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 2zmu_1_A DATA FIRST_RESID 2 DATA SEQUENCE VSVIKPEMKM RYYMDGSVNG HEFTIEGEGT GRPYEGHQEM TLRVTMAKGG DATA SEQUENCE PMPFAFDLVS HVXXXXHRPF TKYPEEIPDY FKQAFPEGLS WERSLEFEDG DATA SEQUENCE GSASVSAHIS LRGNTFYHKS KFTGVNFPAD GPIMQNQSVD WEPSTEKITA DATA SEQUENCE SDGVLKGDVT MYLKLEGGGN HKCQFKTTYK AAKKILKMPG SHYISHRLVR DATA SEQUENCE KTEGNITELV EDAVAHS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.162 176.094 0.113 0.000 1.182 2 V CA 0.000 62.365 62.300 0.108 0.000 1.235 2 V CB 0.000 31.901 31.823 0.130 0.000 1.184 3 S N 2.191 117.937 115.700 0.077 0.000 2.383 3 S HA -0.163 4.308 4.470 0.002 0.000 0.229 3 S C 1.914 176.550 174.600 0.061 0.000 1.030 3 S CA 1.940 60.177 58.200 0.061 0.000 1.002 3 S CB -0.007 63.217 63.200 0.040 0.000 0.829 3 S HN 1.314 nan 8.310 nan 0.000 0.467 4 V N -0.812 119.137 119.914 0.060 0.000 3.217 4 V HA 0.207 4.328 4.120 0.002 0.000 0.264 4 V C 0.547 176.639 176.094 -0.002 0.000 1.135 4 V CA 0.312 62.627 62.300 0.026 0.000 1.142 4 V CB -0.692 31.146 31.823 0.026 0.000 0.754 4 V HN 0.253 nan 8.190 nan 0.000 0.484 5 I N 2.964 123.567 120.570 0.055 0.000 2.308 5 I HA 0.434 4.605 4.170 0.002 0.000 0.293 5 I C 0.271 176.481 176.117 0.155 0.000 1.078 5 I CA -0.076 61.245 61.300 0.035 0.000 1.292 5 I CB 0.471 38.487 38.000 0.026 0.000 1.423 5 I HN 0.281 nan 8.210 nan 0.000 0.493 6 K N 8.057 128.512 120.400 0.093 0.000 2.106 6 K HA 0.415 4.736 4.320 0.002 0.000 0.246 6 K C -1.635 175.115 176.600 0.250 0.000 0.987 6 K CA -1.975 54.410 56.287 0.163 0.000 0.904 6 K CB 0.507 33.049 32.500 0.070 0.000 1.071 6 K HN 0.077 nan 8.250 nan 0.000 0.453 7 P HA -0.082 nan 4.420 nan 0.000 0.220 7 P C -0.263 177.162 177.300 0.209 0.000 1.148 7 P CA 1.367 64.641 63.100 0.289 0.000 0.803 7 P CB 0.441 32.243 31.700 0.169 0.000 0.782 8 E N -0.364 119.927 120.200 0.152 0.000 2.218 8 E HA 0.373 4.724 4.350 0.002 0.000 0.263 8 E C -0.440 176.229 176.600 0.116 0.000 0.879 8 E CA -0.272 56.211 56.400 0.137 0.000 0.762 8 E CB 1.271 31.029 29.700 0.096 0.000 1.166 8 E HN -0.032 nan 8.360 nan 0.000 0.415 9 M N 1.458 121.161 119.600 0.172 0.000 2.727 9 M HA 0.502 4.983 4.480 0.002 0.000 0.300 9 M C -0.221 176.169 176.300 0.150 0.000 1.246 9 M CA -0.706 54.677 55.300 0.139 0.000 0.835 9 M CB 1.945 34.675 32.600 0.216 0.000 1.755 9 M HN 0.148 nan 8.290 nan 0.000 0.473 10 K N 0.728 121.169 120.400 0.068 0.000 2.295 10 K HA 0.872 5.193 4.320 0.002 0.000 0.239 10 K C -1.358 175.259 176.600 0.029 0.000 0.991 10 K CA -0.765 55.537 56.287 0.024 0.000 0.845 10 K CB 2.299 34.776 32.500 -0.038 0.000 1.197 10 K HN 0.481 nan 8.250 nan 0.000 0.441 11 M N 0.881 120.445 119.600 -0.061 0.000 2.484 11 M HA 0.452 4.933 4.480 0.002 0.000 0.289 11 M C -1.083 175.016 176.300 -0.335 0.000 1.206 11 M CA -0.406 54.780 55.300 -0.190 0.000 0.892 11 M CB 2.535 34.970 32.600 -0.275 0.000 1.712 11 M HN 0.301 nan 8.290 nan 0.000 0.462 12 R N 1.186 121.409 120.500 -0.462 0.000 2.575 12 R HA 0.691 5.032 4.340 0.002 0.000 0.293 12 R C -1.822 174.334 176.300 -0.240 0.000 0.983 12 R CA -0.754 55.192 56.100 -0.256 0.000 0.887 12 R CB 2.058 32.252 30.300 -0.177 0.000 1.184 12 R HN 0.634 nan 8.270 nan 0.000 0.445 13 Y N 1.284 121.695 120.300 0.185 0.000 2.485 13 Y HA 0.448 4.999 4.550 0.001 0.000 0.345 13 Y C -0.734 175.339 175.900 0.289 0.000 0.998 13 Y CA -0.941 57.294 58.100 0.225 0.000 1.059 13 Y CB 1.901 40.421 38.460 0.100 0.000 1.234 13 Y HN 0.489 nan 8.280 nan 0.000 0.461 14 Y N 3.983 124.498 120.300 0.359 0.000 2.401 14 Y HA 0.586 5.137 4.550 0.002 0.000 0.330 14 Y C -1.466 174.568 175.900 0.223 0.000 1.071 14 Y CA -1.323 56.926 58.100 0.248 0.000 1.049 14 Y CB 1.652 40.230 38.460 0.196 0.000 1.239 14 Y HN 0.729 nan 8.280 nan 0.000 0.437 15 M N 5.820 125.086 119.600 -0.558 0.000 2.393 15 M HA 0.465 4.946 4.480 0.002 0.000 0.299 15 M C -2.118 173.840 176.300 -0.569 0.000 1.103 15 M CA -0.472 54.621 55.300 -0.345 0.000 0.910 15 M CB 1.679 34.222 32.600 -0.096 0.000 1.659 15 M HN 0.655 nan 8.290 nan 0.000 0.445 16 D N 3.367 123.580 120.400 -0.311 0.000 2.303 16 D HA 0.662 5.303 4.640 0.002 0.000 0.236 16 D C -0.487 175.609 176.300 -0.339 0.000 1.068 16 D CA 0.242 54.085 54.000 -0.261 0.000 0.830 16 D CB 2.005 42.782 40.800 -0.037 0.000 1.109 16 D HN 0.855 nan 8.370 nan 0.000 0.496 17 G N -0.165 108.203 108.800 -0.721 0.000 2.733 17 G HA2 0.586 4.547 3.960 0.002 0.000 0.288 17 G HA3 0.586 4.547 3.960 0.002 0.000 0.288 17 G C -1.274 173.071 174.900 -0.926 0.000 1.373 17 G CA -0.618 43.920 45.100 -0.936 0.000 0.895 17 G HN 0.297 nan 8.290 nan 0.000 0.479 18 S N -1.430 114.070 115.700 -0.334 0.000 2.548 18 S HA 0.597 5.068 4.470 0.002 0.000 0.278 18 S C -1.637 173.094 174.600 0.218 0.000 1.150 18 S CA -0.457 57.748 58.200 0.009 0.000 0.907 18 S CB 1.672 64.867 63.200 -0.008 0.000 1.108 18 S HN 0.996 nan 8.310 nan 0.000 0.459 19 V N 4.777 124.814 119.914 0.204 0.000 2.569 19 V HA 0.512 4.633 4.120 0.002 0.000 0.301 19 V C -0.216 175.968 176.094 0.150 0.000 1.044 19 V CA -0.849 61.499 62.300 0.080 0.000 0.874 19 V CB 1.408 32.983 31.823 -0.412 0.000 1.002 19 V HN 1.038 nan 8.190 nan 0.000 0.424 20 N N 3.638 122.451 118.700 0.189 0.000 2.721 20 N HA -0.212 4.529 4.740 0.002 0.000 0.249 20 N C 1.195 176.734 175.510 0.048 0.000 1.072 20 N CA 2.056 55.209 53.050 0.171 0.000 0.710 20 N CB -0.977 37.656 38.487 0.244 0.000 0.993 20 N HN 1.597 nan 8.380 nan 0.000 0.547 21 G N -1.830 106.985 108.800 0.025 0.000 2.234 21 G HA2 -0.341 3.620 3.960 0.002 0.000 0.260 21 G HA3 -0.341 3.620 3.960 0.002 0.000 0.260 21 G C -0.190 174.656 174.900 -0.090 0.000 0.987 21 G CA 0.414 45.476 45.100 -0.063 0.000 0.625 21 G HN 0.662 nan 8.290 nan 0.000 0.532 22 H N 2.165 121.297 119.070 0.103 0.000 2.934 22 H HA 0.326 4.883 4.556 0.001 0.000 0.273 22 H C 0.444 175.912 175.328 0.234 0.000 1.121 22 H CA 0.180 56.323 56.048 0.158 0.000 1.451 22 H CB 0.381 30.252 29.762 0.183 0.000 1.469 22 H HN 0.558 nan 8.280 nan 0.000 0.476 23 E N 3.445 123.793 120.200 0.247 0.000 2.331 23 E HA 0.335 4.686 4.350 0.002 0.000 0.272 23 E C -0.357 176.412 176.600 0.281 0.000 1.036 23 E CA -0.247 56.245 56.400 0.153 0.000 0.864 23 E CB 1.035 30.770 29.700 0.058 0.000 1.035 23 E HN 0.448 nan 8.360 nan 0.000 0.408 24 F N -1.471 118.531 119.950 0.088 0.000 2.773 24 F HA 0.576 5.104 4.527 0.001 0.000 0.314 24 F C -1.064 174.753 175.800 0.029 0.000 1.160 24 F CA -1.038 57.011 58.000 0.082 0.000 0.920 24 F CB 1.189 40.272 39.000 0.138 0.000 1.323 24 F HN 0.307 nan 8.300 nan 0.000 0.457 25 T N -0.256 114.415 114.554 0.195 0.000 2.906 25 T HA 0.846 5.197 4.350 0.002 0.000 0.295 25 T C -1.144 173.642 174.700 0.143 0.000 1.061 25 T CA -0.702 61.395 62.100 -0.004 0.000 1.000 25 T CB 2.016 70.862 68.868 -0.037 0.000 1.103 25 T HN 0.813 nan 8.240 nan 0.000 0.486 26 I N 1.114 121.679 120.570 -0.010 0.000 2.582 26 I HA 0.524 4.695 4.170 0.002 0.000 0.292 26 I C -0.466 175.664 176.117 0.021 0.000 1.066 26 I CA -0.799 60.547 61.300 0.077 0.000 1.053 26 I CB 2.367 40.448 38.000 0.135 0.000 1.241 26 I HN 0.712 nan 8.210 nan 0.000 0.421 27 E N 3.313 123.584 120.200 0.118 0.000 2.340 27 E HA 0.800 5.151 4.350 0.002 0.000 0.273 27 E C -0.645 176.068 176.600 0.188 0.000 0.891 27 E CA -0.876 55.645 56.400 0.201 0.000 0.757 27 E CB 3.260 33.105 29.700 0.242 0.000 1.231 27 E HN 0.825 nan 8.360 nan 0.000 0.439 28 G N 1.158 110.110 108.800 0.253 0.000 2.430 28 G HA2 0.431 4.392 3.960 0.002 0.000 0.300 28 G HA3 0.431 4.392 3.960 0.002 0.000 0.300 28 G C -1.772 173.313 174.900 0.308 0.000 1.330 28 G CA -0.720 44.518 45.100 0.229 0.000 0.813 28 G HN 0.438 nan 8.290 nan 0.000 0.487 29 E N -0.847 119.501 120.200 0.247 0.000 2.413 29 E HA 0.772 5.123 4.350 0.002 0.000 0.277 29 E C -0.263 176.443 176.600 0.176 0.000 0.958 29 E CA -0.545 55.968 56.400 0.188 0.000 0.779 29 E CB 1.660 31.410 29.700 0.083 0.000 1.278 29 E HN 1.652 nan 8.360 nan 0.000 0.456 30 G N -0.147 108.725 108.800 0.119 0.000 2.663 30 G HA2 0.692 4.653 3.960 0.002 0.000 0.299 30 G HA3 0.692 4.653 3.960 0.002 0.000 0.299 30 G C -1.161 173.736 174.900 -0.005 0.000 1.372 30 G CA -0.121 45.019 45.100 0.067 0.000 0.781 30 G HN 0.854 nan 8.290 nan 0.000 0.491 31 T N -3.139 111.389 114.554 -0.043 0.000 2.896 31 T HA 0.877 5.228 4.350 0.002 0.000 0.297 31 T C -0.091 174.546 174.700 -0.106 0.000 1.108 31 T CA -0.076 62.008 62.100 -0.027 0.000 1.004 31 T CB 2.061 70.942 68.868 0.022 0.000 1.159 31 T HN 2.007 nan 8.240 nan 0.000 0.499 32 G N 0.377 109.174 108.800 -0.005 0.000 2.623 32 G HA2 0.614 4.575 3.960 0.002 0.000 0.290 32 G HA3 0.614 4.575 3.960 0.002 0.000 0.290 32 G C -1.720 173.395 174.900 0.360 0.000 1.437 32 G CA -1.148 43.955 45.100 0.006 0.000 0.798 32 G HN 0.760 nan 8.290 nan 0.000 0.488 33 R N 1.610 122.356 120.500 0.410 0.000 2.363 33 R HA 0.285 4.626 4.340 0.002 0.000 0.297 33 R C -2.043 174.465 176.300 0.345 0.000 1.208 33 R CA -1.571 54.734 56.100 0.342 0.000 1.121 33 R CB 2.384 32.837 30.300 0.256 0.000 1.124 33 R HN 0.231 nan 8.270 nan 0.000 0.561 34 P HA -0.209 nan 4.420 nan 0.000 0.216 34 P C 0.371 177.549 177.300 -0.203 0.000 1.157 34 P CA 1.472 64.424 63.100 -0.247 0.000 0.880 34 P CB 0.105 31.425 31.700 -0.634 0.000 0.791 35 Y N -0.813 119.550 120.300 0.106 0.000 2.616 35 Y HA -0.025 4.526 4.550 0.002 0.000 0.296 35 Y C 1.889 177.859 175.900 0.118 0.000 1.154 35 Y CA 0.682 58.846 58.100 0.106 0.000 1.325 35 Y CB -0.505 38.003 38.460 0.080 0.000 1.007 35 Y HN 0.017 nan 8.280 nan 0.000 0.542 36 E N -0.919 119.421 120.200 0.233 0.000 2.526 36 E HA 0.182 4.533 4.350 0.002 0.000 0.208 36 E C 1.489 178.206 176.600 0.194 0.000 0.997 36 E CA 0.537 57.052 56.400 0.192 0.000 0.961 36 E CB 0.392 30.192 29.700 0.167 0.000 1.030 36 E HN 0.345 nan 8.360 nan 0.000 0.483 37 G N 2.394 111.318 108.800 0.207 0.000 2.273 37 G HA2 -0.308 3.653 3.960 0.002 0.000 0.280 37 G HA3 -0.308 3.653 3.960 0.002 0.000 0.280 37 G C -0.118 174.922 174.900 0.235 0.000 1.047 37 G CA 1.183 46.404 45.100 0.203 0.000 0.869 37 G HN 0.449 nan 8.290 nan 0.000 0.502 38 H N -0.070 119.100 119.070 0.166 0.000 2.495 38 H HA 0.677 5.234 4.556 0.002 0.000 0.348 38 H C -0.027 175.282 175.328 -0.031 0.000 1.113 38 H CA -0.180 55.914 56.048 0.077 0.000 1.195 38 H CB 1.180 30.981 29.762 0.065 0.000 1.521 38 H HN 0.544 nan 8.280 nan 0.000 0.509 39 Q N 3.468 122.835 119.800 -0.722 0.000 2.379 39 Q HA 0.411 4.752 4.340 0.002 0.000 0.278 39 Q C -1.674 173.950 176.000 -0.627 0.000 1.068 39 Q CA -1.135 54.237 55.803 -0.718 0.000 0.816 39 Q CB 2.926 31.165 28.738 -0.833 0.000 1.387 39 Q HN 0.777 nan 8.270 nan 0.000 0.413 40 E N 3.642 123.610 120.200 -0.386 0.000 2.356 40 E HA 0.744 5.095 4.350 0.002 0.000 0.275 40 E C -0.810 175.722 176.600 -0.114 0.000 0.904 40 E CA -1.020 55.255 56.400 -0.208 0.000 0.757 40 E CB 2.476 32.123 29.700 -0.089 0.000 1.232 40 E HN 0.778 nan 8.360 nan 0.000 0.442 41 M N 0.024 119.577 119.600 -0.078 0.000 2.880 41 M HA 0.556 5.037 4.480 0.002 0.000 0.269 41 M C -1.664 174.608 176.300 -0.046 0.000 1.248 41 M CA -0.763 54.523 55.300 -0.023 0.000 0.821 41 M CB 2.282 34.891 32.600 0.015 0.000 1.650 41 M HN 0.446 nan 8.290 nan 0.000 0.479 42 T N 1.497 116.042 114.554 -0.016 0.000 2.848 42 T HA 0.773 5.124 4.350 0.002 0.000 0.285 42 T C -1.678 173.005 174.700 -0.028 0.000 0.995 42 T CA -0.511 61.561 62.100 -0.047 0.000 0.970 42 T CB 1.008 69.860 68.868 -0.026 0.000 0.976 42 T HN 0.626 nan 8.240 nan 0.000 0.441 43 L N 4.752 125.923 121.223 -0.085 0.000 2.386 43 L HA 0.670 5.011 4.340 0.002 0.000 0.271 43 L C -0.010 176.832 176.870 -0.047 0.000 0.993 43 L CA -0.969 53.852 54.840 -0.031 0.000 0.819 43 L CB 2.242 44.306 42.059 0.009 0.000 1.294 43 L HN 0.506 nan 8.230 nan 0.000 0.414 44 R N 2.156 122.671 120.500 0.025 0.000 2.437 44 R HA 0.639 4.980 4.340 0.002 0.000 0.310 44 R C -1.194 175.144 176.300 0.063 0.000 0.955 44 R CA -0.777 55.333 56.100 0.017 0.000 0.851 44 R CB 2.330 32.648 30.300 0.030 0.000 1.161 44 R HN 0.265 nan 8.270 nan 0.000 0.446 45 V N 2.545 122.483 119.914 0.040 0.000 2.427 45 V HA 0.346 4.467 4.120 0.002 0.000 0.286 45 V C 0.038 176.166 176.094 0.058 0.000 1.034 45 V CA -0.379 61.962 62.300 0.067 0.000 0.893 45 V CB 1.824 33.637 31.823 -0.016 0.000 0.982 45 V HN 0.752 nan 8.190 nan 0.000 0.452 46 T N 6.280 120.907 114.554 0.122 0.000 2.864 46 T HA 0.467 4.818 4.350 0.002 0.000 0.299 46 T C -0.169 174.634 174.700 0.171 0.000 1.011 46 T CA -0.553 61.614 62.100 0.113 0.000 0.975 46 T CB 0.908 69.842 68.868 0.110 0.000 0.962 46 T HN 0.368 nan 8.240 nan 0.000 0.448 47 M N 2.224 121.908 119.600 0.139 0.000 2.233 47 M HA 0.368 4.849 4.480 0.002 0.000 0.350 47 M C 1.622 178.017 176.300 0.157 0.000 1.176 47 M CA -0.771 54.643 55.300 0.190 0.000 1.150 47 M CB 0.244 32.924 32.600 0.134 0.000 1.530 47 M HN 0.737 nan 8.290 nan 0.000 0.459 48 A N 3.503 126.426 122.820 0.172 0.000 1.940 48 A HA -0.138 4.183 4.320 0.002 0.000 0.219 48 A C 1.720 179.364 177.584 0.099 0.000 1.176 48 A CA 1.595 53.704 52.037 0.121 0.000 0.631 48 A CB -0.281 18.784 19.000 0.108 0.000 0.814 48 A HN 0.839 nan 8.150 nan 0.000 0.446 49 K N -0.856 119.611 120.400 0.111 0.000 2.404 49 K HA 0.340 4.661 4.320 0.002 0.000 0.194 49 K C 0.841 177.485 176.600 0.073 0.000 1.023 49 K CA 0.311 56.651 56.287 0.088 0.000 1.094 49 K CB -0.067 32.494 32.500 0.101 0.000 0.841 49 K HN 0.644 nan 8.250 nan 0.000 0.523 50 G N 0.797 109.642 108.800 0.074 0.000 2.855 50 G HA2 0.026 3.987 3.960 0.002 0.000 0.352 50 G HA3 0.026 3.987 3.960 0.002 0.000 0.352 50 G C 0.201 175.122 174.900 0.035 0.000 1.415 50 G CA -0.602 44.529 45.100 0.051 0.000 0.871 50 G HN 0.609 nan 8.290 nan 0.000 0.543 51 G N -1.057 107.750 108.800 0.013 0.000 2.760 51 G HA2 0.315 4.276 3.960 0.002 0.000 0.246 51 G HA3 0.315 4.276 3.960 0.002 0.000 0.246 51 G C -1.682 173.196 174.900 -0.036 0.000 1.359 51 G CA 0.560 45.655 45.100 -0.009 0.000 0.861 51 G HN 1.673 nan 8.290 nan 0.000 0.541 52 P HA 0.364 nan 4.420 nan 0.000 0.271 52 P C 0.645 177.852 177.300 -0.155 0.000 1.216 52 P CA -0.132 62.903 63.100 -0.109 0.000 0.776 52 P CB 0.575 32.211 31.700 -0.106 0.000 0.881 53 M N 3.417 122.872 119.600 -0.243 0.000 2.252 53 M HA 0.199 4.680 4.480 0.002 0.000 0.348 53 M C -1.689 174.370 176.300 -0.402 0.000 1.334 53 M CA -1.134 53.930 55.300 -0.393 0.000 1.071 53 M CB -0.058 32.118 32.600 -0.707 0.000 1.763 53 M HN 0.161 nan 8.290 nan 0.000 0.452 54 P HA 0.167 nan 4.420 nan 0.000 0.255 54 P C -1.217 175.999 177.300 -0.139 0.000 1.427 54 P CA 0.256 63.203 63.100 -0.256 0.000 0.863 54 P CB -0.662 30.784 31.700 -0.424 0.000 1.444 55 F N -2.757 117.010 119.950 -0.305 0.000 2.668 55 F HA 0.763 5.291 4.527 0.001 0.000 0.309 55 F C -1.067 174.568 175.800 -0.275 0.000 1.117 55 F CA -2.067 55.745 58.000 -0.313 0.000 0.951 55 F CB 0.530 39.302 39.000 -0.380 0.000 1.323 55 F HN -0.172 nan 8.300 nan 0.000 0.451 56 A N 1.763 124.508 122.820 -0.125 0.000 2.488 56 A HA 0.277 4.598 4.320 0.002 0.000 0.249 56 A C 0.375 177.898 177.584 -0.100 0.000 1.083 56 A CA -0.261 51.682 52.037 -0.156 0.000 0.768 56 A CB -0.340 18.569 19.000 -0.152 0.000 1.017 56 A HN 0.968 nan 8.150 nan 0.000 0.496 57 F N 1.511 121.298 119.950 -0.271 0.000 2.333 57 F HA -0.168 4.359 4.527 0.001 0.000 0.300 57 F C 1.609 177.391 175.800 -0.029 0.000 1.083 57 F CA 2.168 60.046 58.000 -0.203 0.000 1.395 57 F CB 0.115 38.984 39.000 -0.218 0.000 1.056 57 F HN 0.733 nan 8.300 nan 0.000 0.529 58 D N 0.385 120.815 120.400 0.051 0.000 2.221 58 D HA -0.216 4.425 4.640 0.002 0.000 0.204 58 D C 2.284 178.784 176.300 0.333 0.000 0.982 58 D CA 1.119 55.153 54.000 0.058 0.000 0.857 58 D CB -0.431 40.125 40.800 -0.408 0.000 0.934 58 D HN 0.341 nan 8.370 nan 0.000 0.475 59 L N 1.025 122.347 121.223 0.165 0.000 2.127 59 L HA -0.167 4.174 4.340 0.002 0.000 0.211 59 L C 2.010 179.049 176.870 0.282 0.000 1.089 59 L CA 1.430 56.452 54.840 0.304 0.000 0.757 59 L CB -0.054 41.989 42.059 -0.026 0.000 0.899 59 L HN 0.062 nan 8.230 nan 0.000 0.434 60 V N -5.023 114.784 119.914 -0.180 0.000 3.477 60 V HA 0.215 4.336 4.120 0.002 0.000 0.297 60 V C 2.026 177.831 176.094 -0.481 0.000 1.433 60 V CA 0.531 62.518 62.300 -0.521 0.000 1.052 60 V CB -0.491 30.855 31.823 -0.796 0.000 0.895 60 V HN 0.430 nan 8.190 nan 0.000 0.438 61 S N 1.906 117.506 115.700 -0.166 0.000 2.399 61 S HA -0.290 4.181 4.470 0.002 0.000 0.231 61 S C 1.920 176.556 174.600 0.060 0.000 1.022 61 S CA 1.709 59.957 58.200 0.080 0.000 0.983 61 S CB -1.183 62.273 63.200 0.426 0.000 0.803 61 S HN 0.925 nan 8.310 nan 0.000 0.480 62 H N 0.768 119.940 119.070 0.170 0.000 2.563 62 H HA 0.311 4.868 4.556 0.002 0.000 0.272 62 H C 0.686 176.043 175.328 0.049 0.000 1.005 62 H CA 0.287 56.355 56.048 0.033 0.000 1.171 62 H CB -0.955 28.779 29.762 -0.046 0.000 1.351 62 H HN 0.301 nan 8.280 nan 0.000 0.602 69 R N 0.471 120.952 120.500 -0.033 0.000 2.249 69 R HA -0.054 4.287 4.340 0.002 0.000 0.230 69 R C -1.243 174.948 176.300 -0.182 0.000 1.121 69 R CA 0.332 56.182 56.100 -0.417 0.000 0.997 69 R CB -0.823 28.540 30.300 -1.562 0.000 0.867 69 R HN 0.405 nan 8.270 nan 0.000 0.465 70 P HA -0.104 nan 4.420 nan 0.000 0.222 70 P C 0.022 177.094 177.300 -0.380 0.000 1.147 70 P CA 0.939 63.929 63.100 -0.182 0.000 0.790 70 P CB -0.048 31.354 31.700 -0.498 0.000 0.780 71 F N -0.021 119.873 119.950 -0.093 0.000 2.606 71 F HA 0.230 4.758 4.527 0.002 0.000 0.347 71 F C 0.411 176.205 175.800 -0.009 0.000 1.207 71 F CA 0.228 58.183 58.000 -0.076 0.000 1.306 71 F CB -0.619 38.306 39.000 -0.126 0.000 1.657 71 F HN -0.312 nan 8.300 nan 0.000 0.606 72 T N 0.511 115.150 114.554 0.141 0.000 2.971 72 T HA 0.187 4.538 4.350 0.002 0.000 0.304 72 T C -0.577 174.253 174.700 0.216 0.000 1.038 72 T CA -1.040 61.159 62.100 0.166 0.000 1.007 72 T CB 1.882 70.897 68.868 0.244 0.000 1.055 72 T HN 0.183 nan 8.240 nan 0.000 0.451 73 K N 3.097 123.572 120.400 0.125 0.000 2.338 73 K HA 0.263 4.584 4.320 0.002 0.000 0.290 73 K C -1.254 175.398 176.600 0.087 0.000 1.069 73 K CA -0.245 56.127 56.287 0.141 0.000 0.941 73 K CB 0.207 32.768 32.500 0.102 0.000 1.023 73 K HN 0.540 nan 8.250 nan 0.000 0.477 74 Y N 5.420 125.786 120.300 0.109 0.000 2.330 74 Y HA 0.273 4.824 4.550 0.002 0.000 0.336 74 Y C -1.643 174.304 175.900 0.078 0.000 1.036 74 Y CA -1.993 56.159 58.100 0.087 0.000 1.125 74 Y CB 1.130 39.638 38.460 0.080 0.000 1.194 74 Y HN 0.615 nan 8.280 nan 0.000 0.469 75 P HA 0.119 nan 4.420 nan 0.000 0.274 75 P C -0.158 177.217 177.300 0.124 0.000 1.237 75 P CA -0.225 62.938 63.100 0.106 0.000 0.793 75 P CB 1.289 33.024 31.700 0.059 0.000 0.977 76 E N 0.714 120.968 120.200 0.090 0.000 2.160 76 E HA -0.206 4.145 4.350 0.002 0.000 0.195 76 E C 1.545 178.180 176.600 0.057 0.000 0.991 76 E CA 1.147 57.591 56.400 0.073 0.000 0.810 76 E CB 0.063 29.793 29.700 0.049 0.000 0.742 76 E HN 0.603 nan 8.360 nan 0.000 0.466 77 E N 0.877 121.107 120.200 0.050 0.000 2.418 77 E HA -0.092 4.259 4.350 0.002 0.000 0.197 77 E C 0.669 177.284 176.600 0.025 0.000 1.026 77 E CA 0.537 56.957 56.400 0.033 0.000 0.862 77 E CB 0.003 29.720 29.700 0.028 0.000 0.799 77 E HN 0.294 nan 8.360 nan 0.000 0.518 78 I N 2.559 123.157 120.570 0.047 0.000 2.382 78 I HA 0.268 4.439 4.170 0.002 0.000 0.286 78 I C -2.454 173.695 176.117 0.053 0.000 1.002 78 I CA -2.727 58.586 61.300 0.022 0.000 1.135 78 I CB 1.793 39.775 38.000 -0.030 0.000 1.288 78 I HN -0.302 nan 8.210 nan 0.000 0.448 79 P HA -0.065 nan 4.420 nan 0.000 0.262 79 P C -0.648 176.498 177.300 -0.256 0.000 1.182 79 P CA 0.065 63.115 63.100 -0.084 0.000 0.761 79 P CB 0.464 32.129 31.700 -0.059 0.000 0.795 80 D N 2.575 122.761 120.400 -0.357 0.000 2.468 80 D HA 0.015 4.656 4.640 0.002 0.000 0.218 80 D C 0.710 176.746 176.300 -0.439 0.000 1.155 80 D CA -0.349 53.214 54.000 -0.728 0.000 0.924 80 D CB -0.106 40.407 40.800 -0.478 0.000 1.029 80 D HN 0.346 nan 8.370 nan 0.000 0.515 81 Y N 3.674 123.580 120.300 -0.658 0.000 2.165 81 Y HA -0.262 4.289 4.550 0.002 0.000 0.286 81 Y C 1.235 176.844 175.900 -0.485 0.000 1.155 81 Y CA 1.759 59.509 58.100 -0.583 0.000 1.164 81 Y CB -0.093 37.899 38.460 -0.781 0.000 0.978 81 Y HN 0.301 nan 8.280 nan 0.000 0.513 82 F N 0.210 120.177 119.950 0.028 0.000 2.146 82 F HA -0.102 4.426 4.527 0.002 0.000 0.298 82 F C 2.235 178.094 175.800 0.098 0.000 1.096 82 F CA 1.481 59.526 58.000 0.075 0.000 1.275 82 F CB -0.684 38.374 39.000 0.096 0.000 1.008 82 F HN -0.106 nan 8.300 nan 0.000 0.480 83 K N -0.011 120.481 120.400 0.153 0.000 2.167 83 K HA -0.102 4.219 4.320 0.002 0.000 0.203 83 K C 1.966 178.648 176.600 0.137 0.000 1.052 83 K CA 0.837 57.224 56.287 0.166 0.000 0.956 83 K CB -0.290 32.232 32.500 0.036 0.000 0.735 83 K HN 0.340 nan 8.250 nan 0.000 0.451 84 Q N 0.173 119.955 119.800 -0.030 0.000 2.291 84 Q HA -0.062 4.279 4.340 0.002 0.000 0.206 84 Q C 1.829 177.737 176.000 -0.154 0.000 0.976 84 Q CA 0.954 56.700 55.803 -0.096 0.000 0.875 84 Q CB -0.012 28.614 28.738 -0.187 0.000 0.927 84 Q HN 0.294 nan 8.270 nan 0.000 0.450 85 A N -0.125 122.564 122.820 -0.219 0.000 2.209 85 A HA -0.011 4.310 4.320 0.002 0.000 0.212 85 A C 0.256 177.533 177.584 -0.511 0.000 1.158 85 A CA 0.572 52.371 52.037 -0.397 0.000 0.742 85 A CB -0.005 18.727 19.000 -0.447 0.000 0.790 85 A HN 0.143 nan 8.150 nan 0.000 0.472 86 F N -1.068 118.900 119.950 0.029 0.000 2.483 86 F HA 0.418 4.946 4.527 0.002 0.000 0.329 86 F C -1.205 174.616 175.800 0.034 0.000 1.064 86 F CA -2.006 56.039 58.000 0.075 0.000 0.986 86 F CB 1.191 40.286 39.000 0.158 0.000 1.218 86 F HN -0.136 nan 8.300 nan 0.000 0.484 87 P HA -0.028 nan 4.420 nan 0.000 0.245 87 P C 0.454 177.852 177.300 0.164 0.000 1.212 87 P CA 0.850 64.126 63.100 0.294 0.000 0.774 87 P CB 0.284 32.087 31.700 0.172 0.000 0.999 88 E N 0.737 120.930 120.200 -0.011 0.000 2.085 88 E HA 0.107 4.458 4.350 0.002 0.000 0.194 88 E C 1.294 177.820 176.600 -0.124 0.000 0.994 88 E CA 1.595 57.954 56.400 -0.069 0.000 0.801 88 E CB -0.630 29.009 29.700 -0.102 0.000 0.743 88 E HN 0.407 nan 8.360 nan 0.000 0.453 89 G N -0.938 107.625 108.800 -0.396 0.000 2.335 89 G HA2 0.230 4.191 3.960 0.002 0.000 0.592 89 G HA3 0.230 4.191 3.960 0.002 0.000 0.592 89 G C -2.040 172.581 174.900 -0.465 0.000 1.442 89 G CA -0.630 44.243 45.100 -0.379 0.000 0.976 89 G HN 0.171 nan 8.290 nan 0.000 0.652 90 L N 0.268 121.377 121.223 -0.191 0.000 2.455 90 L HA 0.914 5.255 4.340 0.002 0.000 0.264 90 L C -0.236 176.765 176.870 0.219 0.000 0.968 90 L CA -0.335 54.530 54.840 0.042 0.000 0.827 90 L CB 2.306 44.467 42.059 0.171 0.000 1.317 90 L HN 0.946 nan 8.230 nan 0.000 0.407 91 S N 3.609 119.458 115.700 0.248 0.000 2.599 91 S HA 0.869 5.340 4.470 0.002 0.000 0.294 91 S C -1.756 172.998 174.600 0.256 0.000 1.094 91 S CA -0.533 57.759 58.200 0.153 0.000 0.931 91 S CB 1.662 64.948 63.200 0.144 0.000 1.093 91 S HN 0.746 nan 8.310 nan 0.000 0.488 92 W N 0.474 121.747 121.300 -0.045 0.000 3.137 92 W HA 0.724 5.385 4.660 0.002 0.000 0.324 92 W C -1.738 174.680 176.519 -0.167 0.000 1.253 92 W CA -0.781 56.514 57.345 -0.084 0.000 1.183 92 W CB 0.573 30.016 29.460 -0.028 0.000 1.424 92 W HN 0.589 nan 8.180 nan 0.000 0.566 93 E N 1.884 122.157 120.200 0.123 0.000 2.272 93 E HA 0.581 4.932 4.350 0.002 0.000 0.269 93 E C -1.175 175.480 176.600 0.093 0.000 0.877 93 E CA -0.990 55.406 56.400 -0.006 0.000 0.755 93 E CB 3.519 33.174 29.700 -0.075 0.000 1.192 93 E HN 0.400 nan 8.360 nan 0.000 0.422 94 R N 1.377 121.927 120.500 0.083 0.000 2.604 94 R HA 0.457 4.798 4.340 0.002 0.000 0.281 94 R C -1.443 174.806 176.300 -0.086 0.000 1.020 94 R CA -0.511 55.598 56.100 0.015 0.000 0.899 94 R CB 1.583 31.949 30.300 0.109 0.000 1.205 94 R HN 0.669 nan 8.270 nan 0.000 0.450 95 S N 3.825 119.451 115.700 -0.124 0.000 2.501 95 S HA 0.661 5.132 4.470 0.002 0.000 0.301 95 S C -0.873 173.629 174.600 -0.163 0.000 1.096 95 S CA -0.817 57.308 58.200 -0.125 0.000 1.063 95 S CB 1.602 64.749 63.200 -0.088 0.000 1.042 95 S HN 0.347 nan 8.310 nan 0.000 0.494 96 L N 1.931 123.074 121.223 -0.133 0.000 2.365 96 L HA 0.561 4.902 4.340 0.002 0.000 0.273 96 L C -0.344 176.492 176.870 -0.058 0.000 1.000 96 L CA -0.219 54.539 54.840 -0.136 0.000 0.819 96 L CB 1.900 43.907 42.059 -0.086 0.000 1.284 96 L HN 0.805 nan 8.230 nan 0.000 0.418 97 E N 3.228 123.353 120.200 -0.125 0.000 2.235 97 E HA 0.413 4.763 4.350 0.002 0.000 0.252 97 E C -1.301 175.237 176.600 -0.104 0.000 0.886 97 E CA -0.395 55.973 56.400 -0.053 0.000 0.767 97 E CB 1.398 31.069 29.700 -0.049 0.000 1.205 97 E HN 0.220 nan 8.360 nan 0.000 0.421 98 F N 1.687 121.696 119.950 0.098 0.000 2.371 98 F HA 0.082 4.610 4.527 0.002 0.000 0.329 98 F C 2.040 177.867 175.800 0.045 0.000 1.107 98 F CA -0.317 57.791 58.000 0.179 0.000 1.137 98 F CB 0.903 40.133 39.000 0.384 0.000 1.214 98 F HN 0.531 nan 8.300 nan 0.000 0.536 99 E N -0.071 120.181 120.200 0.087 0.000 2.265 99 E HA -0.227 4.124 4.350 0.002 0.000 0.196 99 E C 0.537 177.146 176.600 0.014 0.000 0.996 99 E CA 1.576 57.938 56.400 -0.064 0.000 0.832 99 E CB -0.408 29.140 29.700 -0.253 0.000 0.756 99 E HN 0.692 nan 8.360 nan 0.000 0.491 100 D N -0.661 119.824 120.400 0.141 0.000 2.342 100 D HA 0.143 4.784 4.640 0.002 0.000 0.221 100 D C 1.256 177.610 176.300 0.089 0.000 1.101 100 D CA 0.351 54.438 54.000 0.146 0.000 0.837 100 D CB 0.585 41.538 40.800 0.256 0.000 0.938 100 D HN 0.341 nan 8.370 nan 0.000 0.508 101 G N -0.777 108.064 108.800 0.067 0.000 2.232 101 G HA2 -0.168 3.793 3.960 0.002 0.000 0.226 101 G HA3 -0.168 3.793 3.960 0.002 0.000 0.226 101 G C 0.723 175.552 174.900 -0.119 0.000 0.996 101 G CA -0.121 44.973 45.100 -0.011 0.000 0.626 101 G HN 0.777 nan 8.290 nan 0.000 0.509 102 G N 0.314 108.984 108.800 -0.217 0.000 2.544 102 G HA2 0.627 4.588 3.960 0.002 0.000 0.242 102 G HA3 0.627 4.588 3.960 0.002 0.000 0.242 102 G C 0.309 174.937 174.900 -0.454 0.000 1.247 102 G CA 1.413 45.974 45.100 -0.900 0.000 0.840 102 G HN 1.801 nan 8.290 nan 0.000 0.578 103 S N -0.564 114.797 115.700 -0.564 0.000 2.625 103 S HA 0.888 5.359 4.470 0.002 0.000 0.271 103 S C -0.591 174.061 174.600 0.088 0.000 1.161 103 S CA -0.178 58.012 58.200 -0.016 0.000 0.820 103 S CB 1.875 65.045 63.200 -0.050 0.000 1.137 103 S HN 2.174 nan 8.310 nan 0.000 0.470 104 A N 0.564 123.453 122.820 0.115 0.000 2.612 104 A HA 0.881 5.202 4.320 0.002 0.000 0.293 104 A C -0.991 176.474 177.584 -0.199 0.000 1.075 104 A CA -0.767 51.242 52.037 -0.047 0.000 0.680 104 A CB 1.418 20.409 19.000 -0.015 0.000 1.279 104 A HN 1.138 nan 8.150 nan 0.000 0.411 105 S N -0.454 115.030 115.700 -0.359 0.000 2.557 105 S HA 0.749 5.220 4.470 0.002 0.000 0.291 105 S C -1.178 173.173 174.600 -0.415 0.000 1.116 105 S CA -0.559 57.466 58.200 -0.292 0.000 0.992 105 S CB 1.588 64.670 63.200 -0.196 0.000 1.028 105 S HN 1.823 nan 8.310 nan 0.000 0.484 106 V N 2.875 122.626 119.914 -0.272 0.000 2.932 106 V HA 0.905 5.026 4.120 0.002 0.000 0.307 106 V C -1.253 174.677 176.094 -0.273 0.000 1.147 106 V CA -0.336 61.831 62.300 -0.222 0.000 0.951 106 V CB 2.163 33.990 31.823 0.007 0.000 1.031 106 V HN 1.069 nan 8.190 nan 0.000 0.426 107 S N 4.637 120.091 115.700 -0.410 0.000 2.569 107 S HA 1.015 5.486 4.470 0.002 0.000 0.280 107 S C -0.603 173.489 174.600 -0.847 0.000 1.111 107 S CA -0.187 57.619 58.200 -0.657 0.000 0.887 107 S CB 1.960 64.897 63.200 -0.440 0.000 1.095 107 S HN 2.169 nan 8.310 nan 0.000 0.476 108 A N 1.429 123.509 122.820 -1.233 0.000 2.572 108 A HA 0.799 5.120 4.320 0.002 0.000 0.295 108 A C -1.560 175.493 177.584 -0.885 0.000 1.072 108 A CA -0.760 50.665 52.037 -1.020 0.000 0.691 108 A CB 1.247 19.539 19.000 -1.181 0.000 1.291 108 A HN 0.887 nan 8.150 nan 0.000 0.404 109 H N 0.718 119.582 119.070 -0.344 0.000 2.529 109 H HA 0.536 5.093 4.556 0.002 0.000 0.348 109 H C -1.159 174.110 175.328 -0.097 0.000 1.079 109 H CA -0.316 55.638 56.048 -0.156 0.000 1.198 109 H CB 1.540 31.261 29.762 -0.068 0.000 1.521 109 H HN 0.517 nan 8.280 nan 0.000 0.514 110 I N 2.901 123.568 120.570 0.161 0.000 2.382 110 I HA 0.169 4.340 4.170 0.002 0.000 0.286 110 I C 0.276 176.686 176.117 0.489 0.000 1.002 110 I CA -0.487 60.978 61.300 0.274 0.000 1.135 110 I CB 1.390 39.558 38.000 0.281 0.000 1.288 110 I HN 0.451 nan 8.210 nan 0.000 0.448 111 S N 6.555 122.552 115.700 0.496 0.000 2.704 111 S HA 0.840 5.311 4.470 0.002 0.000 0.305 111 S C -0.884 174.072 174.600 0.594 0.000 1.107 111 S CA -0.817 57.683 58.200 0.501 0.000 0.993 111 S CB 2.565 65.940 63.200 0.292 0.000 1.110 111 S HN 0.445 nan 8.310 nan 0.000 0.534 112 L N 0.893 122.397 121.223 0.468 0.000 2.410 112 L HA 0.720 5.061 4.340 0.002 0.000 0.270 112 L C -1.301 175.675 176.870 0.176 0.000 0.983 112 L CA -0.374 54.604 54.840 0.230 0.000 0.822 112 L CB 1.737 43.834 42.059 0.065 0.000 1.285 112 L HN 0.757 nan 8.230 nan 0.000 0.409 113 R N 3.690 124.292 120.500 0.170 0.000 2.538 113 R HA 0.701 5.042 4.340 0.002 0.000 0.292 113 R C 0.335 176.679 176.300 0.074 0.000 1.008 113 R CA -0.088 56.097 56.100 0.142 0.000 0.896 113 R CB 1.350 31.771 30.300 0.201 0.000 1.187 113 R HN 0.954 nan 8.270 nan 0.000 0.440 114 G N 3.493 112.306 108.800 0.021 0.000 2.596 114 G HA2 -0.421 3.540 3.960 0.002 0.000 0.304 114 G HA3 -0.421 3.540 3.960 0.002 0.000 0.304 114 G C 0.221 175.070 174.900 -0.085 0.000 1.189 114 G CA 0.728 45.821 45.100 -0.012 0.000 0.986 114 G HN 0.702 nan 8.290 nan 0.000 0.548 115 N N 0.520 119.156 118.700 -0.108 0.000 2.282 115 N HA 0.282 5.023 4.740 0.002 0.000 0.240 115 N C -0.055 175.294 175.510 -0.269 0.000 1.182 115 N CA 0.857 53.791 53.050 -0.192 0.000 0.874 115 N CB 0.517 38.944 38.487 -0.101 0.000 1.126 115 N HN 0.558 nan 8.380 nan 0.000 0.516 116 T N 1.296 115.696 114.554 -0.256 0.000 2.770 116 T HA 0.400 4.751 4.350 0.002 0.000 0.283 116 T C -0.742 173.732 174.700 -0.375 0.000 0.988 116 T CA -0.367 61.548 62.100 -0.308 0.000 0.957 116 T CB 0.456 69.138 68.868 -0.310 0.000 0.930 116 T HN -0.015 nan 8.240 nan 0.000 0.443 117 F N 2.595 122.439 119.950 -0.176 0.000 2.410 117 F HA 0.392 4.920 4.527 0.002 0.000 0.348 117 F C 0.047 175.734 175.800 -0.188 0.000 1.106 117 F CA -0.782 57.201 58.000 -0.028 0.000 1.163 117 F CB 0.519 39.654 39.000 0.226 0.000 1.129 117 F HN 0.509 nan 8.300 nan 0.000 0.516 118 Y N 2.752 123.238 120.300 0.310 0.000 2.369 118 Y HA 0.238 4.789 4.550 0.002 0.000 0.337 118 Y C 0.062 176.117 175.900 0.260 0.000 0.961 118 Y CA -0.535 57.692 58.100 0.212 0.000 1.186 118 Y CB 0.545 39.098 38.460 0.154 0.000 1.139 118 Y HN 0.448 nan 8.280 nan 0.000 0.494 119 H N 5.111 124.301 119.070 0.200 0.000 2.581 119 H HA 0.342 4.899 4.556 0.002 0.000 0.308 119 H C -1.134 174.360 175.328 0.277 0.000 1.040 119 H CA -0.629 55.544 56.048 0.208 0.000 1.231 119 H CB 1.023 30.890 29.762 0.176 0.000 1.396 119 H HN 0.650 nan 8.280 nan 0.000 0.467 120 K N 3.868 124.422 120.400 0.257 0.000 2.358 120 K HA 0.360 4.681 4.320 0.002 0.000 0.260 120 K C -0.979 175.691 176.600 0.118 0.000 0.956 120 K CA -0.581 55.878 56.287 0.287 0.000 0.834 120 K CB 0.856 33.511 32.500 0.258 0.000 1.102 120 K HN 0.673 nan 8.250 nan 0.000 0.431 121 S N 3.111 118.902 115.700 0.151 0.000 2.634 121 S HA 0.609 5.080 4.470 0.002 0.000 0.296 121 S C -1.184 173.416 174.600 0.000 0.000 1.104 121 S CA -1.087 57.109 58.200 -0.006 0.000 0.920 121 S CB 1.854 65.085 63.200 0.051 0.000 1.111 121 S HN 0.420 nan 8.310 nan 0.000 0.493 122 K N 1.134 121.497 120.400 -0.061 0.000 2.463 122 K HA 0.510 4.831 4.320 0.002 0.000 0.255 122 K C -2.010 174.589 176.600 -0.002 0.000 0.942 122 K CA -0.177 56.086 56.287 -0.039 0.000 0.814 122 K CB 1.843 34.303 32.500 -0.067 0.000 1.122 122 K HN 0.788 nan 8.250 nan 0.000 0.425 123 F N 1.113 120.982 119.950 -0.134 0.000 2.539 123 F HA 0.387 4.915 4.527 0.002 0.000 0.318 123 F C -0.785 174.965 175.800 -0.085 0.000 1.135 123 F CA -0.330 57.620 58.000 -0.084 0.000 0.915 123 F CB 1.937 40.916 39.000 -0.035 0.000 1.176 123 F HN 0.276 nan 8.300 nan 0.000 0.440 124 T N 4.468 118.833 114.554 -0.315 0.000 2.890 124 T HA 0.576 4.927 4.350 0.002 0.000 0.295 124 T C -0.255 174.340 174.700 -0.176 0.000 0.993 124 T CA -0.745 61.285 62.100 -0.116 0.000 0.979 124 T CB 1.346 70.155 68.868 -0.099 0.000 0.967 124 T HN 0.844 nan 8.240 nan 0.000 0.441 125 G N 1.664 110.540 108.800 0.127 0.000 2.416 125 G HA2 0.746 4.707 3.960 0.002 0.000 0.329 125 G HA3 0.746 4.707 3.960 0.002 0.000 0.329 125 G C -0.539 174.543 174.900 0.303 0.000 1.173 125 G CA -0.783 44.511 45.100 0.323 0.000 0.929 125 G HN 0.879 nan 8.290 nan 0.000 0.475 126 V N -0.585 119.458 119.914 0.215 0.000 3.159 126 V HA 0.649 4.770 4.120 0.002 0.000 0.308 126 V C 0.238 176.255 176.094 -0.129 0.000 1.190 126 V CA -1.248 61.099 62.300 0.077 0.000 1.037 126 V CB 1.847 33.671 31.823 0.002 0.000 1.060 126 V HN 0.751 nan 8.190 nan 0.000 0.437 127 N N -0.505 118.163 118.700 -0.054 0.000 2.714 127 N HA -0.193 4.548 4.740 0.002 0.000 0.250 127 N C -0.673 174.727 175.510 -0.183 0.000 1.117 127 N CA 1.152 54.136 53.050 -0.109 0.000 0.719 127 N CB -1.323 37.082 38.487 -0.137 0.000 1.081 127 N HN 0.750 nan 8.380 nan 0.000 0.557 128 F N 1.154 121.108 119.950 0.007 0.000 2.427 128 F HA 0.282 4.810 4.527 0.002 0.000 0.352 128 F C -1.365 174.434 175.800 -0.002 0.000 1.100 128 F CA -1.744 56.244 58.000 -0.020 0.000 1.191 128 F CB 0.403 39.361 39.000 -0.070 0.000 1.128 128 F HN -0.164 nan 8.300 nan 0.000 0.533 129 P HA 0.018 nan 4.420 nan 0.000 0.265 129 P C 0.069 177.431 177.300 0.103 0.000 1.193 129 P CA 0.220 63.382 63.100 0.103 0.000 0.765 129 P CB 0.917 32.672 31.700 0.091 0.000 0.823 130 A N 3.689 126.557 122.820 0.080 0.000 1.978 130 A HA -0.188 4.133 4.320 0.002 0.000 0.220 130 A C 1.330 178.942 177.584 0.046 0.000 1.170 130 A CA 2.010 54.088 52.037 0.069 0.000 0.636 130 A CB -0.886 18.150 19.000 0.059 0.000 0.810 130 A HN 0.642 nan 8.150 nan 0.000 0.448 131 D N -1.024 119.402 120.400 0.043 0.000 2.388 131 D HA 0.285 4.926 4.640 0.002 0.000 0.221 131 D C 0.744 177.060 176.300 0.027 0.000 1.133 131 D CA 0.369 54.386 54.000 0.028 0.000 0.831 131 D CB -0.710 40.107 40.800 0.028 0.000 0.962 131 D HN 0.259 nan 8.370 nan 0.000 0.502 132 G N 1.424 110.245 108.800 0.034 0.000 2.562 132 G HA2 0.325 4.286 3.960 0.002 0.000 0.275 132 G HA3 0.325 4.286 3.960 0.002 0.000 0.275 132 G C -1.322 173.551 174.900 -0.045 0.000 1.196 132 G CA -1.204 43.911 45.100 0.025 0.000 0.908 132 G HN -0.112 nan 8.290 nan 0.000 0.524 133 P HA -0.095 nan 4.420 nan 0.000 0.218 133 P C 1.764 178.943 177.300 -0.201 0.000 1.149 133 P CA 0.643 63.648 63.100 -0.158 0.000 0.817 133 P CB 0.281 31.854 31.700 -0.212 0.000 0.785 134 I N -0.504 119.908 120.570 -0.263 0.000 2.163 134 I HA -0.138 4.033 4.170 0.002 0.000 0.240 134 I C 2.322 178.312 176.117 -0.212 0.000 1.081 134 I CA 1.497 62.603 61.300 -0.322 0.000 1.353 134 I CB -1.322 36.308 38.000 -0.616 0.000 1.054 134 I HN -0.016 nan 8.210 nan 0.000 0.407 135 M N -0.038 119.471 119.600 -0.152 0.000 2.557 135 M HA -0.059 4.422 4.480 0.002 0.000 0.259 135 M C 1.568 177.827 176.300 -0.068 0.000 1.086 135 M CA 0.993 56.246 55.300 -0.078 0.000 1.096 135 M CB -0.875 31.720 32.600 -0.008 0.000 1.424 135 M HN 0.263 nan 8.290 nan 0.000 0.488 136 Q N -0.287 119.467 119.800 -0.077 0.000 2.319 136 Q HA 0.090 4.431 4.340 0.002 0.000 0.202 136 Q C 0.046 175.991 176.000 -0.092 0.000 0.896 136 Q CA -0.056 55.706 55.803 -0.069 0.000 0.942 136 Q CB -0.266 28.441 28.738 -0.051 0.000 1.083 136 Q HN 0.489 nan 8.270 nan 0.000 0.510 137 N N 1.543 120.172 118.700 -0.118 0.000 2.738 137 N HA -0.203 4.538 4.740 0.002 0.000 0.249 137 N C -0.150 175.290 175.510 -0.117 0.000 1.047 137 N CA 0.658 53.627 53.050 -0.135 0.000 0.707 137 N CB -0.841 37.558 38.487 -0.147 0.000 0.937 137 N HN 0.359 nan 8.380 nan 0.000 0.545 138 Q N -1.468 118.262 119.800 -0.116 0.000 2.282 138 Q HA 0.157 4.498 4.340 0.002 0.000 0.206 138 Q C 0.254 176.191 176.000 -0.105 0.000 0.878 138 Q CA 0.402 56.148 55.803 -0.096 0.000 0.944 138 Q CB 0.502 29.195 28.738 -0.075 0.000 1.100 138 Q HN 0.611 nan 8.270 nan 0.000 0.509 139 S N -0.943 114.672 115.700 -0.141 0.000 2.646 139 S HA 0.370 4.841 4.470 0.002 0.000 0.276 139 S C 0.431 174.947 174.600 -0.139 0.000 1.222 139 S CA -0.799 57.306 58.200 -0.158 0.000 1.014 139 S CB 2.141 65.195 63.200 -0.244 0.000 0.991 139 S HN 0.021 nan 8.310 nan 0.000 0.533 140 V N -0.149 119.689 119.914 -0.126 0.000 3.473 140 V HA 0.353 4.474 4.120 0.002 0.000 0.253 140 V C -0.743 175.300 176.094 -0.085 0.000 1.340 140 V CA 0.656 62.900 62.300 -0.092 0.000 1.103 140 V CB -0.098 31.689 31.823 -0.061 0.000 0.881 140 V HN 0.969 nan 8.190 nan 0.000 0.451 141 D N -2.363 117.967 120.400 -0.117 0.000 2.710 141 D HA 0.219 4.860 4.640 0.002 0.000 0.276 141 D C -1.912 174.317 176.300 -0.119 0.000 1.267 141 D CA -0.331 53.629 54.000 -0.067 0.000 0.772 141 D CB 1.206 42.023 40.800 0.028 0.000 1.299 141 D HN 0.163 nan 8.370 nan 0.000 0.421 142 W N 1.045 122.402 121.300 0.096 0.000 2.449 142 W HA 0.323 4.984 4.660 0.001 0.000 0.331 142 W C 0.989 177.551 176.519 0.071 0.000 1.119 142 W CA -0.481 56.918 57.345 0.089 0.000 1.240 142 W CB 0.944 30.450 29.460 0.076 0.000 1.251 142 W HN -0.039 nan 8.180 nan 0.000 0.576 143 E N 2.341 122.751 120.200 0.350 0.000 2.374 143 E HA 0.197 4.548 4.350 0.002 0.000 0.260 143 E C -2.015 174.698 176.600 0.189 0.000 1.101 143 E CA -1.562 54.970 56.400 0.219 0.000 0.907 143 E CB 0.051 29.872 29.700 0.203 0.000 1.014 143 E HN -0.004 nan 8.360 nan 0.000 0.427 144 P HA -0.002 nan 4.420 nan 0.000 0.269 144 P C -0.583 176.778 177.300 0.101 0.000 1.215 144 P CA 0.236 63.404 63.100 0.113 0.000 0.780 144 P CB 0.650 32.400 31.700 0.083 0.000 0.898 145 S N -0.308 115.455 115.700 0.104 0.000 2.671 145 S HA 0.726 5.197 4.470 0.002 0.000 0.277 145 S C -1.154 173.525 174.600 0.132 0.000 1.165 145 S CA -0.636 57.614 58.200 0.083 0.000 0.822 145 S CB 1.343 64.539 63.200 -0.007 0.000 1.150 145 S HN 0.228 nan 8.310 nan 0.000 0.479 146 T N 1.331 115.941 114.554 0.092 0.000 2.906 146 T HA 0.464 4.815 4.350 0.002 0.000 0.302 146 T C -1.074 173.688 174.700 0.103 0.000 1.002 146 T CA -0.437 61.723 62.100 0.100 0.000 0.988 146 T CB 1.137 70.004 68.868 -0.003 0.000 0.972 146 T HN 0.706 nan 8.240 nan 0.000 0.447 147 E N 2.866 123.181 120.200 0.191 0.000 2.216 147 E HA 0.324 4.675 4.350 0.002 0.000 0.279 147 E C -0.408 176.330 176.600 0.230 0.000 0.997 147 E CA -0.795 55.714 56.400 0.181 0.000 0.817 147 E CB 0.912 30.762 29.700 0.251 0.000 1.096 147 E HN 0.376 nan 8.360 nan 0.000 0.393 148 K N 4.737 125.259 120.400 0.203 0.000 2.227 148 K HA 0.248 4.569 4.320 0.002 0.000 0.280 148 K C -1.064 175.498 176.600 -0.063 0.000 1.041 148 K CA -0.575 55.787 56.287 0.124 0.000 0.905 148 K CB 0.471 33.065 32.500 0.158 0.000 1.068 148 K HN 0.384 nan 8.250 nan 0.000 0.470 149 I N 3.786 124.186 120.570 -0.283 0.000 2.354 149 I HA 0.217 4.388 4.170 0.002 0.000 0.292 149 I C 0.097 176.031 176.117 -0.304 0.000 0.989 149 I CA -0.231 60.883 61.300 -0.309 0.000 1.188 149 I CB 1.750 39.377 38.000 -0.621 0.000 1.342 149 I HN 0.657 nan 8.210 nan 0.000 0.457 150 T N 2.496 116.959 114.554 -0.152 0.000 2.916 150 T HA 0.953 5.304 4.350 0.002 0.000 0.292 150 T C -0.524 174.124 174.700 -0.087 0.000 1.055 150 T CA -0.946 61.086 62.100 -0.113 0.000 1.009 150 T CB 1.932 70.754 68.868 -0.077 0.000 1.118 150 T HN 0.663 nan 8.240 nan 0.000 0.497 151 A N 1.400 124.178 122.820 -0.071 0.000 2.340 151 A HA 0.930 5.251 4.320 0.002 0.000 0.331 151 A C -0.024 177.532 177.584 -0.046 0.000 1.140 151 A CA -0.674 51.319 52.037 -0.074 0.000 0.801 151 A CB 1.024 19.989 19.000 -0.058 0.000 1.234 151 A HN 1.961 nan 8.150 nan 0.000 0.469 152 S N 0.800 116.475 115.700 -0.042 0.000 2.586 152 S HA 0.468 4.939 4.470 0.002 0.000 0.296 152 S C -1.113 173.482 174.600 -0.008 0.000 1.120 152 S CA -0.470 57.718 58.200 -0.020 0.000 0.927 152 S CB 0.891 64.079 63.200 -0.019 0.000 1.114 152 S HN 0.860 nan 8.310 nan 0.000 0.453 153 D N 1.616 122.018 120.400 0.003 0.000 2.772 153 D HA -0.117 4.524 4.640 0.002 0.000 0.233 153 D C 1.273 177.591 176.300 0.031 0.000 1.143 153 D CA 2.667 56.675 54.000 0.014 0.000 0.700 153 D CB -1.565 39.242 40.800 0.011 0.000 1.076 153 D HN 2.100 nan 8.370 nan 0.000 0.430 154 G N -2.343 106.481 108.800 0.041 0.000 2.179 154 G HA2 -0.168 3.793 3.960 0.002 0.000 0.260 154 G HA3 -0.168 3.793 3.960 0.002 0.000 0.260 154 G C 0.423 175.412 174.900 0.147 0.000 0.977 154 G CA 1.073 46.230 45.100 0.094 0.000 0.641 154 G HN 1.400 nan 8.290 nan 0.000 0.533 155 V N -2.271 117.665 119.914 0.036 0.000 3.126 155 V HA 0.918 5.039 4.120 0.002 0.000 0.314 155 V C 0.299 176.270 176.094 -0.204 0.000 1.138 155 V CA -1.578 60.704 62.300 -0.031 0.000 1.034 155 V CB 2.185 34.035 31.823 0.045 0.000 1.075 155 V HN 0.352 nan 8.190 nan 0.000 0.442 156 L N 1.257 122.314 121.223 -0.276 0.000 2.330 156 L HA 0.701 5.042 4.340 0.002 0.000 0.271 156 L C -0.191 176.736 176.870 0.094 0.000 1.013 156 L CA -0.775 53.965 54.840 -0.167 0.000 0.816 156 L CB 2.129 43.995 42.059 -0.323 0.000 1.287 156 L HN 0.695 nan 8.230 nan 0.000 0.435 157 K N 0.539 120.992 120.400 0.089 0.000 2.371 157 K HA 0.663 4.984 4.320 0.002 0.000 0.251 157 K C -0.583 176.114 176.600 0.161 0.000 0.934 157 K CA -0.621 55.722 56.287 0.095 0.000 0.798 157 K CB 2.458 34.967 32.500 0.015 0.000 1.204 157 K HN 0.771 nan 8.250 nan 0.000 0.427 158 G N 1.690 110.609 108.800 0.198 0.000 2.513 158 G HA2 0.410 4.371 3.960 0.002 0.000 0.317 158 G HA3 0.410 4.371 3.960 0.002 0.000 0.317 158 G C -1.245 173.718 174.900 0.105 0.000 1.277 158 G CA -0.372 44.865 45.100 0.228 0.000 0.955 158 G HN 0.507 nan 8.290 nan 0.000 0.484 159 D N 0.648 121.095 120.400 0.079 0.000 2.696 159 D HA 0.463 5.104 4.640 0.002 0.000 0.251 159 D C -1.267 175.052 176.300 0.031 0.000 1.188 159 D CA -0.221 53.805 54.000 0.044 0.000 0.876 159 D CB 2.836 43.652 40.800 0.027 0.000 1.334 159 D HN 0.308 nan 8.370 nan 0.000 0.540 160 V N 1.679 121.579 119.914 -0.022 0.000 2.891 160 V HA 0.339 4.460 4.120 0.002 0.000 0.304 160 V C -1.015 174.935 176.094 -0.240 0.000 1.171 160 V CA -0.279 61.955 62.300 -0.110 0.000 0.943 160 V CB 2.364 34.094 31.823 -0.154 0.000 1.037 160 V HN 0.511 nan 8.190 nan 0.000 0.427 161 T N 8.211 122.632 114.554 -0.222 0.000 2.727 161 T HA 0.489 4.840 4.350 0.002 0.000 0.298 161 T C -0.032 174.388 174.700 -0.466 0.000 0.942 161 T CA -0.276 61.629 62.100 -0.326 0.000 0.997 161 T CB 0.397 69.144 68.868 -0.202 0.000 0.917 161 T HN 0.536 nan 8.240 nan 0.000 0.487 162 M N 3.065 122.265 119.600 -0.667 0.000 2.444 162 M HA 0.458 4.939 4.480 0.002 0.000 0.319 162 M C -0.982 175.044 176.300 -0.456 0.000 1.183 162 M CA -0.643 54.311 55.300 -0.577 0.000 1.032 162 M CB 1.099 33.057 32.600 -1.069 0.000 1.569 162 M HN 0.543 nan 8.290 nan 0.000 0.468 163 Y N 1.140 121.564 120.300 0.206 0.000 2.354 163 Y HA 0.473 5.024 4.550 0.002 0.000 0.330 163 Y C -0.474 175.599 175.900 0.287 0.000 1.011 163 Y CA -0.545 57.695 58.100 0.233 0.000 1.099 163 Y CB 1.478 40.006 38.460 0.114 0.000 1.179 163 Y HN 0.484 nan 8.280 nan 0.000 0.442 164 L N 4.121 125.527 121.223 0.304 0.000 2.349 164 L HA 0.367 4.708 4.340 0.002 0.000 0.275 164 L C 0.174 177.085 176.870 0.068 0.000 1.115 164 L CA -0.562 54.266 54.840 -0.020 0.000 0.820 164 L CB 1.016 42.979 42.059 -0.160 0.000 1.135 164 L HN 0.513 nan 8.230 nan 0.000 0.445 165 K N 4.370 124.769 120.400 -0.003 0.000 2.258 165 K HA 0.431 4.752 4.320 0.002 0.000 0.284 165 K C -0.794 175.794 176.600 -0.020 0.000 1.051 165 K CA -0.531 55.766 56.287 0.017 0.000 0.923 165 K CB 0.677 33.184 32.500 0.012 0.000 1.046 165 K HN 0.502 nan 8.250 nan 0.000 0.474 166 L N 4.174 125.400 121.223 0.005 0.000 2.399 166 L HA 0.122 4.463 4.340 0.002 0.000 0.266 166 L C 1.853 178.710 176.870 -0.021 0.000 1.114 166 L CA -0.292 54.540 54.840 -0.013 0.000 0.804 166 L CB 1.289 43.359 42.059 0.018 0.000 1.146 166 L HN 0.843 nan 8.230 nan 0.000 0.451 167 E N 1.404 121.583 120.200 -0.035 0.000 2.070 167 E HA -0.210 4.141 4.350 0.002 0.000 0.197 167 E C 1.458 178.045 176.600 -0.022 0.000 1.004 167 E CA 1.590 57.970 56.400 -0.034 0.000 0.805 167 E CB -0.200 29.475 29.700 -0.042 0.000 0.744 167 E HN 0.900 nan 8.360 nan 0.000 0.451 168 G N 0.259 109.051 108.800 -0.015 0.000 3.042 168 G HA2 0.420 4.381 3.960 0.002 0.000 0.212 168 G HA3 0.420 4.381 3.960 0.002 0.000 0.212 168 G C 0.472 175.369 174.900 -0.004 0.000 1.166 168 G CA 0.148 45.242 45.100 -0.009 0.000 0.767 168 G HN 0.678 nan 8.290 nan 0.000 0.546 169 G N -2.101 106.699 108.800 -0.001 0.000 2.440 169 G HA2 0.544 4.505 3.960 0.002 0.000 0.684 169 G HA3 0.544 4.505 3.960 0.002 0.000 0.684 169 G C 0.173 175.081 174.900 0.014 0.000 1.309 169 G CA 0.052 45.154 45.100 0.003 0.000 0.931 169 G HN 2.073 nan 8.290 nan 0.000 0.612 170 G N -0.172 108.638 108.800 0.016 0.000 2.712 170 G HA2 0.443 4.404 3.960 0.002 0.000 0.683 170 G HA3 0.443 4.404 3.960 0.002 0.000 0.683 170 G C -0.430 174.503 174.900 0.056 0.000 1.320 170 G CA 0.556 45.674 45.100 0.030 0.000 0.847 170 G HN 2.697 nan 8.290 nan 0.000 0.553 171 N N -0.650 118.103 118.700 0.088 0.000 2.509 171 N HA 0.673 5.414 4.740 0.002 0.000 0.280 171 N C -1.119 174.546 175.510 0.258 0.000 1.306 171 N CA -0.733 52.416 53.050 0.165 0.000 0.782 171 N CB 2.293 40.872 38.487 0.154 0.000 1.493 171 N HN 1.019 nan 8.380 nan 0.000 0.498 172 H N -0.766 118.431 119.070 0.211 0.000 2.840 172 H HA 0.311 4.868 4.556 0.002 0.000 0.340 172 H C -1.037 174.437 175.328 0.244 0.000 1.004 172 H CA -0.681 55.495 56.048 0.213 0.000 1.288 172 H CB 1.486 31.353 29.762 0.174 0.000 1.607 172 H HN 0.545 nan 8.280 nan 0.000 0.522 173 K N 4.028 124.435 120.400 0.013 0.000 2.185 173 K HA 0.455 4.776 4.320 0.002 0.000 0.271 173 K C -1.266 175.271 176.600 -0.105 0.000 1.013 173 K CA -0.442 55.748 56.287 -0.162 0.000 0.943 173 K CB 0.647 33.029 32.500 -0.197 0.000 0.998 173 K HN 0.564 nan 8.250 nan 0.000 0.468 174 C N 3.861 123.020 119.300 -0.236 0.000 2.642 174 C HA 0.289 4.750 4.460 0.002 0.000 0.344 174 C C -1.367 173.422 174.990 -0.336 0.000 1.110 174 C CA -0.665 58.165 59.018 -0.315 0.000 1.298 174 C CB 1.357 28.842 27.740 -0.425 0.000 1.827 174 C HN 0.962 nan 8.230 nan 0.000 0.467 175 Q N 3.663 123.328 119.800 -0.225 0.000 2.278 175 Q HA 0.650 4.991 4.340 0.002 0.000 0.257 175 Q C -1.371 174.657 176.000 0.048 0.000 0.928 175 Q CA -0.015 55.702 55.803 -0.143 0.000 0.932 175 Q CB 0.531 29.205 28.738 -0.106 0.000 1.221 175 Q HN 0.609 nan 8.270 nan 0.000 0.434 176 F N 2.868 122.654 119.950 -0.273 0.000 2.420 176 F HA 0.498 5.026 4.527 0.002 0.000 0.342 176 F C -0.074 175.627 175.800 -0.165 0.000 1.113 176 F CA -0.861 56.986 58.000 -0.255 0.000 1.059 176 F CB 1.486 40.298 39.000 -0.312 0.000 1.128 176 F HN 0.392 nan 8.300 nan 0.000 0.475 177 K N 2.544 122.952 120.400 0.014 0.000 2.535 177 K HA 0.539 4.860 4.320 0.002 0.000 0.253 177 K C -0.991 175.567 176.600 -0.070 0.000 0.953 177 K CA -0.531 55.744 56.287 -0.021 0.000 0.863 177 K CB 2.045 34.524 32.500 -0.035 0.000 1.111 177 K HN 0.537 nan 8.250 nan 0.000 0.431 178 T N 1.001 115.500 114.554 -0.092 0.000 2.887 178 T HA 0.409 4.760 4.350 0.002 0.000 0.288 178 T C -0.462 174.046 174.700 -0.319 0.000 1.021 178 T CA -0.642 61.313 62.100 -0.241 0.000 1.000 178 T CB 1.857 70.475 68.868 -0.417 0.000 1.034 178 T HN 0.286 nan 8.240 nan 0.000 0.467 179 T N 2.650 117.000 114.554 -0.341 0.000 2.812 179 T HA 0.516 4.867 4.350 0.002 0.000 0.282 179 T C -1.282 173.258 174.700 -0.267 0.000 0.990 179 T CA -0.511 61.456 62.100 -0.221 0.000 0.960 179 T CB 0.358 69.181 68.868 -0.075 0.000 0.948 179 T HN 0.424 nan 8.240 nan 0.000 0.438 180 Y N 2.153 122.549 120.300 0.160 0.000 2.331 180 Y HA 0.527 5.077 4.550 0.002 0.000 0.338 180 Y C 0.596 176.645 175.900 0.249 0.000 0.992 180 Y CA -0.978 57.292 58.100 0.283 0.000 1.121 180 Y CB 1.258 39.951 38.460 0.388 0.000 1.184 180 Y HN 0.332 nan 8.280 nan 0.000 0.469 181 K N 2.533 123.191 120.400 0.430 0.000 2.502 181 K HA 0.736 5.057 4.320 0.002 0.000 0.254 181 K C -0.723 176.058 176.600 0.301 0.000 0.947 181 K CA -0.806 55.685 56.287 0.341 0.000 0.834 181 K CB 2.013 34.629 32.500 0.194 0.000 1.112 181 K HN 0.731 nan 8.250 nan 0.000 0.427 182 A N 1.743 124.720 122.820 0.261 0.000 2.407 182 A HA 0.437 4.758 4.320 0.002 0.000 0.248 182 A C 1.177 178.746 177.584 -0.025 0.000 1.082 182 A CA 0.129 52.144 52.037 -0.037 0.000 0.785 182 A CB 0.553 19.337 19.000 -0.360 0.000 1.020 182 A HN 0.911 nan 8.150 nan 0.000 0.489 183 A N 1.299 124.067 122.820 -0.087 0.000 2.014 183 A HA 0.101 4.422 4.320 0.002 0.000 0.218 183 A C 1.148 178.696 177.584 -0.059 0.000 1.163 183 A CA 1.748 53.750 52.037 -0.058 0.000 0.652 183 A CB -0.129 18.822 19.000 -0.082 0.000 0.808 183 A HN 0.760 nan 8.150 nan 0.000 0.449 184 K N -0.127 120.217 120.400 -0.093 0.000 2.426 184 K HA 0.356 4.677 4.320 0.002 0.000 0.251 184 K C -0.639 175.909 176.600 -0.087 0.000 0.941 184 K CA -0.822 55.419 56.287 -0.076 0.000 0.808 184 K CB 1.311 33.764 32.500 -0.079 0.000 1.265 184 K HN 0.075 nan 8.250 nan 0.000 0.432 185 K N 4.088 124.457 120.400 -0.052 0.000 2.491 185 K HA -0.020 4.301 4.320 0.002 0.000 0.279 185 K C -0.105 176.448 176.600 -0.079 0.000 1.026 185 K CA -0.125 56.137 56.287 -0.041 0.000 1.070 185 K CB 0.295 32.783 32.500 -0.020 0.000 0.887 185 K HN 0.395 nan 8.250 nan 0.000 0.481 186 I N 6.190 126.702 120.570 -0.097 0.000 2.474 186 I HA -0.089 4.082 4.170 0.002 0.000 0.287 186 I C 1.424 177.501 176.117 -0.068 0.000 1.048 186 I CA -0.041 61.172 61.300 -0.145 0.000 1.383 186 I CB 0.901 38.753 38.000 -0.247 0.000 1.412 186 I HN 0.789 nan 8.210 nan 0.000 0.531 187 L N 6.037 127.219 121.223 -0.070 0.000 2.017 187 L HA -0.046 4.295 4.340 0.002 0.000 0.208 187 L C 1.073 177.927 176.870 -0.026 0.000 1.073 187 L CA 2.000 56.817 54.840 -0.040 0.000 0.745 187 L CB -0.180 41.856 42.059 -0.038 0.000 0.894 187 L HN 0.412 nan 8.230 nan 0.000 0.432 188 K N 0.948 121.329 120.400 -0.033 0.000 2.521 188 K HA 0.265 4.586 4.320 0.002 0.000 0.248 188 K C -1.028 175.570 176.600 -0.003 0.000 0.978 188 K CA -0.515 55.761 56.287 -0.018 0.000 0.947 188 K CB 0.809 33.295 32.500 -0.023 0.000 1.165 188 K HN 0.057 nan 8.250 nan 0.000 0.445 189 M N 5.213 124.826 119.600 0.022 0.000 2.217 189 M HA 0.267 4.748 4.480 0.002 0.000 0.354 189 M C -1.881 174.433 176.300 0.024 0.000 1.225 189 M CA -2.084 53.249 55.300 0.054 0.000 1.137 189 M CB 0.563 33.195 32.600 0.053 0.000 1.576 189 M HN 0.265 nan 8.290 nan 0.000 0.461 190 P HA 0.377 nan 4.420 nan 0.000 0.281 190 P C -0.157 177.170 177.300 0.044 0.000 1.264 190 P CA -0.319 62.789 63.100 0.015 0.000 0.824 190 P CB 1.046 32.750 31.700 0.006 0.000 1.092 191 G N 0.255 109.085 108.800 0.051 0.000 2.532 191 G HA2 0.309 4.270 3.960 0.002 0.000 0.291 191 G HA3 0.309 4.270 3.960 0.002 0.000 0.291 191 G C -0.418 174.549 174.900 0.112 0.000 1.349 191 G CA -0.547 44.582 45.100 0.049 0.000 1.038 191 G HN 0.499 nan 8.290 nan 0.000 0.518 192 S N 0.495 116.208 115.700 0.021 0.000 2.562 192 S HA 0.401 4.872 4.470 0.002 0.000 0.281 192 S C 0.063 174.631 174.600 -0.054 0.000 1.333 192 S CA -0.088 58.072 58.200 -0.067 0.000 1.052 192 S CB 0.165 63.284 63.200 -0.136 0.000 0.884 192 S HN 0.846 nan 8.310 nan 0.000 0.506 193 H N 0.087 118.961 119.070 -0.327 0.000 2.917 193 H HA 0.479 5.036 4.556 0.002 0.000 0.269 193 H C -2.032 172.925 175.328 -0.617 0.000 1.488 193 H CA -0.797 54.999 56.048 -0.419 0.000 1.173 193 H CB 0.247 29.899 29.762 -0.182 0.000 1.868 193 H HN 0.518 nan 8.280 nan 0.000 0.600 194 Y N -0.505 119.664 120.300 -0.218 0.000 2.570 194 Y HA 0.653 5.204 4.550 0.002 0.000 0.345 194 Y C -0.079 175.603 175.900 -0.364 0.000 1.014 194 Y CA -1.031 56.837 58.100 -0.386 0.000 1.063 194 Y CB 2.269 40.392 38.460 -0.561 0.000 1.272 194 Y HN 0.448 nan 8.280 nan 0.000 0.477 195 I N 1.465 122.011 120.570 -0.039 0.000 2.478 195 I HA 0.309 4.480 4.170 0.002 0.000 0.287 195 I C -0.870 175.175 176.117 -0.120 0.000 1.042 195 I CA -0.473 60.757 61.300 -0.116 0.000 1.067 195 I CB 1.858 39.739 38.000 -0.198 0.000 1.233 195 I HN 0.469 nan 8.210 nan 0.000 0.431 196 S N 5.092 120.783 115.700 -0.015 0.000 2.480 196 S HA 0.520 4.991 4.470 0.002 0.000 0.286 196 S C -0.591 173.910 174.600 -0.166 0.000 1.180 196 S CA -0.534 57.678 58.200 0.020 0.000 1.075 196 S CB 0.586 63.845 63.200 0.097 0.000 0.996 196 S HN 0.443 nan 8.310 nan 0.000 0.487 197 H N 2.004 121.099 119.070 0.042 0.000 2.731 197 H HA 0.537 5.094 4.556 0.002 0.000 0.368 197 H C -0.410 174.940 175.328 0.037 0.000 1.168 197 H CA -0.976 55.090 56.048 0.030 0.000 1.181 197 H CB 1.514 31.279 29.762 0.006 0.000 1.743 197 H HN 0.418 nan 8.280 nan 0.000 0.547 198 R N 1.906 122.515 120.500 0.182 0.000 2.721 198 R HA 0.175 4.516 4.340 0.002 0.000 0.272 198 R C -1.337 175.039 176.300 0.127 0.000 1.721 198 R CA -0.714 55.465 56.100 0.131 0.000 1.325 198 R CB 1.299 31.657 30.300 0.096 0.000 1.271 198 R HN 0.225 nan 8.270 nan 0.000 0.556 199 L N 3.022 124.331 121.223 0.145 0.000 2.282 199 L HA 0.532 4.873 4.340 0.002 0.000 0.288 199 L C -0.911 176.056 176.870 0.162 0.000 1.033 199 L CA -0.466 54.462 54.840 0.146 0.000 0.807 199 L CB 1.770 43.931 42.059 0.170 0.000 1.209 199 L HN 0.202 nan 8.230 nan 0.000 0.423 200 V N 5.496 125.478 119.914 0.114 0.000 2.709 200 V HA 0.666 4.787 4.120 0.002 0.000 0.308 200 V C -0.386 175.745 176.094 0.062 0.000 1.062 200 V CA -0.799 61.556 62.300 0.092 0.000 0.901 200 V CB 1.935 33.794 31.823 0.061 0.000 1.003 200 V HN 0.888 nan 8.190 nan 0.000 0.425 201 R N 2.180 122.709 120.500 0.048 0.000 2.832 201 R HA 0.891 5.232 4.340 0.002 0.000 0.271 201 R C -1.100 175.168 176.300 -0.052 0.000 0.996 201 R CA -1.068 55.029 56.100 -0.006 0.000 0.977 201 R CB 2.225 32.537 30.300 0.019 0.000 1.168 201 R HN 0.530 nan 8.270 nan 0.000 0.482 202 K N 1.175 121.511 120.400 -0.106 0.000 2.640 202 K HA 0.299 4.620 4.320 0.002 0.000 0.245 202 K C -1.628 174.869 176.600 -0.170 0.000 0.962 202 K CA -0.262 55.960 56.287 -0.108 0.000 0.896 202 K CB 2.264 34.714 32.500 -0.084 0.000 1.147 202 K HN 0.737 nan 8.250 nan 0.000 0.445 203 T N 2.704 117.154 114.554 -0.173 0.000 2.856 203 T HA 0.419 4.770 4.350 0.002 0.000 0.283 203 T C -1.028 173.571 174.700 -0.168 0.000 1.008 203 T CA -0.760 61.206 62.100 -0.222 0.000 0.997 203 T CB 1.335 70.051 68.868 -0.254 0.000 0.992 203 T HN 0.435 nan 8.240 nan 0.000 0.454 204 E N 1.776 121.872 120.200 -0.174 0.000 2.502 204 E HA 0.464 4.815 4.350 0.002 0.000 0.261 204 E C 0.581 177.097 176.600 -0.139 0.000 0.974 204 E CA -0.539 55.782 56.400 -0.132 0.000 0.795 204 E CB 1.490 31.126 29.700 -0.107 0.000 1.385 204 E HN 0.959 nan 8.360 nan 0.000 0.400 205 G N 3.996 112.714 108.800 -0.137 0.000 2.556 205 G HA2 -0.365 3.596 3.960 0.002 0.000 0.283 205 G HA3 -0.365 3.596 3.960 0.002 0.000 0.283 205 G C 0.506 175.305 174.900 -0.168 0.000 1.177 205 G CA 0.227 45.246 45.100 -0.135 0.000 0.978 205 G HN 0.520 nan 8.290 nan 0.000 0.554 206 N N 1.153 119.766 118.700 -0.144 0.000 2.370 206 N HA 0.284 5.025 4.740 0.002 0.000 0.198 206 N C 0.340 175.756 175.510 -0.156 0.000 1.156 206 N CA 0.442 53.403 53.050 -0.149 0.000 0.839 206 N CB -0.006 38.420 38.487 -0.102 0.000 0.989 206 N HN 0.523 nan 8.380 nan 0.000 0.468 207 I N 0.154 120.613 120.570 -0.185 0.000 2.406 207 I HA 0.251 4.422 4.170 0.002 0.000 0.290 207 I C -0.322 175.607 176.117 -0.314 0.000 0.999 207 I CA -0.329 60.850 61.300 -0.201 0.000 1.124 207 I CB 1.876 39.797 38.000 -0.132 0.000 1.289 207 I HN -0.235 nan 8.210 nan 0.000 0.441 208 T N 5.042 119.329 114.554 -0.446 0.000 2.861 208 T HA 0.356 4.707 4.350 0.002 0.000 0.287 208 T C -0.653 173.807 174.700 -0.401 0.000 1.003 208 T CA -0.680 61.065 62.100 -0.592 0.000 0.977 208 T CB 1.904 69.951 68.868 -1.369 0.000 0.996 208 T HN 0.465 nan 8.240 nan 0.000 0.448 209 E N 2.267 122.300 120.200 -0.278 0.000 2.179 209 E HA 0.614 4.965 4.350 0.002 0.000 0.275 209 E C -0.826 175.685 176.600 -0.147 0.000 0.945 209 E CA -0.618 55.678 56.400 -0.173 0.000 0.792 209 E CB 1.532 31.163 29.700 -0.114 0.000 1.125 209 E HN 0.386 nan 8.360 nan 0.000 0.397 210 L N 2.092 123.249 121.223 -0.110 0.000 2.341 210 L HA 0.692 5.033 4.340 0.002 0.000 0.267 210 L C -0.913 175.911 176.870 -0.077 0.000 1.009 210 L CA -1.161 53.640 54.840 -0.065 0.000 0.819 210 L CB 2.061 44.098 42.059 -0.036 0.000 1.323 210 L HN 0.262 nan 8.230 nan 0.000 0.425 211 V N 0.991 120.871 119.914 -0.056 0.000 2.733 211 V HA 0.444 4.565 4.120 0.002 0.000 0.306 211 V C -0.904 175.150 176.094 -0.067 0.000 1.084 211 V CA -0.580 61.659 62.300 -0.102 0.000 0.905 211 V CB 2.226 34.028 31.823 -0.035 0.000 1.010 211 V HN 0.791 nan 8.190 nan 0.000 0.424 212 E N 2.562 122.681 120.200 -0.136 0.000 2.292 212 E HA 0.498 4.849 4.350 0.002 0.000 0.272 212 E C -1.903 174.678 176.600 -0.031 0.000 0.881 212 E CA -0.637 55.743 56.400 -0.034 0.000 0.754 212 E CB 2.187 31.887 29.700 0.000 0.000 1.201 212 E HN 0.723 nan 8.360 nan 0.000 0.425 213 D N 2.321 122.761 120.400 0.066 0.000 2.593 213 D HA 0.494 5.135 4.640 0.002 0.000 0.251 213 D C -1.344 175.002 176.300 0.078 0.000 1.140 213 D CA -0.300 53.763 54.000 0.105 0.000 0.855 213 D CB 1.831 42.714 40.800 0.139 0.000 1.267 213 D HN 0.463 nan 8.370 nan 0.000 0.532 214 A N 1.856 124.709 122.820 0.055 0.000 2.393 214 A HA 0.724 5.045 4.320 0.002 0.000 0.306 214 A C -0.959 176.600 177.584 -0.041 0.000 1.050 214 A CA -0.595 51.415 52.037 -0.046 0.000 0.724 214 A CB 1.638 20.585 19.000 -0.087 0.000 1.248 214 A HN 0.292 nan 8.150 nan 0.000 0.424 215 V N 1.162 121.026 119.914 -0.082 0.000 2.686 215 V HA 0.716 4.837 4.120 0.002 0.000 0.306 215 V C 0.397 176.465 176.094 -0.043 0.000 1.065 215 V CA -0.427 61.844 62.300 -0.048 0.000 0.894 215 V CB 1.636 33.452 31.823 -0.012 0.000 1.004 215 V HN 1.363 nan 8.190 nan 0.000 0.424 216 A N 4.402 127.099 122.820 -0.206 0.000 2.304 216 A HA 0.920 5.241 4.320 0.002 0.000 0.301 216 A C -0.230 177.343 177.584 -0.018 0.000 1.132 216 A CA -0.174 51.689 52.037 -0.291 0.000 0.819 216 A CB 0.434 18.748 19.000 -1.143 0.000 1.094 216 A HN 1.223 nan 8.150 nan 0.000 0.492 217 H N -0.815 118.238 119.070 -0.028 0.000 2.932 217 H HA 0.692 5.249 4.556 0.002 0.000 0.307 217 H C -0.195 175.214 175.328 0.134 0.000 1.391 217 H CA -0.259 55.808 56.048 0.032 0.000 1.130 217 H CB 0.104 29.887 29.762 0.035 0.000 1.836 217 H HN 1.068 nan 8.280 nan 0.000 0.522 218 S N 0.000 115.822 115.700 0.203 0.000 2.498 218 S HA 0.000 4.471 4.470 0.002 0.000 0.327 218 S CA 0.000 58.301 58.200 0.169 0.000 1.107 218 S CB 0.000 63.385 63.200 0.308 0.000 0.593 218 S HN 0.000 nan 8.310 nan 0.000 0.517