0.000 0.988 70 E CA 0.930 57.368 56.400 0.063 0.000 0.804 70 E CB -0.473 29.261 29.700 0.056 0.000 0.745 70 E HN 0.370 nan 8.360 nan 0.000 0.458 71 Y N 1.191 121.498 120.300 0.012 0.000 2.145 71 Y HA -0.179 4.373 4.550 0.002 0.000 0.286 71 Y C 1.795 177.732 175.900 0.062 0.000 1.145 71 Y CA 2.282 60.402 58.100 0.033 0.000 1.148 71 Y CB -0.076 38.402 38.460 0.031 0.000 0.981 71 Y HN -0.043 nan 8.280 nan 0.000 0.507 72 K N 0.279 120.753 120.400 0.124 0.000 2.057 72 K HA -0.170 4.151 4.320 0.002 0.000 0.207 72 K C 2.054 178.625 176.600 -0.048 0.000 1.049 72 K CA 1.813 58.120 56.287 0.034 0.000 0.931 72 K CB -0.181 32.384 32.500 0.109 0.000 0.714 72 K HN 0.323 nan 8.250 nan 0.000 0.440 73 K N 0.312 120.700 120.400 -0.020 0.000 2.097 73 K HA -0.094 4.228 4.320 0.002 0.000 0.206 73 K C 2.176 178.760 176.600 -0.026 0.000 1.049 73 K CA 1.594 57.864 56.287 -0.028 0.000 0.933 73 K CB -0.177 32.319 32.500 -0.007 0.000 0.717 73 K HN 0.125 nan 8.250 nan 0.000 0.442 74 T N 1.049 115.583 114.554 -0.033 0.000 2.821 74 T HA -0.082 4.270 4.350 0.002 0.000 0.267 74 T C 2.027 176.769 174.700 0.069 0.000 1.046 74 T CA 1.003 63.112 62.100 0.016 0.000 1.139 74 T CB -0.074 68.792 68.868 -0.004 0.000 0.871 74 T HN -0.046 nan 8.240 nan 0.000 0.454 75 V N 1.541 121.434 119.914 -0.035 0.000 2.379 75 V HA -0.106 4.015 4.120 0.002 0.000 0.245 75 V C 2.485 178.614 176.094 0.058 0.000 1.044 75 V CA 1.501 63.845 62.300 0.073 0.000 1.036 75 V CB -0.494 31.294 31.823 -0.058 0.000 0.664 75 V HN 0.439 nan 8.190 nan 0.000 0.453 76 K N 0.654 121.034 120.400 -0.034 0.000 2.057 76 K HA -0.252 4.069 4.320 0.002 0.000 0.207 76 K C 2.273 178.842 176.600 -0.052 0.000 1.049 76 K CA 1.909 58.136 56.287 -0.100 0.000 0.931 76 K CB -0.167 32.248 32.500 -0.142 0.000 0.714 76 K HN 0.367 nan 8.250 nan 0.000 0.440 77 K N 0.063 120.460 120.400 -0.005 0.000 2.097 77 K HA -0.183 4.139 4.320 0.002 0.000 0.205 77 K C 2.031 178.653 176.600 0.036 0.000 1.050 77 K CA 1.328 57.621 56.287 0.010 0.000 0.938 77 K CB -0.285 32.235 32.500 0.033 0.000 0.718 77 K HN 0.425 nan 8.250 nan 0.000 0.442 78 W N 0.945 122.150 121.300 -0.157 0.000 2.358 78 W HA -0.236 4.426 4.660 0.002 0.000 0.303 78 W C 1.477 177.931 176.519 -0.108 0.000 1.208 78 W CA 0.984 58.171 57.345 -0.264 0.000 1.274 78 W CB -0.052 28.962 29.460 -0.744 0.000 1.138 78 W HN 0.124 nan 8.180 nan 0.000 0.515 79 M N 0.883 120.575 119.600 0.153 0.000 2.159 79 M HA -0.184 4.298 4.480 0.002 0.000 0.263 79 M C 1.997 178.379 176.300 0.136 0.000 1.063 79 M CA 1.688 57.131 55.300 0.238 0.000 1.110 79 M CB -1.704 30.971 32.600 0.125 0.000 1.374 79 M HN 0.032 nan 8.290 nan 0.000 0.411 80 K N 0.508 120.913 120.400 0.009 0.000 1.973 80 K HA -0.165 4.156 4.320 0.002 0.000 0.210 80 K C 1.475 178.030 176.600 -0.074 0.000 1.045 80 K CA 1.693 57.973 56.287 -0.011 0.000 0.937 80 K CB 0.003 32.477 32.500 -0.043 0.000 0.721 80 K HN 0.136 nan 8.250 nan 0.000 0.438 81 D N 0.344 120.656 120.400 -0.146 0.000 2.117 81 D HA -0.138 4.503 4.640 0.002 0.000 0.197 81 D C 2.089 178.177 176.300 -0.353 0.000 0.987 81 D CA 1.024 54.897 54.000 -0.212 0.000 0.829 81 D CB -0.039 40.637 40.800 -0.208 0.000 0.961 81 D HN 0.188 nan 8.370 nan 0.000 0.460 82 R N -0.396 119.760 120.500 -0.574 0.000 2.173 82 R HA 0.050 4.391 4.340 0.002 0.000 0.208 82 R C 0.706 176.451 176.300 -0.925 0.000 1.035 82 R CA 0.663 56.227 56.100 -0.893 0.000 1.004 82 R CB -0.044 29.341 30.300 -1.526 0.000 0.917 82 R HN 0.397 nan 8.270 nan 0.000 0.462 83 H N -0.592 118.335 119.070 -0.238 0.000 2.885 83 H HA 0.208 4.765 4.556 0.002 0.000 0.254 83 H C -0.375 174.989 175.328 0.059 0.000 1.185 83 H CA -0.269 55.734 56.048 -0.074 0.000 1.029 83 H CB 0.609 30.353 29.762 -0.029 0.000 1.743 83 H HN 0.001 nan 8.280 nan 0.000 0.632 84 Q N -0.669 119.190 119.800 0.098 0.000 2.435 84 Q HA -0.243 4.098 4.340 0.002 0.000 0.286 84 Q C -0.871 175.282 176.000 0.256 0.000 1.229 84 Q CA 0.575 56.449 55.803 0.117 0.000 0.884 84 Q CB -1.205 27.580 28.738 0.077 0.000 1.245 84 Q HN 0.515 nan 8.270 nan 0.000 0.488 85 W N 1.654 122.993 121.300 0.066 0.000 2.361 85 W HA 0.456 5.118 4.660 0.003 0.000 0.314 85 W C -0.873 175.673 176.519 0.046 0.000 1.041 85 W CA -1.688 55.715 57.345 0.097 0.000 1.241 85 W CB 1.101 30.659 29.460 0.163 0.000 1.279 85 W HN 0.001 nan 8.180 nan 0.000 0.436 86 D N 6.997 127.488 120.400 0.151 0.000 2.411 86 D HA 0.254 4.895 4.640 0.002 0.000 0.225 86 D C -0.100 175.944 176.300 -0.426 0.000 1.156 86 D CA -0.023 53.903 54.000 -0.124 0.000 0.874 86 D CB -0.062 40.721 40.800 -0.029 0.000 1.034 86 D HN 0.417 nan 8.370 nan 0.000 0.502 87 I N -0.584 119.565 120.570 -0.701 0.000 3.133 87 I HA 0.586 4.758 4.170 0.002 0.000 0.311 87 I C -0.645 174.824 176.117 -1.081 0.000 1.072 87 I CA -0.957 59.664 61.300 -1.132 0.000 1.015 87 I CB 1.861 39.297 38.000 -0.941 0.000 1.233 87 I HN -0.016 nan 8.210 nan 0.000 0.473 88 Q N 0.954 119.821 119.800 -1.554 0.000 2.297 88 Q HA 0.308 4.650 4.340 0.002 0.000 0.268 88 Q C 0.840 176.542 176.000 -0.498 0.000 1.045 88 Q CA -0.136 55.109 55.803 -0.929 0.000 0.861 88 Q CB 1.932 30.101 28.738 -0.948 0.000 1.344 88 Q HN 0.913 nan 8.270 nan 0.000 0.452 89 T N -2.124 112.285 114.554 -0.243 0.000 2.759 89 T HA -0.178 4.173 4.350 0.002 0.000 0.269 89 T C 0.811 175.527 174.700 0.026 0.000 1.042 89 T CA 1.761 63.813 62.100 -0.081 0.000 1.140 89 T CB -0.195 68.651 68.868 -0.037 0.000 0.864 89 T HN 0.622 nan 8.240 nan 0.000 0.455 90 D N -0.777 119.663 120.400 0.066 0.000 2.352 90 D HA -0.037 4.605 4.640 0.002 0.000 0.232 90 D C 0.901 177.388 176.300 0.312 0.000 1.055 90 D CA -0.144 53.959 54.000 0.171 0.000 0.891 90 D CB -0.672 40.224 40.800 0.160 0.000 0.897 90 D HN 0.500 nan 8.370 nan 0.000 0.529 91 W N 0.835 122.125 121.300 -0.017 0.000 2.863 91 W HA 0.340 5.002 4.660 0.002 0.000 0.258 91 W C 0.491 176.992 176.519 -0.030 0.000 1.298 91 W CA -0.860 56.464 57.345 -0.035 0.000 1.451 91 W CB -0.233 29.181 29.460 -0.077 0.000 1.107 91 W HN -0.091 nan 8.180 nan 0.000 0.641 92 I N 2.497 123.198 120.570 0.218 0.000 2.379 92 I HA 0.052 4.223 4.170 0.002 0.000 0.290 92 I C -0.156 176.059 176.117 0.164 0.000 1.063 92 I CA -0.140 61.259 61.300 0.165 0.000 1.351 92 I CB 0.253 38.354 38.000 0.169 0.000 1.410 92 I HN -0.416 nan 8.210 nan 0.000 0.505 93 I N 6.152 126.802 120.570 0.134 0.000 2.433 93 I HA 0.316 4.487 4.170 0.002 0.000 0.292 93 I C -0.160 176.075 176.117 0.197 0.000 1.001 93 I CA -0.718 60.684 61.300 0.170 0.000 1.119 93 I CB 1.471 39.582 38.000 0.186 0.000 1.289 93 I HN 0.563 nan 8.210 nan 0.000 0.438 94 N N 3.458 122.282 118.700 0.207 0.000 2.473 94 N HA 0.689 5.431 4.740 0.002 0.000 0.291 94 N C -0.363 175.233 175.510 0.143 0.000 1.083 94 N CA -0.444 52.712 53.050 0.176 0.000 0.951 94 N CB 1.786 40.379 38.487 0.177 0.000 1.164 94 N HN 0.694 nan 8.380 nan 0.000 0.480 95 T N -2.609 112.013 114.554 0.113 0.000 2.883 95 T HA 0.646 4.997 4.350 0.002 0.000 0.301 95 T C -0.750 173.960 174.700 0.015 0.000 1.158 95 T CA -1.097 61.053 62.100 0.082 0.000 1.007 95 T CB 1.430 70.407 68.868 0.181 0.000 1.186 95 T HN 0.394 nan 8.240 nan 0.000 0.499 96 A N 1.168 123.976 122.820 -0.019 0.000 3.056 96 A HA 0.729 5.050 4.320 0.002 0.000 0.274 96 A C 1.090 178.669 177.584 -0.008 0.000 1.661 96 A CA 0.179 52.190 52.037 -0.044 0.000 1.363 96 A CB -1.531 17.431 19.000 -0.063 0.000 1.139 96 A HN 2.203 nan 8.150 nan 0.000 0.598 97 G N -0.658 108.153 108.800 0.018 0.000 2.617 97 G HA2 0.045 4.007 3.960 0.002 0.000 0.686 97 G HA3 0.045 4.007 3.960 0.002 0.000 0.686 97 G C 0.254 175.207 174.900 0.088 0.000 1.214 97 G CA -0.464 44.659 45.100 0.038 0.000 0.796 97 G HN 0.739 nan 8.290 nan 0.000 0.654 98 V N 1.289 121.253 119.914 0.083 0.000 2.379 98 V HA -0.136 3.985 4.120 0.002 0.000 0.245 98 V C 2.994 179.141 176.094 0.089 0.000 1.044 98 V CA 2.155 64.518 62.300 0.104 0.000 1.036 98 V CB -0.544 31.299 31.823 0.033 0.000 0.664 98 V HN 0.778 nan 8.190 nan 0.000 0.453 99 V N 0.427 120.414 119.914 0.122 0.000 2.287 99 V HA -0.175 3.946 4.120 0.002 0.000 0.248 99 V C 0.121 176.348 176.094 0.221 0.000 1.053 99 V CA 2.571 64.993 62.300 0.202 0.000 1.027 99 V CB -1.840 30.101 31.823 0.196 0.000 0.646 99 V HN 0.505 nan 8.190 nan 0.000 0.447 100 P HA -0.123 nan 4.420 nan 0.000 0.218 100 P C 1.636 179.036 177.300 0.168 0.000 1.149 100 P CA 1.844 64.987 63.100 0.070 0.000 0.817 100 P CB -0.124 31.576 31.700 -0.000 0.000 0.785 101 A N -0.757 122.205 122.820 0.236 0.000 1.930 101 A HA -0.128 4.194 4.320 0.002 0.000 0.217 101 A C 2.280 180.126 177.584 0.435 0.000 1.175 101 A CA 1.561 53.871 52.037 0.455 0.000 0.627 101 A CB -1.603 17.795 19.000 0.663 0.000 0.815 101 A HN 0.020 nan 8.150 nan 0.000 0.443 102 V N -1.371 118.618 119.914 0.125 0.000 2.307 102 V HA -0.208 3.913 4.120 0.002 0.000 0.245 102 V C 2.265 178.358 176.094 -0.000 0.000 1.045 102 V CA 1.904 64.137 62.300 -0.112 0.000 1.024 102 V CB -0.969 30.709 31.823 -0.242 0.000 0.651 102 V HN 0.537 nan 8.190 nan 0.000 0.449 103 F N 1.028 120.958 119.950 -0.033 0.000 2.126 103 F HA -0.213 4.316 4.527 0.002 0.000 0.299 103 F C 2.353 178.122 175.800 -0.052 0.000 1.096 103 F CA 2.197 60.181 58.000 -0.026 0.000 1.255 103 F CB -0.642 38.351 39.000 -0.010 0.000 0.997 103 F HN 0.231 nan 8.300 nan 0.000 0.479 104 N N 0.140 118.915 118.700 0.125 0.000 2.188 104 N HA -0.141 4.600 4.740 0.002 0.000 0.184 104 N C 1.802 177.285 175.510 -0.045 0.000 1.018 104 N CA 1.275 54.293 53.050 -0.053 0.000 0.858 104 N CB -0.301 38.017 38.487 -0.281 0.000 0.989 104 N HN 0.187 nan 8.380 nan 0.000 0.426 105 A N -0.088 122.747 122.820 0.025 0.000 1.877 105 A HA -0.084 4.238 4.320 0.002 0.000 0.216 105 A C 2.384 179.821 177.584 -0.244 0.000 1.186 105 A CA 1.689 53.646 52.037 -0.134 0.000 0.620 105 A CB -0.945 17.634 19.000 -0.703 0.000 0.822 105 A HN 0.166 nan 8.150 nan 0.000 0.443 106 V N 0.093 119.851 119.914 -0.261 0.000 2.295 106 V HA -0.265 3.856 4.120 0.002 0.000 0.246 106 V C 2.644 178.773 176.094 0.057 0.000 1.049 106 V CA 2.309 64.616 62.300 0.012 0.000 1.024 106 V CB -0.866 30.946 31.823 -0.019 0.000 0.648 106 V HN 0.686 nan 8.190 nan 0.000 0.447 107 R N 0.136 120.635 120.500 -0.002 0.000 2.096 107 R HA -0.265 4.077 4.340 0.002 0.000 0.240 107 R C 2.339 178.602 176.300 -0.061 0.000 1.139 107 R CA 2.352 58.443 56.100 -0.014 0.000 0.952 107 R CB -0.208 30.080 30.300 -0.020 0.000 0.854 107 R HN 0.542 nan 8.270 nan 0.000 0.436 108 E N -0.338 119.782 120.200 -0.134 0.000 2.086 108 E HA -0.083 4.268 4.350 0.002 0.000 0.190 108 E C 1.026 177.347 176.600 -0.464 0.000 0.975 108 E CA 1.267 57.447 56.400 -0.366 0.000 0.813 108 E CB -0.037 29.302 29.700 -0.602 0.000 0.768 108 E HN 0.416 nan 8.360 nan 0.000 0.457 109 F N 0.377 120.391 119.950 0.106 0.000 2.660 109 F HA 0.276 4.804 4.527 0.002 0.000 0.302 109 F C 0.412 176.334 175.800 0.204 0.000 1.103 109 F CA 0.301 58.414 58.000 0.189 0.000 1.340 109 F CB 0.354 39.547 39.000 0.322 0.000 1.048 109 F HN -0.094 nan 8.300 nan 0.000 0.551 110 T N -1.930 112.774 114.554 0.249 0.000 2.841 110 T HA 0.625 4.976 4.350 0.002 0.000 0.296 110 T C -0.935 173.820 174.700 0.093 0.000 1.166 110 T CA -1.085 61.126 62.100 0.184 0.000 1.007 110 T CB 2.867 71.870 68.868 0.223 0.000 1.253 110 T HN 0.137 nan 8.240 nan 0.000 0.511 111 K N -0.484 119.956 120.400 0.067 0.000 2.400 111 K HA 0.757 5.079 4.320 0.002 0.000 0.246 111 K C -3.285 173.336 176.600 0.036 0.000 0.995 111 K CA -2.486 53.825 56.287 0.039 0.000 0.840 111 K CB 1.207 33.724 32.500 0.028 0.000 1.293 111 K HN 0.236 nan 8.250 nan 0.000 0.445 112 P HA -0.047 nan 4.420 nan 0.000 0.264 112 P C 0.554 177.867 177.300 0.023 0.000 1.183 112 P CA 1.639 64.754 63.100 0.025 0.000 0.763 112 P CB 0.529 32.242 31.700 0.022 0.000 0.807 113 G N 1.936 110.749 108.800 0.022 0.000 2.284 113 G HA2 -0.200 3.762 3.960 0.002 0.000 0.230 113 G HA3 -0.200 3.762 3.960 0.002 0.000 0.230 113 G C 0.044 174.953 174.900 0.015 0.000 1.021 113 G CA -0.213 44.898 45.100 0.017 0.000 0.619 113 G HN 0.511 nan 8.290 nan 0.000 0.510 114 D N 1.442 121.855 120.400 0.021 0.000 2.382 114 D HA 0.494 5.136 4.640 0.002 0.000 0.240 114 D C 0.927 177.230 176.300 0.006 0.000 1.146 114 D CA 1.151 55.161 54.000 0.017 0.000 0.897 114 D CB 0.955 41.777 40.800 0.037 0.000 1.197 114 D HN 0.562 nan 8.370 nan 0.000 0.432 115 G N -0.356 108.435 108.800 -0.015 0.000 2.389 115 G HA2 0.531 4.492 3.960 0.002 0.000 0.317 115 G HA3 0.531 4.492 3.960 0.002 0.000 0.317 115 G C -0.910 173.948 174.900 -0.070 0.000 1.137 115 G CA -0.447 44.632 45.100 -0.035 0.000 0.870 115 G HN 0.312 nan 8.290 nan 0.000 0.496 116 V N 2.712 122.575 119.914 -0.085 0.000 2.577 116 V HA 0.341 4.462 4.120 0.002 0.000 0.303 116 V C -0.134 175.867 176.094 -0.155 0.000 1.042 116 V CA -0.573 61.636 62.300 -0.152 0.000 0.872 116 V CB 1.604 33.374 31.823 -0.090 0.000 0.998 116 V HN 0.648 nan 8.190 nan 0.000 0.423 117 I N 6.402 126.858 120.570 -0.190 0.000 2.395 117 I HA 0.507 4.678 4.170 0.002 0.000 0.289 117 I C -0.143 175.899 176.117 -0.124 0.000 1.023 117 I CA -0.172 61.044 61.300 -0.141 0.000 1.350 117 I CB 0.977 38.899 38.000 -0.129 0.000 1.409 117 I HN 0.599 nan 8.210 nan 0.000 0.507 118 I N 4.255 124.769 120.570 -0.094 0.000 2.730 118 I HA 0.569 4.740 4.170 0.002 0.000 0.298 118 I C -0.908 175.218 176.117 0.016 0.000 1.089 118 I CA -0.890 60.386 61.300 -0.040 0.000 1.041 118 I CB 2.274 40.205 38.000 -0.114 0.000 1.235 118 I HN 0.334 nan 8.210 nan 0.000 0.423 119 I N 4.305 124.946 120.570 0.118 0.000 2.304 119 I HA 0.319 4.491 4.170 0.002 0.000 0.291 119 I C 0.362 176.587 176.117 0.180 0.000 1.018 119 I CA -0.190 61.179 61.300 0.115 0.000 1.260 119 I CB 1.591 39.658 38.000 0.111 0.000 1.390 119 I HN 0.783 nan 8.210 nan 0.000 0.475 120 T N 4.566 119.187 114.554 0.113 0.000 2.950 120 T HA 0.584 4.936 4.350 0.002 0.000 0.288 120 T C -2.610 172.147 174.700 0.095 0.000 1.035 120 T CA -2.263 59.939 62.100 0.170 0.000 1.028 120 T CB 1.918 70.927 68.868 0.233 0.000 1.109 120 T HN 0.237 nan 8.240 nan 0.000 0.514 121 P HA 0.439 nan 4.420 nan 0.000 0.272 121 P C -0.772 176.636 177.300 0.180 0.000 1.240 121 P CA -0.375 62.834 63.100 0.181 0.000 0.791 121 P CB 1.068 32.839 31.700 0.118 0.000 0.978 122 V N 1.265 121.371 119.914 0.319 0.000 3.278 122 V HA 0.165 4.287 4.120 0.002 0.000 0.288 122 V C -1.369 174.916 176.094 0.318 0.000 1.514 122 V CA -1.042 61.350 62.300 0.154 0.000 1.051 122 V CB 1.522 33.398 31.823 0.089 0.000 1.163 122 V HN 0.517 nan 8.190 nan 0.000 0.458 123 Y N 4.622 124.821 120.300 -0.169 0.000 2.861 123 Y HA -0.123 4.429 4.550 0.003 0.000 0.375 123 Y C 0.939 176.785 175.900 -0.090 0.000 1.293 123 Y CA 1.191 59.182 58.100 -0.182 0.000 1.651 123 Y CB -0.119 37.925 38.460 -0.694 0.000 1.156 123 Y HN 0.762 nan 8.280 nan 0.000 0.533 124 Y N 5.201 125.373 120.300 -0.212 0.000 2.241 124 Y HA -0.076 4.475 4.550 0.003 0.000 0.286 124 Y C -1.046 174.778 175.900 -0.127 0.000 1.166 124 Y CA 0.749 58.720 58.100 -0.216 0.000 1.203 124 Y CB -2.109 36.060 38.460 -0.485 0.000 0.977 124 Y HN 0.425 nan 8.280 nan 0.000 0.529 125 P HA -0.147 nan 4.420 nan 0.000 0.223 125 P C 1.267 178.679 177.300 0.187 0.000 1.144 125 P CA 1.465 64.428 63.100 -0.228 0.000 0.783 125 P CB -0.370 31.021 31.700 -0.515 0.000 0.771 126 F N -2.124 117.827 119.950 0.001 0.000 2.102 126 F HA -0.210 4.318 4.527 0.002 0.000 0.298 126 F C 1.961 177.759 175.800 -0.004 0.000 1.105 126 F CA 0.531 58.540 58.000 0.014 0.000 1.239 126 F CB -0.596 38.399 39.000 -0.009 0.000 0.991 126 F HN -0.111 nan 8.300 nan 0.000 0.474 127 F N 0.251 120.309 119.950 0.179 0.000 2.095 127 F HA -0.286 4.242 4.527 0.002 0.000 0.298 127 F C 2.419 178.242 175.800 0.040 0.000 1.104 127 F CA 1.442 59.500 58.000 0.096 0.000 1.232 127 F CB -1.022 38.032 39.000 0.091 0.000 0.987 127 F HN -0.099 nan 8.300 nan 0.000 0.475 128 M N -0.127 119.637 119.600 0.273 0.000 2.080 128 M HA -0.199 4.282 4.480 0.002 0.000 0.260 128 M C 2.511 178.766 176.300 -0.076 0.000 1.068 128 M CA 1.845 57.255 55.300 0.182 0.000 1.109 128 M CB -0.881 31.897 32.600 0.297 0.000 1.342 128 M HN 0.166 nan 8.290 nan 0.000 0.405 129 A N 0.393 122.981 122.820 -0.388 0.000 2.024 129 A HA -0.138 4.184 4.320 0.002 0.000 0.220 129 A C 2.041 179.247 177.584 -0.631 0.000 1.164 129 A CA 1.569 52.845 52.037 -1.269 0.000 0.643 129 A CB -0.850 17.643 19.000 -0.846 0.000 0.806 129 A HN 0.486 nan 8.150 nan 0.000 0.451 130 I N -0.397 120.020 120.570 -0.255 0.000 2.405 130 I HA -0.167 4.004 4.170 0.002 0.000 0.236 130 I C 2.515 178.600 176.117 -0.053 0.000 1.071 130 I CA 1.444 62.674 61.300 -0.116 0.000 1.398 130 I CB -0.335 37.626 38.000 -0.065 0.000 1.162 130 I HN 0.401 nan 8.210 nan 0.000 0.432 131 K N 0.739 121.141 120.400 0.003 0.000 2.148 131 K HA -0.095 4.227 4.320 0.002 0.000 0.204 131 K C 1.543 178.170 176.600 0.045 0.000 1.050 131 K CA 1.647 57.956 56.287 0.038 0.000 0.942 131 K CB -0.432 32.114 32.500 0.077 0.000 0.724 131 K HN 0.147 nan 8.250 nan 0.000 0.446 132 N N 1.315 120.046 118.700 0.052 0.000 2.443 132 N HA -0.102 4.639 4.740 0.002 0.000 0.184 132 N C 0.706 176.271 175.510 0.092 0.000 1.037 132 N CA 0.992 54.104 53.050 0.102 0.000 0.896 132 N CB 0.114 38.723 38.487 0.204 0.000 0.959 132 N HN 0.452 nan 8.380 nan 0.000 0.442 133 Q N 0.069 119.892 119.800 0.038 0.000 2.188 133 Q HA 0.157 4.498 4.340 0.002 0.000 0.212 133 Q C -0.744 175.274 176.000 0.031 0.000 0.846 133 Q CA -0.093 55.736 55.803 0.042 0.000 0.989 133 Q CB 0.428 29.174 28.738 0.014 0.000 1.114 133 Q HN 0.312 nan 8.270 nan 0.000 0.488 134 E N 0.114 120.334 120.200 0.033 0.000 2.476 134 E HA -0.215 4.137 4.350 0.002 0.000 0.251 134 E C -0.355 176.260 176.600 0.025 0.000 1.130 134 E CA 0.347 56.765 56.400 0.031 0.000 0.736 134 E CB -0.718 29.001 29.700 0.032 0.000 1.298 134 E HN 0.169 nan 8.360 nan 0.000 0.400 135 R N 0.708 121.220 120.500 0.020 0.000 2.608 135 R HA 0.390 4.731 4.340 0.002 0.000 0.255 135 R C -0.009 176.300 176.300 0.015 0.000 1.086 135 R CA -0.501 55.611 56.100 0.020 0.000 1.125 135 R CB 0.602 30.918 30.300 0.026 0.000 1.193 135 R HN -0.148 nan 8.270 nan 0.000 0.553 136 K N 1.361 121.766 120.400 0.009 0.000 2.213 136 K HA 0.355 4.677 4.320 0.002 0.000 0.270 136 K C -0.165 176.428 176.600 -0.012 0.000 1.002 136 K CA -0.194 56.097 56.287 0.005 0.000 0.868 136 K CB 1.004 33.507 32.500 0.004 0.000 1.093 136 K HN 0.504 nan 8.250 nan 0.000 0.454 137 I N 4.503 125.069 120.570 -0.006 0.000 2.436 137 I HA 0.063 4.235 4.170 0.002 0.000 0.289 137 I C 0.142 176.237 176.117 -0.038 0.000 1.083 137 I CA -0.236 61.040 61.300 -0.040 0.000 1.372 137 I CB 0.270 38.257 38.000 -0.022 0.000 1.408 137 I HN 0.207 nan 8.210 nan 0.000 0.516 138 I N 7.083 127.615 120.570 -0.064 0.000 2.330 138 I HA 0.265 4.436 4.170 0.002 0.000 0.286 138 I C 0.325 176.407 176.117 -0.058 0.000 1.025 138 I CA -0.440 60.830 61.300 -0.049 0.000 1.197 138 I CB 0.565 38.530 38.000 -0.057 0.000 1.358 138 I HN 0.579 nan 8.210 nan 0.000 0.467 139 E N 4.446 124.630 120.200 -0.027 0.000 2.259 139 E HA 0.205 4.557 4.350 0.002 0.000 0.281 139 E C -0.616 175.982 176.600 -0.004 0.000 1.027 139 E CA -0.256 56.135 56.400 -0.014 0.000 0.838 139 E CB 1.820 31.543 29.700 0.038 0.000 1.066 139 E HN 0.524 nan 8.360 nan 0.000 0.401 140 C N 4.635 123.930 119.300 -0.008 0.000 2.787 140 C HA 0.191 4.653 4.460 0.002 0.000 0.265 140 C C 0.083 175.069 174.990 -0.006 0.000 1.190 140 C CA -0.614 58.394 59.018 -0.017 0.000 1.616 140 C CB -1.312 26.403 27.740 -0.041 0.000 1.732 140 C HN 0.775 nan 8.230 nan 0.000 0.433 141 E N 2.366 122.579 120.200 0.022 0.000 2.568 141 E HA 0.087 4.439 4.350 0.002 0.000 0.262 141 E C -0.329 176.283 176.600 0.021 0.000 0.961 141 E CA 0.552 56.979 56.400 0.045 0.000 0.945 141 E CB 0.455 30.195 29.700 0.068 0.000 0.924 141 E HN 0.705 nan 8.360 nan 0.000 0.467 142 L N 4.501 125.750 121.223 0.043 0.000 2.439 142 L HA 0.154 4.495 4.340 0.002 0.000 0.269 142 L C 0.088 177.003 176.870 0.076 0.000 1.179 142 L CA -0.333 54.540 54.840 0.054 0.000 0.828 142 L CB 0.320 42.454 42.059 0.125 0.000 1.106 142 L HN 0.489 nan 8.230 nan 0.000 0.467 143 L N 3.175 124.410 121.223 0.020 0.000 2.312 143 L HA 0.392 4.733 4.340 0.002 0.000 0.281 143 L C 0.124 176.925 176.870 -0.114 0.000 1.070 143 L CA -0.153 54.677 54.840 -0.017 0.000 0.805 143 L CB 1.091 43.143 42.059 -0.011 0.000 1.174 143 L HN 0.578 nan 8.230 nan 0.000 0.434 144 E N 3.730 123.819 120.200 -0.185 0.000 2.234 144 E HA 0.359 4.711 4.350 0.002 0.000 0.266 144 E C -1.563 174.929 176.600 -0.180 0.000 0.877 144 E CA -0.869 55.284 56.400 -0.412 0.000 0.758 144 E CB 2.292 31.594 29.700 -0.662 0.000 1.170 144 E HN 0.313 nan 8.360 nan 0.000 0.415 145 K N 3.660 123.981 120.400 -0.132 0.000 2.613 145 K HA 0.208 4.529 4.320 0.002 0.000 0.248 145 K C -1.111 175.492 176.600 0.006 0.000 0.959 145 K CA -0.301 55.970 56.287 -0.027 0.000 0.855 145 K CB 0.589 33.099 32.500 0.017 0.000 1.143 145 K HN 0.531 nan 8.250 nan 0.000 0.437 146 D N 4.016 124.421 120.400 0.008 0.000 2.701 146 D HA -0.234 4.408 4.640 0.002 0.000 0.235 146 D C 0.538 176.876 176.300 0.064 0.000 1.155 146 D CA 1.708 55.725 54.000 0.029 0.000 0.649 146 D CB -0.785 40.030 40.800 0.025 0.000 1.050 146 D HN 1.073 nan 8.370 nan 0.000 0.425 147 G N -0.435 108.400 108.800 0.058 0.000 2.225 147 G HA2 -0.383 3.578 3.960 0.002 0.000 0.254 147 G HA3 -0.383 3.578 3.960 0.002 0.000 0.254 147 G C 0.038 174.998 174.900 0.101 0.000 0.988 147 G CA 0.406 45.587 45.100 0.134 0.000 0.625 147 G HN 0.494 nan 8.290 nan 0.000 0.527 148 Y N 1.133 121.382 120.300 -0.085 0.000 2.327 148 Y HA 0.639 5.190 4.550 0.002 0.000 0.336 148 Y C -0.066 175.727 175.900 -0.178 0.000 1.035 148 Y CA -1.298 56.768 58.100 -0.056 0.000 1.165 148 Y CB 0.459 38.906 38.460 -0.021 0.000 1.181 148 Y HN 0.155 nan 8.280 nan 0.000 0.494 149 Y N 3.423 123.388 120.300 -0.558 0.000 2.320 149 Y HA 0.477 5.028 4.550 0.002 0.000 0.334 149 Y C 0.472 176.176 175.900 -0.326 0.000 1.055 149 Y CA -0.410 57.464 58.100 -0.376 0.000 1.143 149 Y CB 1.529 39.743 38.460 -0.411 0.000 1.193 149 Y HN 0.623 nan 8.280 nan 0.000 0.477 150 T N 0.670 115.245 114.554 0.034 0.000 2.883 150 T HA 0.602 4.953 4.350 0.002 0.000 0.296 150 T C -0.790 173.904 174.700 -0.011 0.000 1.117 150 T CA -1.027 61.140 62.100 0.111 0.000 1.006 150 T CB 1.402 70.364 68.868 0.157 0.000 1.191 150 T HN 0.258 nan 8.240 nan 0.000 0.508 151 I N 2.030 122.479 120.570 -0.202 0.000 2.474 151 I HA 0.235 4.406 4.170 0.002 0.000 0.287 151 I C 0.374 176.087 176.117 -0.673 0.000 1.048 151 I CA -0.197 60.741 61.300 -0.603 0.000 1.383 151 I CB 0.786 38.072 38.000 -1.190 0.000 1.412 151 I HN 0.819 nan 8.210 nan 0.000 0.531 152 D N 6.083 126.224 120.400 -0.432 0.000 2.494 152 D HA 0.125 4.766 4.640 0.002 0.000 0.217 152 D C 0.951 177.103 176.300 -0.246 0.000 1.153 152 D CA -0.263 53.596 54.000 -0.236 0.000 0.954 152 D CB 0.113 40.850 40.800 -0.106 0.000 1.034 152 D HN 0.286 nan 8.370 nan 0.000 0.518 153 F N 1.233 121.175 119.950 -0.014 0.000 2.171 153 F HA -0.190 4.339 4.527 0.003 0.000 0.300 153 F C 2.484 178.269 175.800 -0.024 0.000 1.090 153 F CA 0.873 58.856 58.000 -0.028 0.000 1.293 153 F CB -0.099 38.886 39.000 -0.026 0.000 1.013 153 F HN 0.326 nan 8.300 nan 0.000 0.486 154 Q N 0.479 120.372 119.800 0.155 0.000 2.061 154 Q HA -0.264 4.078 4.340 0.002 0.000 0.204 154 Q C 2.239 178.264 176.000 0.043 0.000 0.984 154 Q CA 1.815 57.669 55.803 0.084 0.000 0.846 154 Q CB -0.387 28.389 28.738 0.063 0.000 0.902 154 Q HN 0.409 nan 8.270 nan 0.000 0.421 155 K N 0.674 121.086 120.400 0.020 0.000 2.057 155 K HA -0.173 4.149 4.320 0.002 0.000 0.206 155 K C 2.093 178.687 176.600 -0.010 0.000 1.050 155 K CA 0.771 57.058 56.287 -0.000 0.000 0.935 155 K CB -0.077 32.416 32.500 -0.012 0.000 0.715 155 K HN 0.085 nan 8.250 nan 0.000 0.439 156 L N 2.002 123.214 121.223 -0.019 0.000 2.046 156 L HA -0.145 4.196 4.340 0.002 0.000 0.208 156 L C 2.168 179.033 176.870 -0.009 0.000 1.077 156 L CA 1.889 56.712 54.840 -0.028 0.000 0.747 156 L CB -0.520 41.511 42.059 -0.047 0.000 0.896 156 L HN 0.289 nan 8.230 nan 0.000 0.432 157 E N -0.609 119.604 120.200 0.022 0.000 2.106 157 E HA -0.288 4.063 4.350 0.002 0.000 0.192 157 E C 2.235 178.831 176.600 -0.006 0.000 0.984 157 E CA 1.180 57.586 56.400 0.011 0.000 0.806 157 E CB -0.066 29.649 29.700 0.026 0.000 0.750 157 E HN 0.524 nan 8.360 nan 0.000 0.458 158 K N 0.484 120.882 120.400 -0.002 0.000 2.026 158 K HA -0.157 4.165 4.320 0.002 0.000 0.208 158 K C 2.209 178.798 176.600 -0.019 0.000 1.048 158 K CA 1.275 57.557 56.287 -0.008 0.000 0.929 158 K CB -0.115 32.384 32.500 -0.002 0.000 0.713 158 K HN 0.162 nan 8.250 nan 0.000 0.439 159 L N 1.172 122.380 121.223 -0.025 0.000 2.131 159 L HA -0.159 4.182 4.340 0.002 0.000 0.210 159 L C 2.584 179.425 176.870 -0.049 0.000 1.092 159 L CA 1.440 56.258 54.840 -0.036 0.000 0.759 159 L CB -0.560 41.474 42.059 -0.043 0.000 0.903 159 L HN 0.357 nan 8.230 nan 0.000 0.435 160 S N -0.396 115.273 115.700 -0.052 0.000 2.447 160 S HA -0.170 4.301 4.470 0.002 0.000 0.233 160 S C 1.824 176.390 174.600 -0.056 0.000 1.006 160 S CA 0.799 58.959 58.200 -0.067 0.000 0.957 160 S CB -0.229 62.931 63.200 -0.068 0.000 0.773 160 S HN 0.371 nan 8.310 nan 0.000 0.507 161 K N 1.172 121.548 120.400 -0.041 0.000 2.432 161 K HA 0.121 4.442 4.320 0.002 0.000 0.196 161 K C 0.286 176.867 176.600 -0.032 0.000 1.038 161 K CA 0.508 56.775 56.287 -0.033 0.000 0.986 161 K CB -0.061 32.424 32.500 -0.024 0.000 0.782 161 K HN 0.322 nan 8.250 nan 0.000 0.485 162 D N 1.712 122.091 120.400 -0.034 0.000 2.344 162 D HA -0.038 4.603 4.640 0.002 0.000 0.253 162 D C 0.859 177.138 176.300 -0.035 0.000 1.255 162 D CA 0.008 53.990 54.000 -0.030 0.000 0.894 162 D CB 0.747 41.529 40.800 -0.030 0.000 1.067 162 D HN 0.004 nan 8.370 nan 0.000 0.492 163 K N 3.612 123.995 120.400 -0.028 0.000 2.173 163 K HA -0.274 4.047 4.320 0.002 0.000 0.207 163 K C 1.225 177.810 176.600 -0.026 0.000 1.046 163 K CA 1.096 57.367 56.287 -0.027 0.000 0.929 163 K CB -0.532 31.957 32.500 -0.018 0.000 0.720 163 K HN 0.285 nan 8.250 nan 0.000 0.453 164 N N 1.331 120.017 118.700 -0.023 0.000 2.381 164 N HA -0.084 4.657 4.740 0.002 0.000 0.182 164 N C -0.291 175.200 175.510 -0.030 0.000 1.025 164 N CA 0.271 53.309 53.050 -0.019 0.000 0.888 164 N CB -0.049 38.430 38.487 -0.013 0.000 0.965 164 N HN 0.188 nan 8.380 nan 0.000 0.438 165 N N 0.887 119.558 118.700 -0.048 0.000 2.442 165 N HA 0.038 4.780 4.740 0.002 0.000 0.265 165 N C 0.403 175.856 175.510 -0.096 0.000 1.138 165 N CA 0.035 53.039 53.050 -0.077 0.000 0.956 165 N CB 1.251 39.685 38.487 -0.088 0.000 1.067 165 N HN 0.126 nan 8.380 nan 0.000 0.474 166 K N 0.407 120.738 120.400 -0.115 0.000 2.354 166 K HA 0.328 4.649 4.320 0.002 0.000 0.194 166 K C 0.243 176.683 176.600 -0.267 0.000 1.045 166 K CA 0.125 56.340 56.287 -0.120 0.000 1.026 166 K CB 0.639 33.127 32.500 -0.020 0.000 0.866 166 K HN 0.578 nan 8.250 nan 0.000 0.530 167 A N 0.669 123.231 122.820 -0.429 0.000 2.601 167 A HA 0.558 4.879 4.320 0.002 0.000 0.291 167 A C -2.030 175.170 177.584 -0.640 0.000 1.075 167 A CA -0.798 50.798 52.037 -0.736 0.000 0.671 167 A CB 0.939 18.984 19.000 -1.591 0.000 1.277 167 A HN 0.056 nan 8.150 nan 0.000 0.417 168 L N 1.064 121.919 121.223 -0.613 0.000 2.294 168 L HA 0.715 5.057 4.340 0.002 0.000 0.283 168 L C -1.234 175.469 176.870 -0.278 0.000 1.015 168 L CA -0.621 54.007 54.840 -0.354 0.000 0.831 168 L CB 1.124 43.038 42.059 -0.241 0.000 1.217 168 L HN 0.671 nan 8.230 nan 0.000 0.420 169 L N 5.949 127.062 121.223 -0.184 0.000 2.268 169 L HA 0.452 4.793 4.340 0.002 0.000 0.289 169 L C -1.173 175.745 176.870 0.080 0.000 1.064 169 L CA 0.318 55.113 54.840 -0.075 0.000 0.824 169 L CB 0.108 41.994 42.059 -0.288 0.000 1.202 169 L HN 0.560 nan 8.230 nan 0.000 0.433 170 F N 4.936 124.920 119.950 0.058 0.000 2.450 170 F HA 0.467 4.995 4.527 0.002 0.000 0.332 170 F C -0.238 175.759 175.800 0.327 0.000 1.093 170 F CA -0.642 57.469 58.000 0.186 0.000 1.003 170 F CB 1.278 40.402 39.000 0.206 0.000 1.151 170 F HN 0.489 nan 8.300 nan 0.000 0.474 171 C N 4.647 123.826 119.300 -0.201 0.000 2.301 171 C HA 0.759 5.220 4.460 0.002 0.000 0.323 171 C C -0.723 174.174 174.990 -0.155 0.000 1.265 171 C CA -0.218 58.739 59.018 -0.103 0.000 1.503 171 C CB -0.433 27.088 27.740 -0.365 0.000 2.195 171 C HN 0.756 nan 8.230 nan 0.000 0.477 172 S N 7.364 123.121 115.700 0.095 0.000 2.706 172 S HA 0.526 4.998 4.470 0.002 0.000 0.270 172 S C -2.975 171.820 174.600 0.326 0.000 1.163 172 S CA -0.666 57.705 58.200 0.286 0.000 1.042 172 S CB 1.352 64.904 63.200 0.587 0.000 1.079 172 S HN 0.612 nan 8.310 nan 0.000 0.474 173 P HA 0.101 nan 4.420 nan 0.000 0.269 173 P C -0.915 176.257 177.300 -0.213 0.000 1.217 173 P CA 0.117 63.165 63.100 -0.087 0.000 0.783 173 P CB 0.154 31.774 31.700 -0.134 0.000 0.898 174 H N 1.958 120.748 119.070 -0.467 0.000 2.705 174 H HA 0.215 4.772 4.556 0.002 0.000 0.291 174 H C 0.184 175.155 175.328 -0.594 0.000 1.085 174 H CA -0.398 55.388 56.048 -0.436 0.000 1.357 174 H CB -0.084 29.456 29.762 -0.370 0.000 1.419 174 H HN 0.188 nan 8.280 nan 0.000 0.462 175 N N 5.805 124.080 118.700 -0.710 0.000 2.499 175 N HA 0.101 4.842 4.740 0.002 0.000 0.281 175 N C -2.179 172.900 175.510 -0.718 0.000 1.098 175 N CA -2.338 50.280 53.050 -0.720 0.000 0.979 175 N CB 1.526 39.624 38.487 -0.648 0.000 1.121 175 N HN 0.436 nan 8.380 nan 0.000 0.466 176 P HA 0.054 nan 4.420 nan 0.000 0.274 176 P C 0.858 177.449 177.300 -1.182 0.000 1.352 176 P CA 0.133 62.550 63.100 -1.137 0.000 0.947 176 P CB 0.203 30.876 31.700 -1.712 0.000 1.437 177 V N -3.827 115.381 119.914 -1.177 0.000 3.461 177 V HA 0.364 4.486 4.120 0.002 0.000 0.267 177 V C 1.523 177.232 176.094 -0.641 0.000 1.186 177 V CA 0.905 62.529 62.300 -1.127 0.000 1.154 177 V CB -1.632 29.366 31.823 -1.376 0.000 0.802 177 V HN 0.243 nan 8.190 nan 0.000 0.474 178 G N 0.591 109.043 108.800 -0.580 0.000 2.153 178 G HA2 -0.255 3.707 3.960 0.002 0.000 0.252 178 G HA3 -0.255 3.707 3.960 0.002 0.000 0.252 178 G C 0.206 174.790 174.900 -0.527 0.000 0.994 178 G CA 0.282 45.099 45.100 -0.472 0.000 0.698 178 G HN 0.555 nan 8.290 nan 0.000 0.521 179 R N -0.352 119.740 120.500 -0.679 0.000 2.438 179 R HA 0.467 4.808 4.340 0.002 0.000 0.287 179 R C 0.059 175.809 176.300 -0.918 0.000 1.077 179 R CA -0.451 55.115 56.100 -0.890 0.000 1.034 179 R CB 1.350 30.832 30.300 -1.362 0.000 0.993 179 R HN 0.163 nan 8.270 nan 0.000 0.459 180 V N 5.107 124.605 119.914 -0.693 0.000 2.313 180 V HA 0.202 4.323 4.120 0.002 0.000 0.278 180 V C -0.357 175.530 176.094 -0.344 0.000 1.017 180 V CA -0.935 61.112 62.300 -0.421 0.000 0.823 180 V CB 0.677 32.406 31.823 -0.157 0.000 1.010 180 V HN 0.646 nan 8.190 nan 0.000 0.443 181 W N 4.714 125.999 121.300 -0.026 0.000 2.347 181 W HA 0.192 4.853 4.660 0.001 0.000 0.333 181 W C 0.931 177.436 176.519 -0.023 0.000 1.383 181 W CA -0.297 57.039 57.345 -0.015 0.000 1.283 181 W CB 0.290 29.753 29.460 0.005 0.000 1.253 181 W HN 0.380 nan 8.180 nan 0.000 0.563 182 K N 2.837 123.405 120.400 0.281 0.000 2.219 182 K HA 0.054 4.375 4.320 0.002 0.000 0.258 182 K C 1.151 177.812 176.600 0.102 0.000 1.008 182 K CA -0.467 55.920 56.287 0.167 0.000 0.928 182 K CB 0.751 33.358 32.500 0.177 0.000 0.983 182 K HN 0.428 nan 8.250 nan 0.000 0.484 183 K N 0.966 121.396 120.400 0.050 0.000 2.103 183 K HA -0.211 4.111 4.320 0.002 0.000 0.207 183 K C 1.462 178.064 176.600 0.002 0.000 1.048 183 K CA 1.718 58.010 56.287 0.009 0.000 0.930 183 K CB -0.030 32.475 32.500 0.009 0.000 0.716 183 K HN 0.510 nan 8.250 nan 0.000 0.444 184 D N 0.828 121.240 120.400 0.020 0.000 2.144 184 D HA -0.130 4.512 4.640 0.002 0.000 0.200 184 D C 1.428 177.711 176.300 -0.028 0.000 0.978 184 D CA 1.189 55.182 54.000 -0.010 0.000 0.833 184 D CB 0.218 41.016 40.800 -0.003 0.000 0.961 184 D HN 0.224 nan 8.370 nan 0.000 0.470 185 E N -0.236 120.001 120.200 0.063 0.000 2.072 185 E HA -0.099 4.252 4.350 0.002 0.000 0.191 185 E C 2.361 178.974 176.600 0.022 0.000 0.985 185 E CA 0.508 57.002 56.400 0.157 0.000 0.801 185 E CB -0.053 29.847 29.700 0.333 0.000 0.750 185 E HN 0.332 nan 8.360 nan 0.000 0.452 186 L N 1.048 122.212 121.223 -0.099 0.000 2.131 186 L HA -0.200 4.141 4.340 0.002 0.000 0.210 186 L C 2.591 179.434 176.870 -0.044 0.000 1.092 186 L CA 0.753 55.403 54.840 -0.316 0.000 0.759 186 L CB -0.314 41.460 42.059 -0.474 0.000 0.903 186 L HN 0.165 nan 8.230 nan 0.000 0.435 187 Q N 0.299 120.080 119.800 -0.032 0.000 2.046 187 Q HA -0.185 4.156 4.340 0.002 0.000 0.200 187 Q C 2.200 178.172 176.000 -0.047 0.000 0.975 187 Q CA 1.360 57.155 55.803 -0.014 0.000 0.836 187 Q CB -0.143 28.571 28.738 -0.040 0.000 0.896 187 Q HN 0.482 nan 8.270 nan 0.000 0.428 188 K N 0.350 120.670 120.400 -0.133 0.000 2.057 188 K HA -0.082 4.239 4.320 0.002 0.000 0.207 188 K C 2.195 178.763 176.600 -0.054 0.000 1.049 188 K CA 0.978 57.129 56.287 -0.227 0.000 0.931 188 K CB -0.132 31.939 32.500 -0.714 0.000 0.714 188 K HN 0.187 nan 8.250 nan 0.000 0.440 189 I N 1.059 121.665 120.570 0.059 0.000 2.252 189 I HA -0.259 3.913 4.170 0.002 0.000 0.245 189 I C 2.543 178.685 176.117 0.041 0.000 1.102 189 I CA 1.017 62.370 61.300 0.088 0.000 1.385 189 I CB -0.248 37.780 38.000 0.048 0.000 1.064 189 I HN 0.158 nan 8.210 nan 0.000 0.414 190 K N 1.205 121.663 120.400 0.097 0.000 2.063 190 K HA -0.242 4.080 4.320 0.002 0.000 0.208 190 K C 1.623 178.187 176.600 -0.060 0.000 1.048 190 K CA 2.034 58.315 56.287 -0.010 0.000 0.928 190 K CB -0.072 32.466 32.500 0.063 0.000 0.713 190 K HN 0.210 nan 8.250 nan 0.000 0.442 191 D N 0.898 121.273 120.400 -0.041 0.000 2.117 191 D HA -0.147 4.495 4.640 0.002 0.000 0.197 191 D C 2.001 178.267 176.300 -0.057 0.000 0.987 191 D CA 1.235 55.204 54.000 -0.053 0.000 0.829 191 D CB -0.172 40.594 40.800 -0.057 0.000 0.961 191 D HN 0.326 nan 8.370 nan 0.000 0.460 192 I N 0.490 121.031 120.570 -0.048 0.000 2.226 192 I HA -0.224 3.947 4.170 0.002 0.000 0.245 192 I C 2.403 178.472 176.117 -0.079 0.000 1.100 192 I CA 0.595 61.867 61.300 -0.047 0.000 1.374 192 I CB -0.152 37.838 38.000 -0.016 0.000 1.057 192 I HN -0.102 nan 8.210 nan 0.000 0.413 193 V N 1.103 120.951 119.914 -0.111 0.000 2.270 193 V HA -0.249 3.873 4.120 0.002 0.000 0.245 193 V C 2.338 178.351 176.094 -0.136 0.000 1.043 193 V CA 1.635 63.841 62.300 -0.156 0.000 1.014 193 V CB -0.473 31.206 31.823 -0.239 0.000 0.645 193 V HN 0.368 nan 8.190 nan 0.000 0.447 194 L N 0.222 121.373 121.223 -0.120 0.000 2.275 194 L HA -0.158 4.184 4.340 0.002 0.000 0.215 194 L C 2.498 179.323 176.870 -0.075 0.000 1.119 194 L CA 1.551 56.332 54.840 -0.098 0.000 0.790 194 L CB -0.611 41.398 42.059 -0.084 0.000 0.919 194 L HN 0.378 nan 8.230 nan 0.000 0.443 195 K N 0.493 120.852 120.400 -0.070 0.000 2.296 195 K HA -0.051 4.271 4.320 0.002 0.000 0.200 195 K C 1.064 177.630 176.600 -0.056 0.000 1.048 195 K CA 0.816 57.070 56.287 -0.055 0.000 0.966 195 K CB 0.291 32.762 32.500 -0.048 0.000 0.754 195 K HN 0.388 nan 8.250 nan 0.000 0.466 196 S N -0.617 115.041 115.700 -0.070 0.000 2.801 196 S HA 0.264 4.735 4.470 0.002 0.000 0.312 196 S C -0.039 174.514 174.600 -0.077 0.000 1.112 196 S CA -0.889 57.269 58.200 -0.069 0.000 0.943 196 S CB 1.137 64.291 63.200 -0.077 0.000 1.269 196 S HN 0.080 nan 8.310 nan 0.000 0.558 197 D N 0.456 120.811 120.400 -0.075 0.000 2.388 197 D HA 0.320 4.962 4.640 0.002 0.000 0.221 197 D C -0.108 176.131 176.300 -0.101 0.000 1.133 197 D CA -0.002 53.954 54.000 -0.073 0.000 0.831 197 D CB -0.141 40.630 40.800 -0.050 0.000 0.962 197 D HN 0.352 nan 8.370 nan 0.000 0.502 198 L N 0.861 122.003 121.223 -0.135 0.000 2.426 198 L HA 0.217 4.559 4.340 0.002 0.000 0.271 198 L C 0.657 177.389 176.870 -0.231 0.000 1.169 198 L CA -0.010 54.712 54.840 -0.196 0.000 0.836 198 L CB 1.007 42.938 42.059 -0.215 0.000 1.112 198 L HN -0.105 nan 8.230 nan 0.000 0.465 199 M N 2.789 122.206 119.600 -0.305 0.000 2.368 199 M HA 0.422 4.904 4.480 0.002 0.000 0.311 199 M C -1.086 174.949 176.300 -0.441 0.000 1.168 199 M CA -0.669 54.444 55.300 -0.310 0.000 1.044 199 M CB 1.644 34.096 32.600 -0.247 0.000 1.506 199 M HN 0.388 nan 8.290 nan 0.000 0.475 200 L N 3.158 124.188 121.223 -0.321 0.000 2.319 200 L HA 0.481 4.823 4.340 0.002 0.000 0.281 200 L C -2.123 174.755 176.870 0.013 0.000 1.005 200 L CA -0.050 54.617 54.840 -0.288 0.000 0.828 200 L CB 1.195 43.033 42.059 -0.367 0.000 1.227 200 L HN 0.580 nan 8.230 nan 0.000 0.415 201 W N 4.140 125.422 121.300 -0.030 0.000 2.322 201 W HA 0.470 5.131 4.660 0.002 0.000 0.321 201 W C 0.034 176.725 176.519 0.286 0.000 0.991 201 W CA -1.082 56.349 57.345 0.144 0.000 1.448 201 W CB 1.290 30.890 29.460 0.233 0.000 1.239 201 W HN 0.516 nan 8.180 nan 0.000 0.399 202 S N 2.497 118.485 115.700 0.480 0.000 2.420 202 S HA 0.123 4.595 4.470 0.002 0.000 0.313 202 S C -0.554 174.392 174.600 0.577 0.000 1.079 202 S CA -0.305 58.207 58.200 0.519 0.000 1.104 202 S CB 0.238 63.704 63.200 0.442 0.000 0.969 202 S HN 0.288 nan 8.310 nan 0.000 0.471 203 D N 4.035 124.741 120.400 0.511 0.000 2.380 203 D HA 0.166 4.807 4.640 0.002 0.000 0.230 203 D C -0.020 176.410 176.300 0.217 0.000 1.154 203 D CA -0.157 54.066 54.000 0.373 0.000 0.859 203 D CB 0.624 41.604 40.800 0.299 0.000 1.045 203 D HN 0.649 nan 8.370 nan 0.000 0.495 204 E N 3.917 124.173 120.200 0.094 0.000 2.815 204 E HA 0.113 4.464 4.350 0.002 0.000 0.211 204 E C 1.400 177.772 176.600 -0.381 0.000 1.004 204 E CA -0.236 56.123 56.400 -0.068 0.000 1.173 204 E CB 0.705 30.368 29.700 -0.062 0.000 1.163 204 E HN 0.535 nan 8.360 nan 0.000 0.449 205 I N 0.279 120.707 120.570 -0.238 0.000 2.454 205 I HA -0.256 3.915 4.170 0.002 0.000 0.254 205 I C 1.035 176.979 176.117 -0.288 0.000 1.156 205 I CA 1.430 62.539 61.300 -0.319 0.000 1.433 205 I CB 0.158 37.958 38.000 -0.334 0.000 1.082 205 I HN 0.262 nan 8.210 nan 0.000 0.432 206 H N 0.109 119.098 119.070 -0.136 0.000 2.524 206 H HA 0.048 4.606 4.556 0.003 0.000 0.280 206 H C 1.498 176.879 175.328 0.087 0.000 1.018 206 H CA 0.174 56.189 56.048 -0.056 0.000 1.165 206 H CB -0.390 29.280 29.762 -0.154 0.000 1.411 206 H HN 0.500 nan 8.280 nan 0.000 0.569 207 F N -0.814 119.095 119.950 -0.068 0.000 2.641 207 F HA -0.028 4.500 4.527 0.002 0.000 0.298 207 F C 0.407 176.232 175.800 0.042 0.000 1.146 207 F CA 0.034 57.857 58.000 -0.295 0.000 1.464 207 F CB 0.281 38.731 39.000 -0.915 0.000 1.101 207 F HN 0.062 nan 8.300 nan 0.000 0.585 208 D N 1.431 122.131 120.400 0.499 0.000 2.379 208 D HA 0.189 4.830 4.640 0.002 0.000 0.208 208 D C 0.673 177.083 176.300 0.182 0.000 1.065 208 D CA 0.280 54.462 54.000 0.303 0.000 0.848 208 D CB 0.570 41.635 40.800 0.442 0.000 0.949 208 D HN 0.372 nan 8.370 nan 0.000 0.509 209 L N 2.320 123.653 121.223 0.184 0.000 2.556 209 L HA 0.247 4.588 4.340 0.002 0.000 0.245 209 L C -0.499 176.430 176.870 0.097 0.000 1.174 209 L CA -0.179 54.744 54.840 0.138 0.000 1.117 209 L CB 0.477 42.640 42.059 0.173 0.000 1.409 209 L HN -0.267 nan 8.230 nan 0.000 0.411 210 I N 1.582 122.205 120.570 0.088 0.000 2.412 210 I HA 0.374 4.546 4.170 0.002 0.000 0.296 210 I C 0.441 176.613 176.117 0.093 0.000 0.987 210 I CA -0.685 60.669 61.300 0.089 0.000 1.180 210 I CB 1.711 39.783 38.000 0.119 0.000 1.340 210 I HN 0.299 nan 8.210 nan 0.000 0.455 211 M N 6.287 125.959 119.600 0.121 0.000 2.241 211 M HA 0.314 4.795 4.480 0.002 0.000 0.335 211 M C -2.135 174.289 176.300 0.206 0.000 1.122 211 M CA -2.289 53.103 55.300 0.154 0.000 1.164 211 M CB -0.447 32.254 32.600 0.167 0.000 1.459 211 M HN 0.137 nan 8.290 nan 0.000 0.461 212 P HA 0.118 nan 4.420 nan 0.000 0.263 212 P C 0.773 178.050 177.300 -0.040 0.000 1.175 212 P CA 1.204 64.323 63.100 0.033 0.000 0.761 212 P CB 0.393 32.098 31.700 0.009 0.000 0.794 213 G N 1.335 110.058 108.800 -0.129 0.000 2.317 213 G HA2 -0.246 3.716 3.960 0.002 0.000 0.227 213 G HA3 -0.246 3.716 3.960 0.002 0.000 0.227 213 G C -0.214 174.420 174.900 -0.443 0.000 1.042 213 G CA -0.413 44.491 45.100 -0.327 0.000 0.623 213 G HN 0.462 nan 8.290 nan 0.000 0.509 214 Y N 1.611 121.912 120.300 0.001 0.000 2.354 214 Y HA 0.657 5.209 4.550 0.003 0.000 0.322 214 Y C 0.520 176.429 175.900 0.015 0.000 1.253 214 Y CA -0.493 57.612 58.100 0.008 0.000 1.272 214 Y CB 0.954 39.417 38.460 0.006 0.000 1.255 214 Y HN 0.024 nan 8.280 nan 0.000 0.500 215 E N 1.185 121.489 120.200 0.173 0.000 2.241 215 E HA 0.114 4.465 4.350 0.002 0.000 0.263 215 E C -1.270 175.420 176.600 0.150 0.000 0.882 215 E CA -0.652 55.819 56.400 0.118 0.000 0.769 215 E CB 1.735 31.468 29.700 0.055 0.000 1.185 215 E HN 0.639 nan 8.360 nan 0.000 0.415 216 H N 2.068 121.196 119.070 0.097 0.000 2.525 216 H HA 0.335 4.892 4.556 0.002 0.000 0.339 216 H C -0.894 174.511 175.328 0.128 0.000 1.109 216 H CA 0.251 56.379 56.048 0.134 0.000 1.352 216 H CB 0.953 30.834 29.762 0.199 0.000 1.461 216 H HN 0.214 nan 8.280 nan 0.000 0.533 217 T N 5.687 119.967 114.554 -0.456 0.000 2.815 217 T HA 0.152 4.504 4.350 0.002 0.000 0.289 217 T C -0.174 174.320 174.700 -0.342 0.000 1.000 217 T CA -0.648 61.314 62.100 -0.230 0.000 0.958 217 T CB 1.045 69.829 68.868 -0.141 0.000 0.944 217 T HN 0.366 nan 8.240 nan 0.000 0.442 218 V N 5.470 125.335 119.914 -0.082 0.000 2.458 218 V HA 0.037 4.158 4.120 0.002 0.000 0.287 218 V C 1.467 177.496 176.094 -0.107 0.000 1.009 218 V CA 0.274 62.497 62.300 -0.128 0.000 1.091 218 V CB -0.617 30.816 31.823 -0.649 0.000 0.960 218 V HN 0.946 nan 8.190 nan 0.000 0.476 219 F N 3.523 123.385 119.950 -0.147 0.000 2.063 219 F HA -0.336 4.192 4.527 0.002 0.000 0.298 219 F C 2.473 178.195 175.800 -0.130 0.000 1.109 219 F CA 2.089 60.023 58.000 -0.110 0.000 1.212 219 F CB 0.262 39.233 39.000 -0.047 0.000 0.973 219 F HN 0.694 nan 8.300 nan 0.000 0.480 220 Q N -0.037 119.783 119.800 0.033 0.000 2.515 220 Q HA -0.102 4.240 4.340 0.002 0.000 0.212 220 Q C 1.468 177.508 176.000 0.067 0.000 0.970 220 Q CA 1.080 56.880 55.803 -0.004 0.000 0.941 220 Q CB -0.373 28.393 28.738 0.046 0.000 0.998 220 Q HN 0.376 nan 8.270 nan 0.000 0.518 221 S N 0.654 116.335 115.700 -0.031 0.000 2.558 221 S HA 0.012 4.483 4.470 0.002 0.000 0.217 221 S C 1.749 176.409 174.600 0.100 0.000 0.975 221 S CA 0.144 58.382 58.200 0.063 0.000 0.912 221 S CB -0.499 62.657 63.200 -0.074 0.000 0.776 221 S HN 0.639 nan 8.310 nan 0.000 0.526 222 I N -1.773 118.849 120.570 0.087 0.000 3.728 222 I HA 0.397 4.569 4.170 0.002 0.000 0.307 222 I C -0.043 176.115 176.117 0.069 0.000 1.276 222 I CA 0.033 61.382 61.300 0.081 0.000 1.285 222 I CB 0.149 38.205 38.000 0.092 0.000 1.038 222 I HN 0.091 nan 8.210 nan 0.000 0.445 223 D N 1.053 121.492 120.400 0.065 0.000 2.795 223 D HA 0.042 4.683 4.640 0.002 0.000 0.206 223 D C 0.257 176.582 176.300 0.042 0.000 1.278 223 D CA -0.180 53.843 54.000 0.040 0.000 0.839 223 D CB 1.652 42.456 40.800 0.007 0.000 1.700 223 D HN -0.071 nan 8.370 nan 0.000 0.549 224 E N 1.916 122.148 120.200 0.053 0.000 2.150 224 E HA -0.132 4.220 4.350 0.002 0.000 0.193 224 E C 1.338 177.943 176.600 0.007 0.000 0.985 224 E CA 1.188 57.624 56.400 0.060 0.000 0.814 224 E CB 0.321 30.066 29.700 0.075 0.000 0.752 224 E HN 0.489 nan 8.360 nan 0.000 0.466 225 Q N 0.323 120.116 119.800 -0.012 0.000 2.172 225 Q HA -0.066 4.276 4.340 0.002 0.000 0.200 225 Q C 2.081 178.037 176.000 -0.073 0.000 0.964 225 Q CA 0.464 56.243 55.803 -0.039 0.000 0.855 225 Q CB -0.240 28.476 28.738 -0.036 0.000 0.918 225 Q HN 0.161 nan 8.270 nan 0.000 0.444 226 L N 0.104 121.277 121.223 -0.083 0.000 2.027 226 L HA -0.014 4.328 4.340 0.002 0.000 0.206 226 L C 1.936 178.717 176.870 -0.147 0.000 1.074 226 L CA 1.992 56.744 54.840 -0.146 0.000 0.745 226 L CB -0.918 41.032 42.059 -0.181 0.000 0.898 226 L HN 0.159 nan 8.230 nan 0.000 0.433 227 A N -0.866 121.902 122.820 -0.087 0.000 2.024 227 A HA -0.230 4.091 4.320 0.002 0.000 0.220 227 A C 1.908 179.404 177.584 -0.147 0.000 1.164 227 A CA 1.818 53.811 52.037 -0.074 0.000 0.643 227 A CB -0.847 18.173 19.000 0.034 0.000 0.806 227 A HN 0.553 nan 8.150 nan 0.000 0.451 228 D N -0.172 120.150 120.400 -0.130 0.000 2.263 228 D HA -0.106 4.536 4.640 0.002 0.000 0.208 228 D C 1.328 177.536 176.300 -0.154 0.000 0.971 228 D CA 1.642 55.556 54.000 -0.144 0.000 0.867 228 D CB -0.034 40.709 40.800 -0.096 0.000 0.929 228 D HN 0.851 nan 8.370 nan 0.000 0.492 229 K N -0.815 119.490 120.400 -0.157 0.000 2.792 229 K HA 0.267 4.589 4.320 0.002 0.000 0.207 229 K C -0.412 176.078 176.600 -0.183 0.000 1.103 229 K CA -0.416 55.773 56.287 -0.164 0.000 1.048 229 K CB 0.640 33.054 32.500 -0.143 0.000 0.777 229 K HN -0.286 nan 8.250 nan 0.000 0.468 230 T N 1.403 115.845 114.554 -0.187 0.000 2.885 230 T HA 0.513 4.864 4.350 0.002 0.000 0.285 230 T C -0.572 174.020 174.700 -0.180 0.000 1.019 230 T CA -0.572 61.430 62.100 -0.165 0.000 1.010 230 T CB 1.537 70.303 68.868 -0.170 0.000 1.022 230 T HN 0.182 nan 8.240 nan 0.000 0.466 231 I N 2.424 122.897 120.570 -0.162 0.000 2.410 231 I HA 0.306 4.478 4.170 0.002 0.000 0.286 231 I C -0.154 175.713 176.117 -0.417 0.000 1.009 231 I CA -0.555 60.509 61.300 -0.394 0.000 1.111 231 I CB 1.818 39.461 38.000 -0.595 0.000 1.262 231 I HN 0.512 nan 8.210 nan 0.000 0.443 232 T N 6.450 120.801 114.554 -0.339 0.000 2.758 232 T HA 0.497 4.848 4.350 0.002 0.000 0.285 232 T C -0.462 174.089 174.700 -0.249 0.000 0.981 232 T CA -0.310 61.706 62.100 -0.141 0.000 0.965 232 T CB 0.362 69.320 68.868 0.149 0.000 0.927 232 T HN 0.082 nan 8.240 nan 0.000 0.448 233 F N 2.986 122.960 119.950 0.040 0.000 2.411 233 F HA 0.537 5.065 4.527 0.003 0.000 0.355 233 F C 1.266 177.031 175.800 -0.058 0.000 1.117 233 F CA -0.794 57.211 58.000 0.007 0.000 1.139 233 F CB 0.946 39.962 39.000 0.026 0.000 1.120 233 F HN 0.496 nan 8.300 nan 0.000 0.493 234 T N 0.380 114.993 114.554 0.098 0.000 2.883 234 T HA 0.966 5.317 4.350 0.002 0.000 0.296 234 T C -0.893 173.837 174.700 0.049 0.000 1.117 234 T CA -0.781 61.282 62.100 -0.063 0.000 1.006 234 T CB 2.100 70.948 68.868 -0.034 0.000 1.191 234 T HN 1.110 nan 8.240 nan 0.000 0.508 235 A N 1.460 124.306 122.820 0.044 0.000 2.583 235 A HA 0.762 5.084 4.320 0.002 0.000 0.292 235 A C -2.740 174.924 177.584 0.134 0.000 1.045 235 A CA -1.020 51.068 52.037 0.086 0.000 0.672 235 A CB 0.793 19.814 19.000 0.035 0.000 1.283 235 A HN 0.613 nan 8.150 nan 0.000 0.419 236 P HA 0.038 nan 4.420 nan 0.000 0.257 236 P C 1.212 178.631 177.300 0.199 0.000 1.241 236 P CA 1.182 64.385 63.100 0.171 0.000 0.816 236 P CB 0.340 31.953 31.700 -0.145 0.000 1.150 237 S N 1.139 116.891 115.700 0.086 0.000 2.359 237 S HA -0.169 4.302 4.470 0.002 0.000 0.223 237 S C 2.039 176.695 174.600 0.093 0.000 1.039 237 S CA 0.956 59.200 58.200 0.072 0.000 1.042 237 S CB -0.900 62.312 63.200 0.021 0.000 0.915 237 S HN 0.000 nan 8.310 nan 0.000 0.439 238 K N 1.139 121.556 120.400 0.027 0.000 2.057 238 K HA 0.033 4.355 4.320 0.002 0.000 0.206 238 K C 2.496 179.189 176.600 0.154 0.000 1.050 238 K CA 1.586 57.894 56.287 0.035 0.000 0.935 238 K CB -1.288 31.068 32.500 -0.241 0.000 0.715 238 K HN 0.543 nan 8.250 nan 0.000 0.439 239 T N 0.624 115.223 114.554 0.075 0.000 2.684 239 T HA -0.115 4.236 4.350 0.002 0.000 0.267 239 T C 1.284 175.862 174.700 -0.204 0.000 1.036 239 T CA 1.384 63.428 62.100 -0.093 0.000 1.148 239 T CB -0.199 68.502 68.868 -0.279 0.000 0.863 239 T HN 0.136 nan 8.240 nan 0.000 0.436 240 F N 0.773 120.867 119.950 0.239 0.000 2.668 240 F HA 0.421 4.950 4.527 0.003 0.000 0.301 240 F C 0.848 176.677 175.800 0.049 0.000 1.106 240 F CA -0.805 57.269 58.000 0.123 0.000 1.289 240 F CB -0.358 38.595 39.000 -0.078 0.000 1.006 240 F HN -0.017 nan 8.300 nan 0.000 0.535 241 N N 2.125 120.989 118.700 0.273 0.000 2.738 241 N HA -0.235 4.507 4.740 0.002 0.000 0.249 241 N C -0.203 175.381 175.510 0.123 0.000 1.047 241 N CA 0.840 54.020 53.050 0.216 0.000 0.707 241 N CB -1.262 37.378 38.487 0.254 0.000 0.937 241 N HN 0.614 nan 8.380 nan 0.000 0.545 242 I N -3.942 116.691 120.570 0.105 0.000 3.158 242 I HA 0.552 4.723 4.170 0.002 0.000 0.344 242 I C 1.289 177.425 176.117 0.031 0.000 1.459 242 I CA -0.315 61.011 61.300 0.043 0.000 0.956 242 I CB 0.372 38.373 38.000 0.002 0.000 1.793 242 I HN 0.112 nan 8.210 nan 0.000 0.522 243 A N 1.607 124.457 122.820 0.050 0.000 2.070 243 A HA 0.058 4.380 4.320 0.002 0.000 0.220 243 A C 2.068 179.663 177.584 0.018 0.000 1.159 243 A CA 1.566 53.624 52.037 0.036 0.000 0.656 243 A CB -0.716 18.319 19.000 0.058 0.000 0.800 243 A HN 0.672 nan 8.150 nan 0.000 0.453 244 G N -1.919 106.891 108.800 0.016 0.000 3.088 244 G HA2 0.237 4.199 3.960 0.002 0.000 0.212 244 G HA3 0.237 4.199 3.960 0.002 0.000 0.212 244 G C 0.903 175.793 174.900 -0.017 0.000 1.173 244 G CA 0.181 45.283 45.100 0.002 0.000 0.779 244 G HN 0.324 nan 8.290 nan 0.000 0.540 245 M N 0.387 119.970 119.600 -0.028 0.000 2.333 245 M HA 0.245 4.727 4.480 0.002 0.000 0.257 245 M C 1.423 177.677 176.300 -0.075 0.000 1.078 245 M CA -0.411 54.858 55.300 -0.053 0.000 1.005 245 M CB -0.161 32.401 32.600 -0.064 0.000 1.444 245 M HN 0.228 nan 8.290 nan 0.000 0.496 246 G N 3.370 112.135 108.800 -0.058 0.000 2.144 246 G HA2 -0.164 3.797 3.960 0.002 0.000 0.251 246 G HA3 -0.164 3.797 3.960 0.002 0.000 0.251 246 G C -0.333 174.496 174.900 -0.118 0.000 0.780 246 G CA 0.422 45.481 45.100 -0.069 0.000 1.183 246 G HN 0.448 nan 8.290 nan 0.000 0.345 247 M N 1.279 120.814 119.600 -0.108 0.000 2.234 247 M HA 0.586 5.067 4.480 0.002 0.000 0.267 247 M C -0.567 175.703 176.300 -0.049 0.000 1.022 247 M CA -0.814 54.396 55.300 -0.150 0.000 0.993 247 M CB 1.702 34.152 32.600 -0.249 0.000 1.836 247 M HN 0.242 nan 8.290 nan 0.000 0.479 248 S N 3.051 118.752 115.700 0.001 0.000 2.566 248 S HA 0.710 5.182 4.470 0.002 0.000 0.298 248 S C -0.877 173.802 174.600 0.131 0.000 1.083 248 S CA -0.943 57.302 58.200 0.076 0.000 0.978 248 S CB 1.523 64.787 63.200 0.108 0.000 1.073 248 S HN 0.676 nan 8.310 nan 0.000 0.491 249 N N 2.391 121.184 118.700 0.156 0.000 2.706 249 N HA 0.313 5.054 4.740 0.002 0.000 0.240 249 N C -1.154 174.437 175.510 0.135 0.000 1.039 249 N CA -0.329 52.830 53.050 0.182 0.000 0.888 249 N CB 0.699 39.316 38.487 0.217 0.000 1.128 249 N HN 0.447 nan 8.380 nan 0.000 0.512 250 I N 3.206 123.825 120.570 0.082 0.000 2.337 250 I HA 0.277 4.449 4.170 0.002 0.000 0.291 250 I C 0.439 176.498 176.117 -0.097 0.000 1.046 250 I CA -0.466 60.783 61.300 -0.085 0.000 1.324 250 I CB 0.414 38.273 38.000 -0.235 0.000 1.409 250 I HN 0.163 nan 8.210 nan 0.000 0.494 251 I N 7.913 128.446 120.570 -0.061 0.000 2.315 251 I HA 0.404 4.576 4.170 0.002 0.000 0.291 251 I C 0.195 176.262 176.117 -0.083 0.000 1.006 251 I CA -0.485 60.840 61.300 0.041 0.000 1.265 251 I CB 0.938 39.077 38.000 0.231 0.000 1.387 251 I HN 0.366 nan 8.210 nan 0.000 0.475 252 I N 6.372 126.867 120.570 -0.126 0.000 2.503 252 I HA 0.225 4.397 4.170 0.002 0.000 0.282 252 I C 1.147 176.983 176.117 -0.469 0.000 1.059 252 I CA -0.513 60.618 61.300 -0.281 0.000 1.081 252 I CB 2.072 39.894 38.000 -0.297 0.000 1.210 252 I HN 0.579 nan 8.210 nan 0.000 0.450 253 K N 4.776 124.701 120.400 -0.793 0.000 2.025 253 K HA -0.064 4.257 4.320 0.002 0.000 0.207 253 K C 1.009 177.120 176.600 -0.816 0.000 1.049 253 K CA 1.005 56.368 56.287 -1.541 0.000 0.933 253 K CB 0.151 31.730 32.500 -1.536 0.000 0.714 253 K HN 0.619 nan 8.250 nan 0.000 0.438 254 N N 1.328 119.752 118.700 -0.461 0.000 2.452 254 N HA -0.009 4.733 4.740 0.002 0.000 0.266 254 N C -2.150 173.265 175.510 -0.158 0.000 1.209 254 N CA -1.138 51.762 53.050 -0.250 0.000 0.929 254 N CB 1.416 39.799 38.487 -0.173 0.000 1.063 254 N HN 0.000 nan 8.380 nan 0.000 0.472 255 P HA -0.085 nan 4.420 nan 0.000 0.216 255 P C 0.309 177.618 177.300 0.014 0.000 1.150 255 P CA 1.207 64.292 63.100 -0.025 0.000 0.837 255 P CB 0.365 32.065 31.700 -0.000 0.000 0.786 256 D N -1.023 119.388 120.400 0.018 0.000 2.097 256 D HA -0.100 4.542 4.640 0.002 0.000 0.197 256 D C 1.899 178.272 176.300 0.121 0.000 0.984 256 D CA 0.966 55.001 54.000 0.059 0.000 0.826 256 D CB -0.676 40.155 40.800 0.052 0.000 0.973 256 D HN 0.130 nan 8.370 nan 0.000 0.460 257 I N 0.180 120.814 120.570 0.106 0.000 2.252 257 I HA -0.206 3.966 4.170 0.002 0.000 0.245 257 I C 2.479 178.738 176.117 0.237 0.000 1.102 257 I CA 0.762 62.184 61.300 0.203 0.000 1.385 257 I CB -0.162 37.804 38.000 -0.056 0.000 1.064 257 I HN -0.058 nan 8.210 nan 0.000 0.414 258 R N 1.294 121.842 120.500 0.080 0.000 2.083 258 R HA -0.210 4.131 4.340 0.002 0.000 0.237 258 R C 2.095 178.503 176.300 0.179 0.000 1.137 258 R CA 1.818 57.971 56.100 0.089 0.000 0.951 258 R CB -0.113 30.190 30.300 0.005 0.000 0.851 258 R HN 0.363 nan 8.270 nan 0.000 0.434 259 E N -0.543 119.736 120.200 0.132 0.000 2.204 259 E HA -0.137 4.215 4.350 0.002 0.000 0.194 259 E C 2.148 178.816 176.600 0.114 0.000 0.989 259 E CA 0.702 57.169 56.400 0.112 0.000 0.824 259 E CB 0.120 29.864 29.700 0.074 0.000 0.756 259 E HN 0.294 nan 8.360 nan 0.000 0.477 260 R N -0.262 120.332 120.500 0.156 0.000 2.093 260 R HA -0.053 4.288 4.340 0.002 0.000 0.224 260 R C 2.150 178.486 176.300 0.060 0.000 1.101 260 R CA 0.694 56.829 56.100 0.058 0.000 0.979 260 R CB -0.281 30.020 30.300 0.002 0.000 0.877 260 R HN 0.194 nan 8.270 nan 0.000 0.441 261 F N 1.765 121.795 119.950 0.133 0.000 2.146 261 F HA -0.173 4.355 4.527 0.002 0.000 0.298 261 F C 2.110 177.938 175.800 0.047 0.000 1.096 261 F CA 1.571 59.651 58.000 0.134 0.000 1.275 261 F CB -0.197 38.913 39.000 0.183 0.000 1.008 261 F HN -0.125 nan 8.300 nan 0.000 0.480 262 T N 1.422 116.097 114.554 0.203 0.000 2.777 262 T HA -0.209 4.142 4.350 0.002 0.000 0.266 262 T C 1.874 176.560 174.700 -0.024 0.000 1.040 262 T CA 1.804 63.958 62.100 0.090 0.000 1.141 262 T CB -0.335 68.615 68.868 0.135 0.000 0.868 262 T HN 0.436 nan 8.240 nan 0.000 0.444 263 K N 1.208 121.595 120.400 -0.022 0.000 2.026 263 K HA -0.042 4.280 4.320 0.002 0.000 0.208 263 K C 2.598 179.139 176.600 -0.099 0.000 1.048 263 K CA 1.743 58.001 56.287 -0.048 0.000 0.929 263 K CB -0.618 31.856 32.500 -0.043 0.000 0.713 263 K HN 0.170 nan 8.250 nan 0.000 0.439 264 S N 1.001 116.607 115.700 -0.156 0.000 2.368 264 S HA -0.166 4.306 4.470 0.002 0.000 0.225 264 S C 2.260 176.732 174.600 -0.214 0.000 1.030 264 S CA 1.086 59.168 58.200 -0.197 0.000 0.999 264 S CB -0.359 62.682 63.200 -0.265 0.000 0.844 264 S HN 0.443 nan 8.310 nan 0.000 0.459 265 R N 0.979 121.300 120.500 -0.297 0.000 2.096 265 R HA -0.109 4.233 4.340 0.002 0.000 0.235 265 R C 1.083 177.297 176.300 -0.143 0.000 1.127 265 R CA 2.041 57.982 56.100 -0.264 0.000 0.968 265 R CB -1.028 29.087 30.300 -0.309 0.000 0.861 265 R HN 0.398 nan 8.270 nan 0.000 0.440 266 D N 0.201 120.538 120.400 -0.104 0.000 2.350 266 D HA -0.058 4.584 4.640 0.002 0.000 0.216 266 D C 1.306 177.576 176.300 -0.050 0.000 0.968 266 D CA 1.117 55.081 54.000 -0.060 0.000 0.894 266 D CB 0.187 40.968 40.800 -0.031 0.000 0.909 266 D HN 0.412 nan 8.370 nan 0.000 0.520 267 A N 0.080 122.860 122.820 -0.066 0.000 2.169 267 A HA 0.113 4.434 4.320 0.002 0.000 0.210 267 A C 1.022 178.575 177.584 -0.050 0.000 1.168 267 A CA 0.531 52.538 52.037 -0.051 0.000 0.813 267 A CB 0.252 19.218 19.000 -0.056 0.000 0.861 267 A HN 0.204 nan 8.150 nan 0.000 0.481 268 T N -4.559 109.953 114.554 -0.069 0.000 2.965 268 T HA 0.577 4.929 4.350 0.002 0.000 0.306 268 T C 0.231 174.884 174.700 -0.077 0.000 0.991 268 T CA 0.399 62.460 62.100 -0.064 0.000 1.001 268 T CB 1.244 70.074 68.868 -0.064 0.000 0.984 268 T HN 0.622 nan 8.240 nan 0.000 0.446 269 S N 2.115 117.777 115.700 -0.063 0.000 1.405 269 S HA -0.073 4.399 4.470 0.002 0.000 0.247 269 S C 1.399 175.949 174.600 -0.083 0.000 0.689 269 S CA 1.503 59.661 58.200 -0.071 0.000 1.172 269 S CB -1.955 61.195 63.200 -0.083 0.000 1.331 269 S HN 2.635 nan 8.310 nan 0.000 0.501 270 G N 2.157 110.902 108.800 -0.091 0.000 2.782 270 G HA2 -0.188 3.773 3.960 0.002 0.000 0.228 270 G HA3 -0.188 3.773 3.960 0.002 0.000 0.228 270 G C -0.313 174.472 174.900 -0.191 0.000 1.372 270 G CA 0.088 45.124 45.100 -0.107 0.000 0.862 270 G HN 1.075 nan 8.290 nan 0.000 0.547 271 M N 1.102 120.533 119.600 -0.283 0.000 2.228 271 M HA 0.412 4.893 4.480 0.002 0.000 0.351 271 M C -1.953 173.919 176.300 -0.714 0.000 1.233 271 M CA -1.310 53.765 55.300 -0.375 0.000 1.129 271 M CB 0.721 33.159 32.600 -0.270 0.000 1.604 271 M HN 0.305 nan 8.290 nan 0.000 0.457 272 P HA 0.130 nan 4.420 nan 0.000 0.276 272 P C -1.081 176.113 177.300 -0.177 0.000 1.243 272 P CA 0.367 63.288 63.100 -0.299 0.000 0.768 272 P CB 0.057 31.647 31.700 -0.184 0.000 0.856 273 F N -0.289 119.759 119.950 0.163 0.000 2.639 273 F HA 0.096 4.625 4.527 0.003 0.000 0.302 273 F C 1.485 177.387 175.800 0.170 0.000 1.097 273 F CA -0.363 57.766 58.000 0.216 0.000 1.294 273 F CB 0.383 39.513 39.000 0.216 0.000 1.027 273 F HN 0.166 nan 8.300 nan 0.000 0.550 274 T N 0.087 114.764 114.554 0.205 0.000 2.961 274 T HA -0.053 4.299 4.350 0.002 0.000 0.270 274 T C 1.562 176.352 174.700 0.151 0.000 0.926 274 T CA 0.478 62.633 62.100 0.092 0.000 1.112 274 T CB 0.309 69.147 68.868 -0.049 0.000 0.926 274 T HN 0.339 nan 8.240 nan 0.000 0.612 275 T N 4.645 119.331 114.554 0.221 0.000 2.699 275 T HA -0.117 4.235 4.350 0.002 0.000 0.268 275 T C 1.809 176.660 174.700 0.251 0.000 1.036 275 T CA 1.675 63.947 62.100 0.285 0.000 1.147 275 T CB -0.333 68.663 68.868 0.214 0.000 0.862 275 T HN 0.685 nan 8.240 nan 0.000 0.446 276 L N 0.166 121.479 121.223 0.150 0.000 2.217 276 L HA 0.143 4.484 4.340 0.002 0.000 0.211 276 L C 3.014 179.876 176.870 -0.013 0.000 1.107 276 L CA 1.022 55.921 54.840 0.099 0.000 0.783 276 L CB -0.831 41.267 42.059 0.065 0.000 0.919 276 L HN 0.395 nan 8.230 nan 0.000 0.442 277 G N -0.607 108.146 108.800 -0.080 0.000 2.421 277 G HA2 -0.273 3.688 3.960 0.002 0.000 0.216 277 G HA3 -0.273 3.688 3.960 0.002 0.000 0.216 277 G C 1.330 176.084 174.900 -0.244 0.000 1.171 277 G CA 0.557 45.535 45.100 -0.204 0.000 0.775 277 G HN 0.265 nan 8.290 nan 0.000 0.543 278 Y N 0.644 120.860 120.300 -0.140 0.000 2.145 278 Y HA -0.074 4.478 4.550 0.003 0.000 0.286 278 Y C 2.831 178.662 175.900 -0.115 0.000 1.145 278 Y CA 1.630 59.570 58.100 -0.266 0.000 1.148 278 Y CB -0.081 38.133 38.460 -0.409 0.000 0.981 278 Y HN 0.112 nan 8.280 nan 0.000 0.507 279 K N 0.701 121.087 120.400 -0.023 0.000 2.097 279 K HA -0.101 4.220 4.320 0.002 0.000 0.205 279 K C 2.128 178.620 176.600 -0.181 0.000 1.050 279 K CA 1.229 57.390 56.287 -0.209 0.000 0.938 279 K CB -0.586 31.572 32.500 -0.570 0.000 0.718 279 K HN 0.214 nan 8.250 nan 0.000 0.442 280 A N 0.141 122.871 122.820 -0.151 0.000 1.908 280 A HA -0.221 4.101 4.320 0.002 0.000 0.218 280 A C 2.591 180.010 177.584 -0.276 0.000 1.181 280 A CA 1.854 53.776 52.037 -0.192 0.000 0.627 280 A CB -1.415 17.492 19.000 -0.155 0.000 0.818 280 A HN 0.593 nan 8.150 nan 0.000 0.445 281 C N -0.403 118.759 119.300 -0.230 0.000 2.429 281 C HA -0.097 4.365 4.460 0.002 0.000 0.277 281 C C 2.630 177.316 174.990 -0.506 0.000 1.262 281 C CA 1.570 60.339 59.018 -0.415 0.000 1.733 281 C CB -1.168 26.458 27.740 -0.190 0.000 2.010 281 C HN 0.758 nan 8.230 nan 0.000 0.483 282 E N 0.114 120.198 120.200 -0.194 0.000 2.051 282 E HA -0.180 4.172 4.350 0.002 0.000 0.192 282 E C 2.044 178.535 176.600 -0.182 0.000 0.991 282 E CA 1.713 58.028 56.400 -0.142 0.000 0.799 282 E CB -0.259 29.443 29.700 0.003 0.000 0.748 282 E HN 0.738 nan 8.360 nan 0.000 0.449 283 I N 0.677 121.116 120.570 -0.219 0.000 2.208 283 I HA -0.360 3.812 4.170 0.002 0.000 0.245 283 I C 2.614 178.552 176.117 -0.297 0.000 1.097 283 I CA 0.823 61.995 61.300 -0.212 0.000 1.363 283 I CB -0.345 37.528 38.000 -0.211 0.000 1.051 283 I HN 0.369 nan 8.210 nan 0.000 0.413 284 C N -0.039 118.945 119.300 -0.526 0.000 2.413 284 C HA -0.220 4.241 4.460 0.002 0.000 0.277 284 C C 2.743 177.352 174.990 -0.635 0.000 1.228 284 C CA 0.789 59.247 59.018 -0.933 0.000 1.731 284 C CB -1.126 25.633 27.740 -1.635 0.000 2.042 284 C HN 0.459 nan 8.230 nan 0.000 0.468 285 Y N 0.636 120.580 120.300 -0.593 0.000 2.224 285 Y HA -0.187 4.364 4.550 0.002 0.000 0.289 285 Y C 2.631 178.551 175.900 0.035 0.000 1.146 285 Y CA 0.929 58.799 58.100 -0.384 0.000 1.182 285 Y CB -0.196 38.056 38.460 -0.347 0.000 0.983 285 Y HN 0.421 nan 8.280 nan 0.000 0.524 286 K N -0.103 120.370 120.400 0.122 0.000 2.186 286 K HA -0.081 4.241 4.320 0.002 0.000 0.202 286 K C 1.227 177.890 176.600 0.105 0.000 1.052 286 K CA 1.215 57.573 56.287 0.118 0.000 0.965 286 K CB 0.080 32.612 32.500 0.054 0.000 0.746 286 K HN 0.405 nan 8.250 nan 0.000 0.457 287 E N -1.000 119.230 120.200 0.049 0.000 2.508 287 E HA 0.065 4.416 4.350 0.002 0.000 0.217 287 E C 0.637 177.306 176.600 0.115 0.000 0.896 287 E CA -0.033 56.410 56.400 0.072 0.000 1.118 287 E CB 0.773 30.488 29.700 0.024 0.000 1.133 287 E HN 0.128 nan 8.360 nan 0.000 0.526 288 C N 1.542 120.889 119.300 0.078 0.000 2.525 288 C HA 0.243 4.705 4.460 0.002 0.000 0.313 288 C C 2.093 177.368 174.990 0.476 0.000 1.311 288 C CA -0.208 58.931 59.018 0.201 0.000 1.725 288 C CB -1.157 26.561 27.740 -0.036 0.000 1.926 288 C HN 0.550 nan 8.230 nan 0.000 0.595 289 G N 1.579 110.629 108.800 0.417 0.000 2.418 289 G HA2 -0.175 3.787 3.960 0.002 0.000 0.217 289 G HA3 -0.175 3.787 3.960 0.002 0.000 0.217 289 G C 1.801 176.889 174.900 0.312 0.000 1.158 289 G CA 0.671 46.027 45.100 0.428 0.000 0.771 289 G HN 0.420 nan 8.290 nan 0.000 0.545 290 K N -0.221 120.345 120.400 0.277 0.000 2.097 290 K HA -0.102 4.219 4.320 0.002 0.000 0.205 290 K C 1.985 178.626 176.600 0.069 0.000 1.050 290 K CA 0.855 57.287 56.287 0.241 0.000 0.938 290 K CB -0.480 32.262 32.500 0.403 0.000 0.718 290 K HN 0.582 nan 8.250 nan 0.000 0.442 291 W N 1.737 122.848 121.300 -0.316 0.000 2.358 291 W HA -0.191 4.470 4.660 0.002 0.000 0.303 291 W C 1.873 178.340 176.519 -0.088 0.000 1.208 291 W CA 0.904 57.864 57.345 -0.642 0.000 1.274 291 W CB -0.295 28.839 29.460 -0.543 0.000 1.138 291 W HN 0.038 nan 8.180 nan 0.000 0.515 292 L N 1.280 122.664 121.223 0.268 0.000 2.083 292 L HA -0.209 4.133 4.340 0.002 0.000 0.209 292 L C 1.872 178.653 176.870 -0.147 0.000 1.083 292 L CA 2.362 57.242 54.840 0.067 0.000 0.752 292 L CB -1.134 41.096 42.059 0.285 0.000 0.899 292 L HN -0.073 nan 8.230 nan 0.000 0.433 293 D N -0.377 119.983 120.400 -0.067 0.000 2.097 293 D HA -0.139 4.502 4.640 0.002 0.000 0.195 293 D C 2.099 178.261 176.300 -0.229 0.000 0.989 293 D CA 1.513 55.455 54.000 -0.096 0.000 0.827 293 D CB -0.498 40.293 40.800 -0.014 0.000 0.966 293 D HN 0.514 nan 8.370 nan 0.000 0.456 294 G N 0.290 108.909 108.800 -0.301 0.000 2.408 294 G HA2 -0.258 3.703 3.960 0.002 0.000 0.217 294 G HA3 -0.258 3.703 3.960 0.002 0.000 0.217 294 G C 1.927 176.173 174.900 -1.090 0.000 1.150 294 G CA 0.917 45.726 45.100 -0.485 0.000 0.776 294 G HN 0.390 nan 8.290 nan 0.000 0.542 295 C N 0.334 118.895 119.300 -1.231 0.000 2.432 295 C HA 0.065 4.527 4.460 0.002 0.000 0.277 295 C C 2.869 177.474 174.990 -0.643 0.000 1.249 295 C CA 0.787 59.026 59.018 -1.298 0.000 1.725 295 C CB -1.014 26.096 27.740 -1.051 0.000 2.028 295 C HN 0.471 nan 8.230 nan 0.000 0.477 296 I N 0.663 120.995 120.570 -0.396 0.000 2.264 296 I HA -0.215 3.957 4.170 0.002 0.000 0.248 296 I C 2.628 178.633 176.117 -0.187 0.000 1.111 296 I CA 1.659 62.844 61.300 -0.191 0.000 1.382 296 I CB -0.471 37.464 38.000 -0.108 0.000 1.060 296 I HN 0.421 nan 8.210 nan 0.000 0.418 297 K N 0.299 120.543 120.400 -0.259 0.000 2.026 297 K HA -0.141 4.180 4.320 0.002 0.000 0.208 297 K C 2.064 178.547 176.600 -0.195 0.000 1.048 297 K CA 1.367 57.536 56.287 -0.197 0.000 0.929 297 K CB -0.236 32.141 32.500 -0.205 0.000 0.713 297 K HN 0.151 nan 8.250 nan 0.000 0.439 298 V N 1.806 121.523 119.914 -0.329 0.000 2.343 298 V HA -0.240 3.881 4.120 0.002 0.000 0.247 298 V C 2.168 178.222 176.094 -0.068 0.000 1.051 298 V CA 1.602 63.769 62.300 -0.222 0.000 1.036 298 V CB -0.442 31.156 31.823 -0.375 0.000 0.654 298 V HN 0.275 nan 8.190 nan 0.000 0.451 299 I N 0.484 121.014 120.570 -0.066 0.000 2.179 299 I HA -0.249 3.923 4.170 0.002 0.000 0.242 299 I C 2.409 178.550 176.117 0.039 0.000 1.088 299 I CA 2.068 63.388 61.300 0.033 0.000 1.357 299 I CB -0.475 37.562 38.000 0.063 0.000 1.051 299 I HN 0.368 nan 8.210 nan 0.000 0.409 300 D N 1.097 121.501 120.400 0.008 0.000 2.117 300 D HA -0.195 4.446 4.640 0.002 0.000 0.197 300 D C 2.142 178.461 176.300 0.031 0.000 0.987 300 D CA 1.400 55.416 54.000 0.026 0.000 0.829 300 D CB 0.088 40.893 40.800 0.009 0.000 0.961 300 D HN -0.007 nan 8.370 nan 0.000 0.460 301 K N 0.285 120.692 120.400 0.011 0.000 2.057 301 K HA -0.084 4.237 4.320 0.002 0.000 0.207 301 K C 1.873 178.503 176.600 0.050 0.000 1.049 301 K CA 0.821 57.123 56.287 0.024 0.000 0.931 301 K CB -0.564 31.941 32.500 0.007 0.000 0.714 301 K HN 0.239 nan 8.250 nan 0.000 0.440 302 N N 1.647 120.383 118.700 0.060 0.000 2.166 302 N HA -0.171 4.571 4.740 0.002 0.000 0.186 302 N C 1.843 177.413 175.510 0.099 0.000 1.019 302 N CA 1.310 54.410 53.050 0.082 0.000 0.856 302 N CB -0.246 38.298 38.487 0.094 0.000 0.993 302 N HN 0.474 nan 8.380 nan 0.000 0.426 303 Q N 0.479 120.339 119.800 0.099 0.000 2.167 303 Q HA -0.005 4.337 4.340 0.002 0.000 0.202 303 Q C 1.693 177.763 176.000 0.117 0.000 0.970 303 Q CA 1.075 56.947 55.803 0.114 0.000 0.855 303 Q CB -0.193 28.604 28.738 0.098 0.000 0.911 303 Q HN 0.241 nan 8.270 nan 0.000 0.438 304 R N 0.394 120.951 120.500 0.096 0.000 2.119 304 R HA 0.107 4.449 4.340 0.002 0.000 0.222 304 R C 2.252 178.615 176.300 0.104 0.000 1.088 304 R CA 1.152 57.308 56.100 0.093 0.000 0.984 304 R CB -0.141 30.202 30.300 0.070 0.000 0.884 304 R HN 0.305 nan 8.270 nan 0.000 0.447 305 I N 0.265 120.894 120.570 0.099 0.000 2.226 305 I HA -0.261 3.910 4.170 0.002 0.000 0.245 305 I C 2.109 178.309 176.117 0.138 0.000 1.100 305 I CA 1.186 62.546 61.300 0.100 0.000 1.374 305 I CB -0.206 37.839 38.000 0.075 0.000 1.057 305 I HN -0.021 nan 8.210 nan 0.000 0.413 306 V N 1.044 121.054 119.914 0.160 0.000 2.261 306 V HA -0.313 3.808 4.120 0.002 0.000 0.246 306 V C 2.533 178.838 176.094 0.353 0.000 1.047 306 V CA 2.079 64.524 62.300 0.242 0.000 1.015 306 V CB -0.748 31.243 31.823 0.281 0.000 0.642 306 V HN 0.420 nan 8.190 nan 0.000 0.446 307 K N 0.386 120.950 120.400 0.274 0.000 2.044 307 K HA -0.321 4.000 4.320 0.002 0.000 0.210 307 K C 1.948 178.679 176.600 0.217 0.000 1.049 307 K CA 2.521 58.959 56.287 0.251 0.000 0.927 307 K CB -0.414 32.181 32.500 0.157 0.000 0.713 307 K HN 0.574 nan 8.250 nan 0.000 0.443 308 D N -0.630 119.865 120.400 0.159 0.000 2.117 308 D HA -0.205 4.436 4.640 0.002 0.000 0.197 308 D C 1.811 178.161 176.300 0.082 0.000 0.987 308 D CA 1.101 55.164 54.000 0.105 0.000 0.829 308 D CB -0.163 40.689 40.800 0.087 0.000 0.961 308 D HN 0.313 nan 8.370 nan 0.000 0.460 309 F N 0.011 119.931 119.950 -0.050 0.000 2.091 309 F HA -0.173 4.355 4.527 0.002 0.000 0.299 309 F C 1.586 177.256 175.800 -0.216 0.000 1.103 309 F CA 1.554 59.444 58.000 -0.184 0.000 1.228 309 F CB -0.538 38.253 39.000 -0.348 0.000 0.984 309 F HN 0.003 nan 8.300 nan 0.000 0.477 310 F N 0.728 120.643 119.950 -0.058 0.000 2.259 310 F HA -0.063 4.466 4.527 0.004 0.000 0.298 310 F C 2.336 178.031 175.800 -0.175 0.000 1.088 310 F CA 1.295 59.191 58.000 -0.172 0.000 1.358 310 F CB -0.680 38.298 39.000 -0.037 0.000 1.040 310 F HN -0.001 nan 8.300 nan 0.000 0.505 311 E N -0.016 120.216 120.200 0.053 0.000 2.153 311 E HA -0.145 4.207 4.350 0.002 0.000 0.194 311 E C 2.238 178.791 176.600 -0.079 0.000 0.988 311 E CA 1.302 57.701 56.400 -0.001 0.000 0.811 311 E CB -0.200 29.511 29.700 0.019 0.000 0.746 311 E HN 0.242 nan 8.360 nan 0.000 0.466 312 V N 1.527 121.354 119.914 -0.144 0.000 2.599 312 V HA -0.099 4.023 4.120 0.002 0.000 0.245 312 V C 1.606 177.524 176.094 -0.294 0.000 1.046 312 V CA 1.220 63.411 62.300 -0.182 0.000 1.065 312 V CB -0.161 31.573 31.823 -0.149 0.000 0.703 312 V HN 0.262 nan 8.190 nan 0.000 0.464 313 N N -1.338 117.064 118.700 -0.498 0.000 2.510 313 N HA 0.071 4.812 4.740 0.002 0.000 0.186 313 N C 0.310 175.260 175.510 -0.932 0.000 1.051 313 N CA 0.579 53.200 53.050 -0.715 0.000 0.877 313 N CB 0.482 38.404 38.487 -0.941 0.000 1.183 313 N HN 0.473 nan 8.380 nan 0.000 0.443 314 H N -0.120 118.818 119.070 -0.221 0.000 2.490 314 H HA 0.242 4.800 4.556 0.002 0.000 0.230 314 H C -1.951 173.378 175.328 0.001 0.000 1.417 314 H CA -1.164 54.856 56.048 -0.046 0.000 1.449 314 H CB 1.818 31.623 29.762 0.072 0.000 1.649 314 H HN 0.008 nan 8.280 nan 0.000 0.519 315 P HA -0.227 nan 4.420 nan 0.000 0.218 315 P C 1.739 179.026 177.300 -0.021 0.000 1.146 315 P CA 1.299 64.395 63.100 -0.007 0.000 0.820 315 P CB 0.413 32.092 31.700 -0.035 0.000 0.778 316 E N -0.055 120.132 120.200 -0.021 0.000 2.347 316 E HA -0.086 4.265 4.350 0.002 0.000 0.196 316 E C 0.569 177.079 176.600 -0.150 0.000 1.008 316 E CA 0.524 56.885 56.400 -0.065 0.000 0.852 316 E CB -0.576 29.098 29.700 -0.044 0.000 0.783 316 E HN 0.281 nan 8.360 nan 0.000 0.505 317 I N 2.341 122.792 120.570 -0.198 0.000 2.365 317 I HA 0.171 4.342 4.170 0.002 0.000 0.291 317 I C 0.177 175.992 176.117 -0.504 0.000 1.004 317 I CA -0.657 60.331 61.300 -0.521 0.000 1.311 317 I CB 1.017 38.517 38.000 -0.834 0.000 1.401 317 I HN -0.254 nan 8.210 nan 0.000 0.491 318 K N 5.683 125.776 120.400 -0.511 0.000 2.274 318 K HA 0.653 4.974 4.320 0.002 0.000 0.262 318 K C -0.729 175.678 176.600 -0.323 0.000 0.961 318 K CA -0.583 55.520 56.287 -0.306 0.000 0.833 318 K CB 2.164 34.568 32.500 -0.161 0.000 1.102 318 K HN 0.662 nan 8.250 nan 0.000 0.436 319 A N 5.063 127.792 122.820 -0.151 0.000 2.842 319 A HA 0.442 4.763 4.320 0.002 0.000 0.339 319 A C -2.507 175.121 177.584 0.075 0.000 1.177 319 A CA -1.516 50.503 52.037 -0.030 0.000 0.797 319 A CB 0.279 19.351 19.000 0.121 0.000 1.094 319 A HN 0.307 nan 8.150 nan 0.000 0.474 320 P HA 0.240 nan 4.420 nan 0.000 0.272 320 P C 0.007 177.368 177.300 0.102 0.000 1.223 320 P CA -0.160 63.000 63.100 0.101 0.000 0.784 320 P CB 0.605 32.382 31.700 0.127 0.000 0.923 321 L N 2.361 123.642 121.223 0.096 0.000 2.467 321 L HA 0.232 4.573 4.340 0.002 0.000 0.270 321 L C 0.999 177.890 176.870 0.035 0.000 1.205 321 L CA -0.127 54.762 54.840 0.081 0.000 0.828 321 L CB -0.273 41.846 42.059 0.101 0.000 1.101 321 L HN 0.342 nan 8.230 nan 0.000 0.479 322 I N -1.711 118.850 120.570 -0.014 0.000 2.947 322 I HA 0.331 4.503 4.170 0.002 0.000 0.314 322 I C 0.377 176.337 176.117 -0.262 0.000 1.028 322 I CA -0.738 60.485 61.300 -0.128 0.000 1.077 322 I CB 1.562 39.489 38.000 -0.121 0.000 1.274 322 I HN 0.622 nan 8.210 nan 0.000 0.485 323 E N 1.993 121.907 120.200 -0.477 0.000 2.251 323 E HA 0.299 4.650 4.350 0.002 0.000 0.194 323 E C 0.682 177.063 176.600 -0.364 0.000 0.964 323 E CA 0.145 56.045 56.400 -0.832 0.000 0.868 323 E CB 0.632 29.667 29.700 -1.108 0.000 0.828 323 E HN 0.887 nan 8.360 nan 0.000 0.481 324 G N 0.799 109.432 108.800 -0.279 0.000 2.682 324 G HA2 0.464 4.425 3.960 0.002 0.000 0.290 324 G HA3 0.464 4.425 3.960 0.002 0.000 0.290 324 G C -0.607 174.175 174.900 -0.196 0.000 1.425 324 G CA -0.072 44.931 45.100 -0.162 0.000 0.807 324 G HN 0.128 nan 8.290 nan 0.000 0.482 325 T N -3.296 111.174 114.554 -0.140 0.000 0.541 325 T HA -0.247 4.105 4.350 0.002 0.000 0.774 325 T C 0.242 174.896 174.700 -0.076 0.000 0.992 325 T CA 1.239 63.209 62.100 -0.217 0.000 4.077 325 T CB -1.259 67.267 68.868 -0.571 0.000 2.303 325 T HN 2.223 nan 8.240 nan 0.000 0.398 326 Y N -0.127 120.183 120.300 0.017 0.000 2.658 326 Y HA 0.719 5.271 4.550 0.002 0.000 0.276 326 Y C 0.355 176.273 175.900 0.030 0.000 1.167 326 Y CA -1.349 56.774 58.100 0.037 0.000 1.230 326 Y CB 0.176 38.687 38.460 0.084 0.000 1.144 326 Y HN 0.587 nan 8.280 nan 0.000 0.529 327 L N 2.597 123.812 121.223 -0.013 0.000 2.294 327 L HA 0.405 4.746 4.340 0.002 0.000 0.283 327 L C -0.341 176.526 176.870 -0.005 0.000 1.015 327 L CA -0.647 54.197 54.840 0.005 0.000 0.831 327 L CB 1.665 43.636 42.059 -0.147 0.000 1.217 327 L HN 0.297 nan 8.230 nan 0.000 0.420 328 Q N 3.186 123.041 119.800 0.093 0.000 2.235 328 Q HA 0.190 4.532 4.340 0.002 0.000 0.250 328 Q C -1.311 174.809 176.000 0.200 0.000 0.909 328 Q CA -0.514 55.356 55.803 0.111 0.000 0.910 328 Q CB 1.744 30.559 28.738 0.128 0.000 1.223 328 Q HN 0.643 nan 8.270 nan 0.000 0.432 329 W N 7.228 128.483 121.300 -0.076 0.000 2.283 329 W HA 0.412 5.073 4.660 0.002 0.000 0.317 329 W C -1.388 175.166 176.519 0.057 0.000 1.042 329 W CA -0.777 56.540 57.345 -0.047 0.000 1.348 329 W CB 0.508 29.892 29.460 -0.127 0.000 1.216 329 W HN 0.579 nan 8.180 nan 0.000 0.404 330 I N 5.137 125.655 120.570 -0.086 0.000 2.336 330 I HA 0.032 4.203 4.170 0.002 0.000 0.292 330 I C 0.119 176.046 176.117 -0.317 0.000 0.991 330 I CA -0.310 60.853 61.300 -0.230 0.000 1.227 330 I CB 1.189 39.024 38.000 -0.276 0.000 1.366 330 I HN 0.226 nan 8.210 nan 0.000 0.466 331 D N 6.195 126.337 120.400 -0.429 0.000 2.393 331 D HA 0.167 4.808 4.640 0.002 0.000 0.232 331 D C 0.024 175.938 176.300 -0.644 0.000 1.192 331 D CA -0.009 53.576 54.000 -0.691 0.000 0.882 331 D CB 0.411 40.906 40.800 -0.509 0.000 1.038 331 D HN 0.295 nan 8.370 nan 0.000 0.499 332 F N 2.150 121.755 119.950 -0.575 0.000 2.693 332 F HA 0.263 4.791 4.527 0.001 0.000 0.303 332 F C 2.132 177.740 175.800 -0.320 0.000 1.097 332 F CA -0.325 57.450 58.000 -0.374 0.000 1.330 332 F CB 0.216 39.060 39.000 -0.259 0.000 1.067 332 F HN 0.262 nan 8.300 nan 0.000 0.565 333 R N 0.297 120.634 120.500 -0.271 0.000 2.185 333 R HA -0.207 4.135 4.340 0.002 0.000 0.247 333 R C 2.272 178.495 176.300 -0.128 0.000 1.159 333 R CA 1.245 57.221 56.100 -0.206 0.000 0.988 333 R CB -0.491 29.645 30.300 -0.273 0.000 0.871 333 R HN 0.283 nan 8.270 nan 0.000 0.458 334 A N 0.649 123.386 122.820 -0.137 0.000 2.172 334 A HA -0.047 4.274 4.320 0.002 0.000 0.216 334 A C 1.927 179.472 177.584 -0.065 0.000 1.154 334 A CA 0.751 52.730 52.037 -0.096 0.000 0.701 334 A CB -0.273 18.664 19.000 -0.105 0.000 0.789 334 A HN 0.210 nan 8.150 nan 0.000 0.465 335 L N -1.382 119.812 121.223 -0.049 0.000 2.395 335 L HA -0.040 4.301 4.340 0.002 0.000 0.218 335 L C 0.327 177.158 176.870 -0.065 0.000 1.130 335 L CA 0.262 55.075 54.840 -0.045 0.000 0.826 335 L CB -0.126 41.923 42.059 -0.016 0.000 0.941 335 L HN 0.229 nan 8.230 nan 0.000 0.451 336 K N 0.463 120.828 120.400 -0.058 0.000 3.150 336 K HA -0.174 4.148 4.320 0.002 0.000 0.267 336 K C -0.428 176.134 176.600 -0.063 0.000 1.028 336 K CA 1.174 57.428 56.287 -0.054 0.000 0.753 336 K CB -1.852 30.619 32.500 -0.049 0.000 1.288 336 K HN 0.367 nan 8.250 nan 0.000 0.473 337 M N 1.223 120.784 119.600 -0.066 0.000 2.253 337 M HA 0.129 4.610 4.480 0.002 0.000 0.314 337 M C 0.255 176.521 176.300 -0.056 0.000 1.019 337 M CA -0.933 54.321 55.300 -0.078 0.000 0.932 337 M CB 1.818 34.351 32.600 -0.111 0.000 1.606 337 M HN 0.134 nan 8.290 nan 0.000 0.430 338 D N 1.725 122.083 120.400 -0.071 0.000 2.362 338 D HA -0.068 4.574 4.640 0.002 0.000 0.238 338 D C 1.308 177.550 176.300 -0.096 0.000 1.212 338 D CA 0.173 54.128 54.000 -0.074 0.000 0.902 338 D CB 0.410 41.125 40.800 -0.141 0.000 1.180 338 D HN 0.710 nan 8.370 nan 0.000 0.445 339 H N 0.398 119.403 119.070 -0.109 0.000 2.422 339 H HA -0.114 4.443 4.556 0.001 0.000 0.298 339 H C 0.853 176.068 175.328 -0.188 0.000 1.098 339 H CA 0.962 56.929 56.048 -0.136 0.000 1.315 339 H CB -0.133 29.511 29.762 -0.197 0.000 1.382 339 H HN 0.260 nan 8.280 nan 0.000 0.523 340 K N 1.241 121.311 120.400 -0.549 0.000 2.057 340 K HA 0.094 4.416 4.320 0.002 0.000 0.206 340 K C 2.550 179.064 176.600 -0.142 0.000 1.050 340 K CA 1.155 57.238 56.287 -0.341 0.000 0.935 340 K CB -0.618 31.656 32.500 -0.378 0.000 0.715 340 K HN 0.409 nan 8.250 nan 0.000 0.439 341 A N 1.285 124.024 122.820 -0.136 0.000 1.930 341 A HA -0.113 4.208 4.320 0.002 0.000 0.217 341 A C 2.313 179.897 177.584 0.000 0.000 1.175 341 A CA 1.505 53.505 52.037 -0.061 0.000 0.627 341 A CB -0.419 18.532 19.000 -0.081 0.000 0.815 341 A HN 0.193 nan 8.150 nan 0.000 0.443 342 M N -1.081 118.510 119.600 -0.014 0.000 2.067 342 M HA -0.195 4.286 4.480 0.002 0.000 0.260 342 M C 2.251 178.594 176.300 0.072 0.000 1.069 342 M CA 2.132 57.442 55.300 0.017 0.000 1.117 342 M CB -0.453 32.136 32.600 -0.019 0.000 1.334 342 M HN 0.649 nan 8.290 nan 0.000 0.407 343 E N 0.562 120.805 120.200 0.073 0.000 2.070 343 E HA -0.299 4.052 4.350 0.002 0.000 0.197 343 E C 1.823 178.452 176.600 0.047 0.000 1.004 343 E CA 1.865 58.315 56.400 0.084 0.000 0.805 343 E CB 0.008 29.802 29.700 0.158 0.000 0.744 343 E HN 0.361 nan 8.360 nan 0.000 0.451 344 E N 0.092 120.339 120.200 0.079 0.000 2.058 344 E HA -0.214 4.138 4.350 0.002 0.000 0.194 344 E C 1.765 178.448 176.600 0.138 0.000 0.997 344 E CA 1.503 57.982 56.400 0.131 0.000 0.801 344 E CB -0.607 29.136 29.700 0.073 0.000 0.746 344 E HN 0.405 nan 8.360 nan 0.000 0.450 345 F N 0.258 120.186 119.950 -0.037 0.000 2.102 345 F HA -0.167 4.362 4.527 0.004 0.000 0.298 345 F C 1.994 177.716 175.800 -0.130 0.000 1.105 345 F CA 1.660 59.623 58.000 -0.062 0.000 1.239 345 F CB -0.265 38.692 39.000 -0.072 0.000 0.991 345 F HN 0.045 nan 8.300 nan 0.000 0.474 346 M N 0.263 119.753 119.600 -0.184 0.000 2.086 346 M HA -0.195 4.287 4.480 0.002 0.000 0.261 346 M C 2.407 178.309 176.300 -0.663 0.000 1.067 346 M CA 1.667 56.713 55.300 -0.424 0.000 1.116 346 M CB -1.405 31.029 32.600 -0.276 0.000 1.348 346 M HN 0.255 nan 8.290 nan 0.000 0.407 347 I N -1.205 119.000 120.570 -0.608 0.000 2.202 347 I HA -0.290 3.881 4.170 0.002 0.000 0.242 347 I C 2.020 177.671 176.117 -0.778 0.000 1.091 347 I CA 1.421 62.175 61.300 -0.909 0.000 1.368 347 I CB -0.425 37.181 38.000 -0.657 0.000 1.058 347 I HN 0.359 nan 8.210 nan 0.000 0.410 348 H N -0.396 118.479 119.070 -0.325 0.000 2.553 348 H HA 0.112 4.669 4.556 0.002 0.000 0.276 348 H C 1.868 177.037 175.328 -0.266 0.000 0.979 348 H CA 0.376 56.291 56.048 -0.222 0.000 1.268 348 H CB 0.359 30.047 29.762 -0.123 0.000 1.450 348 H HN -0.014 nan 8.280 nan 0.000 0.527 349 K N 0.204 120.403 120.400 -0.335 0.000 2.214 349 K HA 0.308 4.629 4.320 0.002 0.000 0.201 349 K C 1.864 178.160 176.600 -0.508 0.000 1.049 349 K CA 0.954 56.980 56.287 -0.435 0.000 0.978 349 K CB 0.194 32.287 32.500 -0.678 0.000 0.842 349 K HN 0.198 nan 8.250 nan 0.000 0.474 350 A N 0.575 122.977 122.820 -0.697 0.000 2.169 350 A HA 0.024 4.346 4.320 0.002 0.000 0.210 350 A C 0.418 177.749 177.584 -0.421 0.000 1.168 350 A CA 0.143 51.875 52.037 -0.508 0.000 0.813 350 A CB -0.026 18.657 19.000 -0.528 0.000 0.861 350 A HN 0.375 nan 8.150 nan 0.000 0.481 351 Q N -1.308 118.189 119.800 -0.504 0.000 2.434 351 Q HA -0.192 4.150 4.340 0.002 0.000 0.299 351 Q C -0.504 175.198 176.000 -0.497 0.000 1.286 351 Q CA 0.858 56.379 55.803 -0.471 0.000 0.872 351 Q CB -1.400 27.235 28.738 -0.172 0.000 1.193 351 Q HN 0.755 nan 8.270 nan 0.000 0.466 352 I N 0.303 120.414 120.570 -0.765 0.000 2.389 352 I HA 0.329 4.500 4.170 0.002 0.000 0.288 352 I C -0.762 174.757 176.117 -0.997 0.000 0.999 352 I CA -0.940 59.927 61.300 -0.720 0.000 1.129 352 I CB 0.638 38.182 38.000 -0.759 0.000 1.288 352 I HN -0.038 nan 8.210 nan 0.000 0.444 353 F N 8.219 127.838 119.950 -0.551 0.000 2.303 353 F HA 0.417 4.945 4.527 0.003 0.000 0.368 353 F C -0.262 175.395 175.800 -0.238 0.000 1.105 353 F CA -0.433 57.337 58.000 -0.383 0.000 1.153 353 F CB 0.147 38.954 39.000 -0.321 0.000 1.362 353 F HN 0.231 nan 8.300 nan 0.000 0.511 354 F N 0.384 120.350 119.950 0.028 0.000 2.321 354 F HA 0.345 4.874 4.527 0.002 0.000 0.318 354 F C 0.494 176.359 175.800 0.108 0.000 1.129 354 F CA -1.195 56.853 58.000 0.079 0.000 1.074 354 F CB 0.451 39.483 39.000 0.053 0.000 1.432 354 F HN 0.122 nan 8.300 nan 0.000 0.502 355 D N 0.683 121.331 120.400 0.415 0.000 2.443 355 D HA 0.142 4.784 4.640 0.002 0.000 0.221 355 D C -0.667 175.824 176.300 0.318 0.000 1.097 355 D CA -0.290 53.904 54.000 0.323 0.000 0.865 355 D CB 0.227 41.310 40.800 0.471 0.000 1.034 355 D HN 0.184 nan 8.370 nan 0.000 0.511 356 E N 1.373 121.656 120.200 0.139 0.000 2.652 356 E HA -0.013 4.338 4.350 0.002 0.000 0.255 356 E C 1.502 178.177 176.600 0.126 0.000 0.952 356 E CA 0.146 56.610 56.400 0.107 0.000 0.947 356 E CB 0.785 30.526 29.700 0.069 0.000 0.912 356 E HN 0.637 nan 8.360 nan 0.000 0.489 357 G N 3.501 112.438 108.800 0.229 0.000 2.505 357 G HA2 -0.346 3.616 3.960 0.002 0.000 0.220 357 G HA3 -0.346 3.616 3.960 0.002 0.000 0.220 357 G C 1.300 176.453 174.900 0.421 0.000 1.145 357 G CA 1.372 46.703 45.100 0.386 0.000 0.761 357 G HN 0.745 nan 8.290 nan 0.000 0.571 358 Y N 1.312 121.691 120.300 0.131 0.000 2.403 358 Y HA -0.022 4.531 4.550 0.005 0.000 0.291 358 Y C 2.299 178.130 175.900 -0.115 0.000 1.143 358 Y CA 0.866 58.936 58.100 -0.049 0.000 1.257 358 Y CB -0.576 37.679 38.460 -0.341 0.000 0.984 358 Y HN 0.349 nan 8.280 nan 0.000 0.550 359 I N -3.027 117.085 120.570 -0.763 0.000 2.916 359 I HA -0.069 4.103 4.170 0.002 0.000 0.267 359 I C 0.801 176.494 176.117 -0.707 0.000 1.263 359 I CA 1.075 61.851 61.300 -0.874 0.000 1.471 359 I CB -0.707 36.608 38.000 -1.142 0.000 1.089 359 I HN 0.096 nan 8.210 nan 0.000 0.468 360 F N 2.417 122.300 119.950 -0.111 0.000 2.765 360 F HA 0.538 5.066 4.527 0.001 0.000 0.302 360 F C 1.266 177.037 175.800 -0.048 0.000 1.111 360 F CA 0.511 58.495 58.000 -0.027 0.000 1.359 360 F CB 0.194 39.227 39.000 0.054 0.000 1.097 360 F HN 0.310 nan 8.300 nan 0.000 0.577 361 G N -0.014 108.774 108.800 -0.021 0.000 2.362 361 G HA2 -0.148 3.814 3.960 0.002 0.000 0.656 361 G HA3 -0.148 3.814 3.960 0.002 0.000 0.656 361 G C -0.454 174.518 174.900 0.120 0.000 1.376 361 G CA -0.803 44.322 45.100 0.042 0.000 0.971 361 G HN -0.082 nan 8.290 nan 0.000 0.636 362 D N 0.009 120.478 120.400 0.115 0.000 2.265 362 D HA -0.039 4.603 4.640 0.002 0.000 0.208 362 D C 2.455 178.857 176.300 0.171 0.000 0.977 362 D CA 1.899 55.963 54.000 0.106 0.000 0.871 362 D CB -0.358 40.499 40.800 0.096 0.000 0.925 362 D HN 0.785 nan 8.370 nan 0.000 0.485 363 G N 0.001 108.926 108.800 0.208 0.000 2.679 363 G HA2 -0.048 3.913 3.960 0.002 0.000 0.212 363 G HA3 -0.048 3.913 3.960 0.002 0.000 0.212 363 G C 1.440 176.534 174.900 0.324 0.000 1.137 363 G CA 0.670 45.918 45.100 0.247 0.000 0.787 363 G HN 0.378 nan 8.290 nan 0.000 0.534 364 G N 0.031 109.049 108.800 0.364 0.000 3.088 364 G HA2 0.260 4.222 3.960 0.002 0.000 0.217 364 G HA3 0.260 4.222 3.960 0.002 0.000 0.217 364 G C 0.550 175.735 174.900 0.475 0.000 1.159 364 G CA -0.528 44.893 45.100 0.535 0.000 0.760 364 G HN 0.376 nan 8.290 nan 0.000 0.550 365 I N 1.214 121.987 120.570 0.338 0.000 2.668 365 I HA 0.238 4.409 4.170 0.002 0.000 0.285 365 I C 1.576 177.843 176.117 0.250 0.000 1.168 365 I CA 1.481 62.912 61.300 0.219 0.000 1.424 365 I CB 0.755 38.812 38.000 0.095 0.000 1.377 365 I HN 0.290 nan 8.210 nan 0.000 0.560 366 G N 5.035 113.920 108.800 0.142 0.000 2.213 366 G HA2 -0.254 3.708 3.960 0.002 0.000 0.236 366 G HA3 -0.254 3.708 3.960 0.002 0.000 0.236 366 G C 0.007 174.763 174.900 -0.241 0.000 0.991 366 G CA -0.555 44.514 45.100 -0.051 0.000 0.629 366 G HN 0.438 nan 8.290 nan 0.000 0.517 367 F N 0.897 120.726 119.950 -0.202 0.000 2.457 367 F HA 0.803 5.331 4.527 0.001 0.000 0.330 367 F C 0.455 175.959 175.800 -0.493 0.000 1.069 367 F CA -0.823 56.846 58.000 -0.551 0.000 1.009 367 F CB 1.296 39.468 39.000 -1.378 0.000 1.276 367 F HN -0.143 nan 8.300 nan 0.000 0.492 368 E N 0.834 120.805 120.200 -0.382 0.000 2.275 368 E HA 0.265 4.617 4.350 0.002 0.000 0.270 368 E C -1.212 175.213 176.600 -0.291 0.000 0.882 368 E CA -0.849 55.354 56.400 -0.329 0.000 0.758 368 E CB 2.785 32.135 29.700 -0.584 0.000 1.195 368 E HN 0.475 nan 8.360 nan 0.000 0.419 369 R N 3.330 123.846 120.500 0.027 0.000 2.255 369 R HA 0.488 4.830 4.340 0.002 0.000 0.326 369 R C -0.475 175.923 176.300 0.163 0.000 0.986 369 R CA -0.407 55.828 56.100 0.225 0.000 0.847 369 R CB 0.717 31.258 30.300 0.401 0.000 1.111 369 R HN 0.572 nan 8.270 nan 0.000 0.452 370 I N 4.084 124.730 120.570 0.128 0.000 2.377 370 I HA 0.194 4.365 4.170 0.002 0.000 0.293 370 I C -0.653 175.631 176.117 0.277 0.000 0.987 370 I CA -0.804 60.665 61.300 0.282 0.000 1.185 370 I CB 1.400 39.559 38.000 0.266 0.000 1.341 370 I HN 0.596 nan 8.210 nan 0.000 0.455 371 N N 7.809 126.690 118.700 0.302 0.000 2.402 371 N HA 0.148 4.889 4.740 0.002 0.000 0.252 371 N C 0.441 176.076 175.510 0.208 0.000 1.118 371 N CA 0.011 53.239 53.050 0.298 0.000 0.945 371 N CB 0.840 39.488 38.487 0.269 0.000 1.147 371 N HN 0.700 nan 8.380 nan 0.000 0.495 372 L N 1.844 123.206 121.223 0.232 0.000 2.552 372 L HA 0.105 4.447 4.340 0.002 0.000 0.227 372 L C 1.177 178.047 176.870 -0.000 0.000 1.146 372 L CA 0.057 54.978 54.840 0.135 0.000 0.858 372 L CB -0.197 41.965 42.059 0.171 0.000 0.969 372 L HN 0.498 nan 8.230 nan 0.000 0.451 373 A N 0.988 123.683 122.820 -0.208 0.000 3.048 373 A HA 0.583 4.904 4.320 0.002 0.000 0.264 373 A C 0.448 177.551 177.584 -0.801 0.000 1.796 373 A CA 0.340 52.072 52.037 -0.507 0.000 1.445 373 A CB -0.711 17.665 19.000 -1.041 0.000 1.074 373 A HN 0.285 nan 8.150 nan 0.000 0.621 374 A N 1.593 124.056 122.820 -0.595 0.000 2.602 374 A HA 0.829 5.151 4.320 0.002 0.000 0.290 374 A C -3.298 174.293 177.584 0.010 0.000 1.114 374 A CA -1.627 50.077 52.037 -0.555 0.000 0.683 374 A CB 0.832 19.711 19.000 -0.202 0.000 1.281 374 A HN 0.249 nan 8.150 nan 0.000 0.416 375 P HA 0.197 nan 4.420 nan 0.000 0.268 375 P C 0.727 178.139 177.300 0.188 0.000 1.205 375 P CA 0.231 63.541 63.100 0.349 0.000 0.771 375 P CB 0.866 32.735 31.700 0.281 0.000 0.858 376 S N 1.574 117.376 115.700 0.171 0.000 2.374 376 S HA -0.194 4.277 4.470 0.002 0.000 0.227 376 S C 1.943 176.589 174.600 0.077 0.000 1.037 376 S CA 2.093 60.357 58.200 0.106 0.000 1.024 376 S CB -0.952 62.300 63.200 0.087 0.000 0.861 376 S HN 0.704 nan 8.310 nan 0.000 0.456 377 S N 1.366 117.116 115.700 0.084 0.000 2.383 377 S HA -0.076 4.395 4.470 0.002 0.000 0.229 377 S C 1.839 176.466 174.600 0.046 0.000 1.030 377 S CA 1.219 59.456 58.200 0.061 0.000 1.002 377 S CB -0.750 62.492 63.200 0.069 0.000 0.829 377 S HN 0.306 nan 8.310 nan 0.000 0.467 378 V N 2.102 122.051 119.914 0.058 0.000 2.358 378 V HA -0.081 4.040 4.120 0.002 0.000 0.246 378 V C 2.524 178.621 176.094 0.006 0.000 1.047 378 V CA 1.281 63.602 62.300 0.035 0.000 1.035 378 V CB -0.676 31.175 31.823 0.046 0.000 0.658 378 V HN 0.458 nan 8.190 nan 0.000 0.452 379 I N -0.097 120.483 120.570 0.017 0.000 2.226 379 I HA -0.194 3.977 4.170 0.002 0.000 0.245 379 I C 2.626 178.712 176.117 -0.051 0.000 1.100 379 I CA 1.491 62.791 61.300 0.001 0.000 1.374 379 I CB -1.247 36.773 38.000 0.033 0.000 1.057 379 I HN 0.400 nan 8.210 nan 0.000 0.413 380 Q N 0.659 120.438 119.800 -0.035 0.000 2.084 380 Q HA -0.197 4.144 4.340 0.002 0.000 0.202 380 Q C 2.107 178.058 176.000 -0.082 0.000 0.978 380 Q CA 1.302 57.068 55.803 -0.063 0.000 0.844 380 Q CB -0.192 28.540 28.738 -0.010 0.000 0.898 380 Q HN 0.592 nan 8.270 nan 0.000 0.426 381 E N 0.371 120.542 120.200 -0.047 0.000 2.058 381 E HA -0.133 4.219 4.350 0.002 0.000 0.194 381 E C 2.200 178.749 176.600 -0.084 0.000 0.997 381 E CA 1.338 57.711 56.400 -0.046 0.000 0.801 381 E CB 0.069 29.757 29.700 -0.021 0.000 0.746 381 E HN 0.184 nan 8.360 nan 0.000 0.450 382 S N 0.935 116.574 115.700 -0.102 0.000 2.356 382 S HA -0.113 4.358 4.470 0.002 0.000 0.223 382 S C 2.044 176.525 174.600 -0.199 0.000 1.032 382 S CA 0.812 58.930 58.200 -0.135 0.000 1.005 382 S CB -0.202 62.929 63.200 -0.114 0.000 0.867 382 S HN 0.180 nan 8.310 nan 0.000 0.449 383 L N 1.105 122.145 121.223 -0.306 0.000 2.131 383 L HA -0.097 4.245 4.340 0.002 0.000 0.210 383 L C 2.686 179.249 176.870 -0.513 0.000 1.092 383 L CA 1.175 55.613 54.840 -0.670 0.000 0.759 383 L CB -0.466 40.908 42.059 -1.141 0.000 0.903 383 L HN 0.243 nan 8.230 nan 0.000 0.435 384 E N 0.568 120.627 120.200 -0.236 0.000 2.152 384 E HA -0.161 4.190 4.350 0.002 0.000 0.192 384 E C 2.257 178.853 176.600 -0.008 0.000 0.983 384 E CA 1.175 57.550 56.400 -0.041 0.000 0.818 384 E CB 0.039 29.735 29.700 -0.008 0.000 0.758 384 E HN 0.205 nan 8.360 nan 0.000 0.467 385 R N -0.117 120.346 120.500 -0.061 0.000 2.075 385 R HA -0.046 4.295 4.340 0.002 0.000 0.232 385 R C 2.465 178.741 176.300 -0.041 0.000 1.126 385 R CA 1.192 57.258 56.100 -0.057 0.000 0.963 385 R CB -0.502 29.736 30.300 -0.104 0.000 0.858 385 R HN 0.296 nan 8.270 nan 0.000 0.435 386 L N 1.228 122.424 121.223 -0.045 0.000 2.046 386 L HA -0.230 4.111 4.340 0.002 0.000 0.208 386 L C 2.068 179.053 176.870 0.192 0.000 1.077 386 L CA 1.573 56.443 54.840 0.051 0.000 0.747 386 L CB -0.431 41.684 42.059 0.094 0.000 0.896 386 L HN 0.202 nan 8.230 nan 0.000 0.432 387 N N 0.630 119.496 118.700 0.276 0.000 2.036 387 N HA -0.249 4.492 4.740 0.002 0.000 0.195 387 N C 1.756 177.442 175.510 0.292 0.000 1.037 387 N CA 1.824 55.150 53.050 0.459 0.000 0.855 387 N CB -0.049 38.741 38.487 0.504 0.000 1.033 387 N HN 0.253 nan 8.380 nan 0.000 0.423 388 K N -0.219 120.288 120.400 0.178 0.000 2.097 388 K HA -0.013 4.308 4.320 0.002 0.000 0.206 388 K C 2.009 178.687 176.600 0.129 0.000 1.049 388 K CA 1.113 57.477 56.287 0.130 0.000 0.933 388 K CB -0.215 32.329 32.500 0.074 0.000 0.717 388 K HN 0.257 nan 8.250 nan 0.000 0.442 389 A N 1.607 124.494 122.820 0.112 0.000 1.898 389 A HA -0.114 4.207 4.320 0.002 0.000 0.216 389 A C 2.152 179.953 177.584 0.362 0.000 1.181 389 A CA 1.142 53.262 52.037 0.138 0.000 0.620 389 A CB -0.573 18.372 19.000 -0.092 0.000 0.819 389 A HN 0.140 nan 8.150 nan 0.000 0.442 390 L N -0.815 120.596 121.223 0.313 0.000 2.056 390 L HA -0.195 4.147 4.340 0.002 0.000 0.207 390 L C 2.612 179.576 176.870 0.157 0.000 1.078 390 L CA 1.645 56.592 54.840 0.178 0.000 0.749 390 L CB -0.418 41.515 42.059 -0.210 0.000 0.901 390 L HN 0.375 nan 8.230 nan 0.000 0.433 391 K N -0.110 120.418 120.400 0.214 0.000 2.026 391 K HA -0.184 4.138 4.320 0.002 0.000 0.208 391 K C 1.739 178.419 176.600 0.133 0.000 1.048 391 K CA 1.654 58.058 56.287 0.195 0.000 0.929 391 K CB -0.196 32.411 32.500 0.178 0.000 0.713 391 K HN 0.226 nan 8.250 nan 0.000 0.439 392 D N 1.065 121.546 120.400 0.134 0.000 2.123 392 D HA -0.170 4.471 4.640 0.002 0.000 0.196 392 D C 1.746 178.109 176.300 0.105 0.000 0.992 392 D CA 0.792 54.858 54.000 0.110 0.000 0.833 392 D CB -0.295 40.572 40.800 0.112 0.000 0.954 392 D HN -0.004 nan 8.370 nan 0.000 0.455 393 L N 0.554 121.858 121.223 0.135 0.000 2.263 393 L HA -0.148 4.194 4.340 0.002 0.000 0.216 393 L C 0.415 177.299 176.870 0.022 0.000 1.111 393 L CA 1.282 56.158 54.840 0.060 0.000 0.773 393 L CB -0.383 41.642 42.059 -0.058 0.000 0.906 393 L HN 0.029 nan 8.230 nan 0.000 0.439 394 K N 0.000 120.431 120.400 0.051 0.000 2.780 394 K HA 0.000 4.321 4.320 0.002 0.000 0.191 394 K CA 0.000 56.313 56.287 0.044 0.000 0.838 394 K CB 0.000 32.518 32.500 0.031 0.000 1.064 394 K HN 0.000 nan 8.250 nan 0.000 0.543