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 2ojk_1_B DATA FIRST_RESID 4 DATA SEQUENCE SKHGLTKEMT MKYRMEGCVD GHKFVITGEG IGYPFKGKQA INLCVVEGGP DATA SEQUENCE LPFAEDILSA AFXXXNRVFT EYPQDIVDYF KNSCPAGYTW DRSFLFEDGA DATA SEQUENCE VCICNADITV SVEENCMYHE SKFYGVNFPA DGPVMKKMTD NWEPSCEKII DATA SEQUENCE PVPKQGILKG DVSMYLLLKD GGRLRCQFDT VYKAKSVPRK MPDWHFIQHK DATA SEQUENCE LTREDRSDAK NQKWHLTEHA IASGSALP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.614 174.600 0.024 0.000 1.055 4 S CA 0.000 58.229 58.200 0.048 0.000 1.107 4 S CB 0.000 63.228 63.200 0.046 0.000 0.593 5 K N 1.134 121.539 120.400 0.008 0.000 2.326 5 K HA 0.426 4.748 4.320 0.004 0.000 0.275 5 K C 0.565 177.161 176.600 -0.005 0.000 1.018 5 K CA 0.775 57.004 56.287 -0.097 0.000 0.962 5 K CB -0.023 32.391 32.500 -0.143 0.000 0.953 5 K HN 0.585 nan 8.250 nan 0.000 0.475 6 H N 1.606 120.702 119.070 0.043 0.000 3.047 6 H HA -0.208 4.351 4.556 0.004 0.000 0.263 6 H C 0.772 176.120 175.328 0.034 0.000 1.168 6 H CA 0.790 56.856 56.048 0.029 0.000 1.152 6 H CB -1.526 28.249 29.762 0.022 0.000 1.278 6 H HN 0.979 nan 8.280 nan 0.000 0.339 7 G N -0.390 108.476 108.800 0.110 0.000 2.153 7 G HA2 -0.318 3.644 3.960 0.004 0.000 0.252 7 G HA3 -0.318 3.644 3.960 0.004 0.000 0.252 7 G C 0.091 175.050 174.900 0.097 0.000 0.994 7 G CA 0.419 45.572 45.100 0.088 0.000 0.698 7 G HN 0.453 nan 8.290 nan 0.000 0.521 8 L N 0.917 122.219 121.223 0.132 0.000 2.322 8 L HA 0.753 5.095 4.340 0.004 0.000 0.279 8 L C 0.971 177.962 176.870 0.201 0.000 1.036 8 L CA -0.315 54.607 54.840 0.136 0.000 0.807 8 L CB 1.887 44.017 42.059 0.118 0.000 1.226 8 L HN 0.357 nan 8.230 nan 0.000 0.433 9 T N -2.340 112.323 114.554 0.181 0.000 2.927 9 T HA 0.347 4.700 4.350 0.004 0.000 0.286 9 T C 0.692 175.576 174.700 0.306 0.000 1.040 9 T CA -0.930 61.297 62.100 0.211 0.000 1.010 9 T CB 1.948 70.891 68.868 0.124 0.000 1.177 9 T HN 0.468 nan 8.240 nan 0.000 0.546 10 K N -0.024 120.550 120.400 0.289 0.000 2.147 10 K HA -0.035 4.287 4.320 0.004 0.000 0.205 10 K C 0.760 177.548 176.600 0.314 0.000 1.049 10 K CA 1.307 57.812 56.287 0.364 0.000 0.936 10 K CB 0.080 32.729 32.500 0.248 0.000 0.722 10 K HN 0.737 nan 8.250 nan 0.000 0.446 11 E N 0.507 120.804 120.200 0.163 0.000 2.260 11 E HA 0.282 4.635 4.350 0.004 0.000 0.266 11 E C -1.243 175.332 176.600 -0.042 0.000 0.887 11 E CA -0.368 56.006 56.400 -0.044 0.000 0.777 11 E CB 1.065 30.792 29.700 0.045 0.000 1.205 11 E HN -0.055 nan 8.360 nan 0.000 0.414 12 M N 2.209 121.761 119.600 -0.081 0.000 2.572 12 M HA 0.372 4.854 4.480 0.004 0.000 0.299 12 M C -0.158 176.129 176.300 -0.022 0.000 1.205 12 M CA -0.990 54.313 55.300 0.005 0.000 0.876 12 M CB 2.370 35.019 32.600 0.083 0.000 1.728 12 M HN 0.606 nan 8.290 nan 0.000 0.458 13 T N -0.411 114.132 114.554 -0.019 0.000 2.881 13 T HA 0.850 5.203 4.350 0.004 0.000 0.278 13 T C -0.480 174.179 174.700 -0.069 0.000 0.982 13 T CA -0.747 61.323 62.100 -0.050 0.000 0.989 13 T CB 1.169 70.002 68.868 -0.058 0.000 1.058 13 T HN 0.574 nan 8.240 nan 0.000 0.529 14 M N 0.532 120.058 119.600 -0.123 0.000 2.484 14 M HA 0.516 4.999 4.480 0.004 0.000 0.289 14 M C -0.755 175.338 176.300 -0.344 0.000 1.206 14 M CA -0.506 54.641 55.300 -0.256 0.000 0.892 14 M CB 2.915 35.394 32.600 -0.202 0.000 1.712 14 M HN 0.572 nan 8.290 nan 0.000 0.462 15 K N 1.202 121.234 120.400 -0.613 0.000 2.375 15 K HA 0.754 5.076 4.320 0.004 0.000 0.249 15 K C -1.873 174.446 176.600 -0.469 0.000 0.942 15 K CA -0.842 55.189 56.287 -0.427 0.000 0.806 15 K CB 2.558 34.770 32.500 -0.478 0.000 1.227 15 K HN 0.574 nan 8.250 nan 0.000 0.430 16 Y N 0.298 120.603 120.300 0.007 0.000 2.477 16 Y HA 0.453 5.006 4.550 0.004 0.000 0.347 16 Y C -0.276 175.730 175.900 0.176 0.000 0.981 16 Y CA -0.945 57.245 58.100 0.150 0.000 1.033 16 Y CB 2.149 40.679 38.460 0.118 0.000 1.245 16 Y HN 0.338 nan 8.280 nan 0.000 0.455 17 R N 3.976 124.706 120.500 0.384 0.000 2.514 17 R HA 0.583 4.925 4.340 0.004 0.000 0.296 17 R C -1.785 174.705 176.300 0.316 0.000 1.012 17 R CA -0.621 55.656 56.100 0.295 0.000 0.897 17 R CB 1.529 31.943 30.300 0.189 0.000 1.184 17 R HN 0.955 nan 8.270 nan 0.000 0.440 18 M N 3.648 123.447 119.600 0.331 0.000 2.294 18 M HA 0.393 4.875 4.480 0.004 0.000 0.335 18 M C -1.307 175.063 176.300 0.117 0.000 1.079 18 M CA -0.343 55.105 55.300 0.246 0.000 0.982 18 M CB 1.864 34.648 32.600 0.307 0.000 1.651 18 M HN 0.602 nan 8.290 nan 0.000 0.437 19 E N 2.393 122.586 120.200 -0.012 0.000 2.222 19 E HA 0.780 5.133 4.350 0.004 0.000 0.267 19 E C -0.690 175.664 176.600 -0.410 0.000 0.884 19 E CA -0.698 55.587 56.400 -0.192 0.000 0.764 19 E CB 2.431 32.070 29.700 -0.103 0.000 1.169 19 E HN 0.898 nan 8.360 nan 0.000 0.413 20 G N 0.297 108.498 108.800 -0.998 0.000 2.663 20 G HA2 0.528 4.490 3.960 0.004 0.000 0.299 20 G HA3 0.528 4.490 3.960 0.004 0.000 0.299 20 G C -1.667 172.518 174.900 -1.191 0.000 1.372 20 G CA -0.485 43.895 45.100 -1.200 0.000 0.781 20 G HN 0.600 nan 8.290 nan 0.000 0.491 21 C N 0.288 119.125 119.300 -0.771 0.000 2.833 21 C HA 0.638 5.100 4.460 0.004 0.000 0.383 21 C C -1.199 173.812 174.990 0.036 0.000 1.058 21 C CA -0.359 58.470 59.018 -0.314 0.000 1.259 21 C CB 0.127 27.558 27.740 -0.515 0.000 1.726 21 C HN 0.680 nan 8.230 nan 0.000 0.484 22 V N 6.520 126.624 119.914 0.317 0.000 2.407 22 V HA 0.460 4.582 4.120 0.004 0.000 0.291 22 V C -0.041 176.191 176.094 0.231 0.000 1.018 22 V CA -0.060 62.359 62.300 0.200 0.000 0.842 22 V CB 1.528 33.226 31.823 -0.208 0.000 0.996 22 V HN 0.963 nan 8.190 nan 0.000 0.426 23 D N 4.819 125.346 120.400 0.211 0.000 2.740 23 D HA -0.219 4.423 4.640 0.004 0.000 0.231 23 D C 1.363 177.772 176.300 0.181 0.000 1.194 23 D CA 1.576 55.687 54.000 0.185 0.000 0.673 23 D CB -0.633 40.277 40.800 0.183 0.000 0.995 23 D HN 1.346 nan 8.370 nan 0.000 0.411 24 G N 0.278 109.180 108.800 0.171 0.000 2.267 24 G HA2 -0.375 3.587 3.960 0.004 0.000 0.257 24 G HA3 -0.375 3.587 3.960 0.004 0.000 0.257 24 G C 0.187 175.196 174.900 0.181 0.000 0.998 24 G CA 0.698 45.889 45.100 0.152 0.000 0.620 24 G HN 0.750 nan 8.290 nan 0.000 0.529 25 H N 1.780 120.948 119.070 0.163 0.000 2.705 25 H HA 0.621 5.179 4.556 0.004 0.000 0.291 25 H C 0.582 176.090 175.328 0.300 0.000 1.085 25 H CA -0.298 55.872 56.048 0.204 0.000 1.357 25 H CB 0.361 30.254 29.762 0.218 0.000 1.419 25 H HN 0.284 nan 8.280 nan 0.000 0.462 26 K N 5.176 125.481 120.400 -0.157 0.000 2.144 26 K HA 0.335 4.658 4.320 0.004 0.000 0.270 26 K C -1.012 175.592 176.600 0.006 0.000 1.005 26 K CA -0.493 55.734 56.287 -0.100 0.000 0.932 26 K CB 1.074 33.493 32.500 -0.134 0.000 1.021 26 K HN 0.538 nan 8.250 nan 0.000 0.462 27 F N -2.346 117.578 119.950 -0.043 0.000 2.741 27 F HA 0.584 5.114 4.527 0.004 0.000 0.311 27 F C -1.600 174.237 175.800 0.063 0.000 1.149 27 F CA -1.303 56.719 58.000 0.035 0.000 0.930 27 F CB 0.944 40.042 39.000 0.163 0.000 1.312 27 F HN 0.112 nan 8.300 nan 0.000 0.450 28 V N 2.821 122.871 119.914 0.227 0.000 2.686 28 V HA 0.599 4.721 4.120 0.004 0.000 0.306 28 V C -0.651 175.603 176.094 0.267 0.000 1.065 28 V CA -0.661 61.732 62.300 0.155 0.000 0.894 28 V CB 1.940 33.809 31.823 0.077 0.000 1.004 28 V HN 0.771 nan 8.190 nan 0.000 0.424 29 I N 3.541 124.286 120.570 0.291 0.000 2.545 29 I HA 0.651 4.823 4.170 0.004 0.000 0.292 29 I C 0.067 176.290 176.117 0.177 0.000 1.040 29 I CA -0.424 61.022 61.300 0.243 0.000 1.068 29 I CB 2.735 40.961 38.000 0.376 0.000 1.251 29 I HN 0.761 nan 8.210 nan 0.000 0.424 30 T N 1.262 115.850 114.554 0.056 0.000 2.942 30 T HA 0.926 5.278 4.350 0.004 0.000 0.289 30 T C -0.242 174.401 174.700 -0.096 0.000 1.044 30 T CA -0.821 61.308 62.100 0.049 0.000 1.023 30 T CB 2.303 71.202 68.868 0.052 0.000 1.123 30 T HN 0.884 nan 8.240 nan 0.000 0.512 31 G N 0.369 109.151 108.800 -0.031 0.000 2.649 31 G HA2 0.649 4.611 3.960 0.004 0.000 0.290 31 G HA3 0.649 4.611 3.960 0.004 0.000 0.290 31 G C -1.953 172.992 174.900 0.076 0.000 1.426 31 G CA -1.058 43.953 45.100 -0.149 0.000 0.794 31 G HN 1.029 nan 8.290 nan 0.000 0.483 32 E N -1.375 118.819 120.200 -0.010 0.000 2.356 32 E HA 0.791 5.144 4.350 0.004 0.000 0.275 32 E C -0.116 176.490 176.600 0.009 0.000 0.904 32 E CA -0.575 55.852 56.400 0.044 0.000 0.757 32 E CB 1.718 31.409 29.700 -0.016 0.000 1.232 32 E HN 1.206 nan 8.360 nan 0.000 0.442 33 G N 0.245 109.071 108.800 0.044 0.000 2.721 33 G HA2 0.661 4.624 3.960 0.004 0.000 0.296 33 G HA3 0.661 4.624 3.960 0.004 0.000 0.296 33 G C -1.719 173.150 174.900 -0.052 0.000 1.383 33 G CA -0.591 44.498 45.100 -0.019 0.000 0.788 33 G HN 0.782 nan 8.290 nan 0.000 0.500 34 I N -0.448 120.064 120.570 -0.096 0.000 2.656 34 I HA 0.839 5.011 4.170 0.004 0.000 0.292 34 I C -0.064 175.900 176.117 -0.254 0.000 1.144 34 I CA -0.255 60.958 61.300 -0.145 0.000 1.038 34 I CB 1.933 39.882 38.000 -0.086 0.000 1.244 34 I HN 1.036 nan 8.210 nan 0.000 0.420 35 G N 4.971 113.566 108.800 -0.343 0.000 2.733 35 G HA2 0.598 4.561 3.960 0.004 0.000 0.288 35 G HA3 0.598 4.561 3.960 0.004 0.000 0.288 35 G C -2.203 172.499 174.900 -0.330 0.000 1.373 35 G CA -0.537 44.366 45.100 -0.328 0.000 0.895 35 G HN 0.430 nan 8.290 nan 0.000 0.479 36 Y N 0.481 121.030 120.300 0.415 0.000 2.646 36 Y HA 0.343 4.895 4.550 0.003 0.000 0.334 36 Y C -1.785 174.321 175.900 0.342 0.000 1.004 36 Y CA -1.804 56.493 58.100 0.329 0.000 1.301 36 Y CB 2.470 41.052 38.460 0.204 0.000 1.093 36 Y HN 0.334 nan 8.280 nan 0.000 0.530 37 P HA -0.187 nan 4.420 nan 0.000 0.216 37 P C 0.963 178.099 177.300 -0.273 0.000 1.150 37 P CA 1.756 64.651 63.100 -0.340 0.000 0.843 37 P CB 0.098 31.337 31.700 -0.768 0.000 0.787 38 F N -0.966 119.076 119.950 0.152 0.000 2.743 38 F HA 0.113 4.643 4.527 0.004 0.000 0.297 38 F C 1.890 177.784 175.800 0.156 0.000 1.131 38 F CA 0.783 58.866 58.000 0.138 0.000 1.426 38 F CB -0.355 38.713 39.000 0.113 0.000 1.116 38 F HN -0.180 nan 8.300 nan 0.000 0.583 39 K N -0.140 120.455 120.400 0.325 0.000 2.367 39 K HA 0.241 4.563 4.320 0.004 0.000 0.194 39 K C 1.222 177.982 176.600 0.266 0.000 1.027 39 K CA 0.486 56.925 56.287 0.254 0.000 1.075 39 K CB 0.298 32.919 32.500 0.202 0.000 0.845 39 K HN 0.175 nan 8.250 nan 0.000 0.529 40 G N 2.755 111.725 108.800 0.283 0.000 2.295 40 G HA2 -0.297 3.666 3.960 0.004 0.000 0.287 40 G HA3 -0.297 3.666 3.960 0.004 0.000 0.287 40 G C -0.627 174.489 174.900 0.359 0.000 1.055 40 G CA 0.454 45.739 45.100 0.309 0.000 0.922 40 G HN 0.236 nan 8.290 nan 0.000 0.503 41 K N -0.061 120.552 120.400 0.354 0.000 2.378 41 K HA 0.632 4.955 4.320 0.004 0.000 0.252 41 K C 0.041 176.725 176.600 0.140 0.000 0.931 41 K CA -0.791 55.626 56.287 0.217 0.000 0.794 41 K CB 1.924 34.488 32.500 0.106 0.000 1.181 41 K HN 0.565 nan 8.250 nan 0.000 0.425 42 Q N 0.446 120.232 119.800 -0.023 0.000 2.377 42 Q HA 0.779 5.121 4.340 0.004 0.000 0.279 42 Q C -1.857 174.058 176.000 -0.142 0.000 1.049 42 Q CA -1.276 54.381 55.803 -0.243 0.000 0.825 42 Q CB 2.297 30.643 28.738 -0.654 0.000 1.401 42 Q HN 0.573 nan 8.270 nan 0.000 0.404 43 A N 3.044 125.771 122.820 -0.155 0.000 2.398 43 A HA 0.816 5.139 4.320 0.004 0.000 0.301 43 A C -0.834 176.598 177.584 -0.254 0.000 1.041 43 A CA -0.768 51.156 52.037 -0.188 0.000 0.711 43 A CB 1.248 20.254 19.000 0.010 0.000 1.240 43 A HN 0.852 nan 8.150 nan 0.000 0.420 44 I N -0.236 120.064 120.570 -0.449 0.000 2.969 44 I HA 0.638 4.811 4.170 0.004 0.000 0.307 44 I C -1.687 174.153 176.117 -0.463 0.000 1.149 44 I CA -1.018 60.035 61.300 -0.412 0.000 1.008 44 I CB 2.571 40.249 38.000 -0.536 0.000 1.232 44 I HN 0.483 nan 8.210 nan 0.000 0.435 45 N N 5.006 123.500 118.700 -0.342 0.000 2.342 45 N HA 0.630 5.373 4.740 0.004 0.000 0.293 45 N C -1.309 173.892 175.510 -0.515 0.000 1.026 45 N CA -0.360 52.500 53.050 -0.316 0.000 0.857 45 N CB 2.585 41.002 38.487 -0.115 0.000 1.256 45 N HN 0.526 nan 8.380 nan 0.000 0.484 46 L N 0.731 121.514 121.223 -0.734 0.000 2.334 46 L HA 0.585 4.928 4.340 0.004 0.000 0.276 46 L C -0.251 176.222 176.870 -0.662 0.000 1.014 46 L CA -0.771 53.500 54.840 -0.948 0.000 0.815 46 L CB 2.030 43.049 42.059 -1.734 0.000 1.268 46 L HN 0.440 nan 8.230 nan 0.000 0.428 47 C N 2.864 121.903 119.300 -0.434 0.000 2.431 47 C HA 0.642 5.105 4.460 0.004 0.000 0.321 47 C C -0.101 174.831 174.990 -0.096 0.000 1.202 47 C CA -0.577 58.316 59.018 -0.208 0.000 1.398 47 C CB 1.156 28.826 27.740 -0.118 0.000 2.047 47 C HN 0.567 nan 8.230 nan 0.000 0.465 48 V N 7.545 127.467 119.914 0.013 0.000 2.470 48 V HA 0.153 4.275 4.120 0.004 0.000 0.276 48 V C 1.015 177.157 176.094 0.081 0.000 1.040 48 V CA 0.533 62.896 62.300 0.104 0.000 1.008 48 V CB 1.013 32.928 31.823 0.154 0.000 0.990 48 V HN 0.876 nan 8.190 nan 0.000 0.477 49 V N 1.222 121.193 119.914 0.094 0.000 3.621 49 V HA 0.438 4.560 4.120 0.004 0.000 0.263 49 V C 0.512 176.652 176.094 0.076 0.000 1.272 49 V CA 0.400 62.742 62.300 0.070 0.000 1.080 49 V CB -0.113 31.744 31.823 0.056 0.000 0.816 49 V HN 0.817 nan 8.190 nan 0.000 0.451 50 E N -0.051 120.213 120.200 0.107 0.000 2.356 50 E HA 0.592 4.944 4.350 0.004 0.000 0.275 50 E C 0.487 177.172 176.600 0.143 0.000 0.904 50 E CA -0.499 55.958 56.400 0.094 0.000 0.757 50 E CB 1.821 31.560 29.700 0.065 0.000 1.232 50 E HN 0.345 nan 8.360 nan 0.000 0.442 51 G N 1.532 110.397 108.800 0.109 0.000 2.148 51 G HA2 -0.255 3.708 3.960 0.004 0.000 0.254 51 G HA3 -0.255 3.708 3.960 0.004 0.000 0.254 51 G C 0.443 175.500 174.900 0.262 0.000 0.981 51 G CA 0.002 45.191 45.100 0.150 0.000 0.670 51 G HN 0.720 nan 8.290 nan 0.000 0.528 52 G N 0.316 109.202 108.800 0.142 0.000 2.476 52 G HA2 0.670 4.633 3.960 0.004 0.000 0.269 52 G HA3 0.670 4.633 3.960 0.004 0.000 0.269 52 G C -1.087 173.834 174.900 0.035 0.000 1.195 52 G CA -0.336 44.803 45.100 0.064 0.000 0.843 52 G HN 0.344 nan 8.290 nan 0.000 0.545 53 P HA 0.245 nan 4.420 nan 0.000 0.275 53 P C -0.067 177.107 177.300 -0.211 0.000 1.228 53 P CA -0.441 62.597 63.100 -0.103 0.000 0.786 53 P CB 1.102 32.730 31.700 -0.121 0.000 0.927 54 L N 4.047 125.049 121.223 -0.368 0.000 2.456 54 L HA 0.103 4.445 4.340 0.004 0.000 0.272 54 L C -0.996 175.418 176.870 -0.760 0.000 1.189 54 L CA -1.311 53.084 54.840 -0.741 0.000 0.846 54 L CB 0.067 41.401 42.059 -1.207 0.000 1.111 54 L HN 0.335 nan 8.230 nan 0.000 0.475 55 P HA 0.001 nan 4.420 nan 0.000 0.245 55 P C -0.438 176.629 177.300 -0.389 0.000 1.206 55 P CA 0.545 63.350 63.100 -0.492 0.000 0.781 55 P CB 0.012 31.476 31.700 -0.393 0.000 0.994 56 F N -1.441 118.270 119.950 -0.399 0.000 2.598 56 F HA 0.824 5.354 4.527 0.004 0.000 0.327 56 F C -0.015 175.528 175.800 -0.429 0.000 1.057 56 F CA -2.623 55.115 58.000 -0.437 0.000 0.957 56 F CB 0.174 38.828 39.000 -0.576 0.000 1.278 56 F HN -0.220 nan 8.300 nan 0.000 0.484 57 A N 1.207 123.923 122.820 -0.173 0.000 2.546 57 A HA 0.143 4.465 4.320 0.004 0.000 0.243 57 A C 1.084 178.542 177.584 -0.209 0.000 1.063 57 A CA -0.120 51.778 52.037 -0.231 0.000 0.757 57 A CB -0.361 18.524 19.000 -0.192 0.000 0.991 57 A HN 0.979 nan 8.150 nan 0.000 0.503 58 E N 1.458 121.385 120.200 -0.455 0.000 2.160 58 E HA -0.206 4.146 4.350 0.004 0.000 0.195 58 E C 0.659 177.117 176.600 -0.237 0.000 0.991 58 E CA 1.395 57.392 56.400 -0.671 0.000 0.810 58 E CB -0.027 28.838 29.700 -1.391 0.000 0.742 58 E HN 0.750 nan 8.360 nan 0.000 0.466 59 D N 0.814 121.140 120.400 -0.124 0.000 2.182 59 D HA -0.169 4.474 4.640 0.004 0.000 0.201 59 D C 2.068 178.632 176.300 0.438 0.000 0.986 59 D CA 0.949 55.022 54.000 0.122 0.000 0.847 59 D CB -0.205 40.548 40.800 -0.078 0.000 0.942 59 D HN 0.414 nan 8.370 nan 0.000 0.467 60 I N -2.032 118.702 120.570 0.273 0.000 2.614 60 I HA -0.133 4.040 4.170 0.004 0.000 0.258 60 I C 1.767 178.013 176.117 0.216 0.000 1.189 60 I CA 0.955 62.514 61.300 0.432 0.000 1.462 60 I CB -0.322 37.802 38.000 0.206 0.000 1.092 60 I HN -0.116 nan 8.210 nan 0.000 0.442 61 L N 0.411 121.664 121.223 0.050 0.000 2.558 61 L HA 0.113 4.456 4.340 0.004 0.000 0.225 61 L C 2.417 179.438 176.870 0.252 0.000 1.128 61 L CA 0.052 54.845 54.840 -0.078 0.000 0.868 61 L CB -0.434 41.642 42.059 0.028 0.000 1.006 61 L HN 0.161 nan 8.230 nan 0.000 0.454 62 S N 1.043 116.996 115.700 0.421 0.000 2.370 62 S HA -0.191 4.281 4.470 0.004 0.000 0.226 62 S C 2.095 176.881 174.600 0.310 0.000 1.033 62 S CA 1.607 60.069 58.200 0.438 0.000 1.011 62 S CB -0.130 63.358 63.200 0.480 0.000 0.852 62 S HN 0.546 nan 8.310 nan 0.000 0.457 63 A N 0.405 123.369 122.820 0.241 0.000 2.218 63 A HA 0.558 4.881 4.320 0.004 0.000 0.209 63 A C 2.048 179.777 177.584 0.242 0.000 1.168 63 A CA 0.900 53.037 52.037 0.166 0.000 0.804 63 A CB -0.439 18.627 19.000 0.109 0.000 0.834 63 A HN 0.452 nan 8.150 nan 0.000 0.482 64 A N -0.371 122.669 122.820 0.366 0.000 1.930 64 A HA 0.334 4.657 4.320 0.004 0.000 0.215 64 A C 0.918 178.716 177.584 0.356 0.000 1.176 64 A CA 0.214 52.564 52.037 0.521 0.000 0.632 64 A CB -0.388 18.830 19.000 0.363 0.000 0.819 64 A HN 0.401 nan 8.150 nan 0.000 0.445 70 R N 1.247 121.851 120.500 0.172 0.000 2.339 70 R HA 0.068 4.411 4.340 0.004 0.000 0.199 70 R C 1.220 177.335 176.300 -0.309 0.000 1.018 70 R CA 0.380 56.199 56.100 -0.469 0.000 1.036 70 R CB -0.137 29.020 30.300 -1.905 0.000 0.899 70 R HN 0.380 nan 8.270 nan 0.000 0.473 71 V N 0.301 120.203 119.914 -0.019 0.000 2.490 71 V HA -0.181 3.941 4.120 0.004 0.000 0.250 71 V C 0.995 176.881 176.094 -0.346 0.000 1.061 71 V CA 1.260 63.461 62.300 -0.166 0.000 1.064 71 V CB -0.485 31.204 31.823 -0.223 0.000 0.670 71 V HN 0.084 nan 8.190 nan 0.000 0.461 72 F N 1.201 121.171 119.950 0.033 0.000 2.661 72 F HA 0.331 4.860 4.527 0.003 0.000 0.356 72 F C 0.508 176.323 175.800 0.026 0.000 1.244 72 F CA 0.311 58.334 58.000 0.038 0.000 1.290 72 F CB -0.500 38.550 39.000 0.083 0.000 1.677 72 F HN -0.034 nan 8.300 nan 0.000 0.649 73 T N -0.016 114.600 114.554 0.104 0.000 3.032 73 T HA 0.117 4.469 4.350 0.004 0.000 0.312 73 T C -0.740 174.019 174.700 0.099 0.000 1.078 73 T CA -0.913 61.223 62.100 0.061 0.000 1.028 73 T CB 1.915 70.790 68.868 0.013 0.000 1.091 73 T HN 0.314 nan 8.240 nan 0.000 0.457 74 E N 2.578 122.811 120.200 0.055 0.000 2.070 74 E HA 0.176 4.528 4.350 0.004 0.000 0.282 74 E C -1.143 175.457 176.600 -0.001 0.000 1.104 74 E CA -0.292 56.163 56.400 0.092 0.000 0.876 74 E CB 0.345 30.105 29.700 0.100 0.000 1.055 74 E HN 0.524 nan 8.360 nan 0.000 0.401 75 Y N 5.566 125.892 120.300 0.045 0.000 2.326 75 Y HA 0.250 4.802 4.550 0.004 0.000 0.337 75 Y C -1.573 174.341 175.900 0.022 0.000 1.023 75 Y CA -2.029 56.078 58.100 0.011 0.000 1.143 75 Y CB 0.883 39.340 38.460 -0.006 0.000 1.183 75 Y HN 0.546 nan 8.280 nan 0.000 0.485 76 P HA -0.020 nan 4.420 nan 0.000 0.272 76 P C 0.310 177.661 177.300 0.085 0.000 1.240 76 P CA -0.252 62.892 63.100 0.072 0.000 0.791 76 P CB 0.897 32.608 31.700 0.018 0.000 0.978 77 Q N 0.767 120.602 119.800 0.058 0.000 2.135 77 Q HA -0.205 4.138 4.340 0.004 0.000 0.204 77 Q C 1.050 177.062 176.000 0.021 0.000 0.981 77 Q CA 1.916 57.745 55.803 0.044 0.000 0.856 77 Q CB -0.166 28.589 28.738 0.028 0.000 0.902 77 Q HN 0.515 nan 8.270 nan 0.000 0.425 78 D N -0.633 119.771 120.400 0.006 0.000 2.328 78 D HA 0.008 4.651 4.640 0.004 0.000 0.226 78 D C 0.138 176.415 176.300 -0.039 0.000 1.066 78 D CA 0.120 54.109 54.000 -0.019 0.000 0.861 78 D CB -0.036 40.748 40.800 -0.027 0.000 0.912 78 D HN 0.279 nan 8.370 nan 0.000 0.521 79 I N 1.022 121.580 120.570 -0.020 0.000 2.406 79 I HA 0.156 4.328 4.170 0.004 0.000 0.290 79 I C 0.017 176.094 176.117 -0.067 0.000 0.999 79 I CA -1.351 59.914 61.300 -0.059 0.000 1.124 79 I CB 2.551 40.505 38.000 -0.076 0.000 1.289 79 I HN -0.315 nan 8.210 nan 0.000 0.441 80 V N 4.799 124.638 119.914 -0.126 0.000 2.617 80 V HA -0.109 4.013 4.120 0.004 0.000 0.304 80 V C 0.465 176.332 176.094 -0.380 0.000 1.040 80 V CA 0.516 62.712 62.300 -0.173 0.000 1.149 80 V CB 0.338 32.089 31.823 -0.120 0.000 0.914 80 V HN 0.679 nan 8.190 nan 0.000 0.487 81 D N 3.650 123.777 120.400 -0.456 0.000 2.494 81 D HA 0.075 4.717 4.640 0.004 0.000 0.217 81 D C 0.636 176.630 176.300 -0.510 0.000 1.153 81 D CA -0.305 53.240 54.000 -0.759 0.000 0.954 81 D CB 0.240 40.720 40.800 -0.533 0.000 1.034 81 D HN 0.610 nan 8.370 nan 0.000 0.518 82 Y N 3.093 122.973 120.300 -0.701 0.000 2.256 82 Y HA -0.248 4.305 4.550 0.004 0.000 0.288 82 Y C 1.021 176.477 175.900 -0.739 0.000 1.155 82 Y CA 1.741 59.415 58.100 -0.710 0.000 1.203 82 Y CB -0.024 37.913 38.460 -0.871 0.000 0.980 82 Y HN 0.289 nan 8.280 nan 0.000 0.530 83 F N 0.037 119.823 119.950 -0.273 0.000 2.118 83 F HA -0.044 4.485 4.527 0.004 0.000 0.293 83 F C 2.284 177.906 175.800 -0.297 0.000 1.102 83 F CA 1.275 59.089 58.000 -0.311 0.000 1.247 83 F CB -0.631 38.168 39.000 -0.335 0.000 1.017 83 F HN -0.264 nan 8.300 nan 0.000 0.475 84 K N 0.297 120.609 120.400 -0.146 0.000 2.103 84 K HA -0.169 4.153 4.320 0.004 0.000 0.207 84 K C 1.591 177.869 176.600 -0.536 0.000 1.048 84 K CA 1.486 57.625 56.287 -0.248 0.000 0.930 84 K CB -0.423 31.959 32.500 -0.197 0.000 0.716 84 K HN 0.171 nan 8.250 nan 0.000 0.444 85 N N 0.667 118.993 118.700 -0.622 0.000 2.364 85 N HA -0.114 4.629 4.740 0.004 0.000 0.183 85 N C 1.686 176.861 175.510 -0.559 0.000 1.022 85 N CA 1.426 53.986 53.050 -0.816 0.000 0.883 85 N CB -0.173 38.025 38.487 -0.483 0.000 0.965 85 N HN 0.228 nan 8.380 nan 0.000 0.438 86 S N -1.145 114.307 115.700 -0.413 0.000 2.522 86 S HA 0.066 4.538 4.470 0.004 0.000 0.227 86 S C 1.030 175.572 174.600 -0.097 0.000 0.986 86 S CA -0.315 57.738 58.200 -0.244 0.000 0.929 86 S CB -0.401 62.682 63.200 -0.195 0.000 0.769 86 S HN 0.132 nan 8.310 nan 0.000 0.529 87 C N 3.847 123.087 119.300 -0.100 0.000 2.604 87 C HA 0.394 4.857 4.460 0.004 0.000 0.396 87 C C -0.443 174.603 174.990 0.092 0.000 1.282 87 C CA -1.278 57.752 59.018 0.019 0.000 2.292 87 C CB 0.992 28.750 27.740 0.031 0.000 2.633 87 C HN 0.409 nan 8.230 nan 0.000 0.620 88 P HA 0.016 nan 4.420 nan 0.000 0.240 88 P C 1.044 178.380 177.300 0.060 0.000 1.190 88 P CA 1.105 64.249 63.100 0.073 0.000 0.781 88 P CB 0.054 31.795 31.700 0.068 0.000 0.931 89 A N 0.447 123.295 122.820 0.046 0.000 1.883 89 A HA 0.257 4.579 4.320 0.004 0.000 0.217 89 A C 1.445 179.065 177.584 0.059 0.000 1.186 89 A CA 2.001 54.061 52.037 0.039 0.000 0.624 89 A CB -1.444 17.570 19.000 0.024 0.000 0.822 89 A HN 0.421 nan 8.150 nan 0.000 0.444 90 G N -2.362 106.488 108.800 0.083 0.000 2.416 90 G HA2 0.163 4.126 3.960 0.004 0.000 0.203 90 G HA3 0.163 4.126 3.960 0.004 0.000 0.203 90 G C -0.289 174.762 174.900 0.251 0.000 1.227 90 G CA 0.109 45.312 45.100 0.170 0.000 1.041 90 G HN 1.896 nan 8.290 nan 0.000 0.546 91 Y N -1.271 119.118 120.300 0.148 0.000 2.615 91 Y HA 0.856 5.409 4.550 0.004 0.000 0.341 91 Y C 0.221 176.250 175.900 0.216 0.000 1.089 91 Y CA -0.206 58.021 58.100 0.212 0.000 1.049 91 Y CB 1.491 40.172 38.460 0.369 0.000 1.296 91 Y HN 1.362 nan 8.280 nan 0.000 0.470 92 T N -0.658 113.976 114.554 0.132 0.000 2.942 92 T HA 0.736 5.089 4.350 0.004 0.000 0.289 92 T C -1.167 173.678 174.700 0.241 0.000 1.044 92 T CA -0.636 61.421 62.100 -0.071 0.000 1.023 92 T CB 1.895 70.718 68.868 -0.076 0.000 1.123 92 T HN 1.177 nan 8.240 nan 0.000 0.512 93 W N -0.026 121.298 121.300 0.039 0.000 3.167 93 W HA 0.635 5.297 4.660 0.004 0.000 0.324 93 W C -1.999 174.507 176.519 -0.022 0.000 1.230 93 W CA -0.890 56.506 57.345 0.085 0.000 1.184 93 W CB 1.140 30.730 29.460 0.215 0.000 1.414 93 W HN 0.547 nan 8.180 nan 0.000 0.551 94 D N 2.449 123.013 120.400 0.273 0.000 2.757 94 D HA 0.394 5.036 4.640 0.004 0.000 0.249 94 D C -1.020 175.375 176.300 0.158 0.000 1.168 94 D CA -0.629 53.453 54.000 0.137 0.000 0.870 94 D CB 3.308 44.120 40.800 0.020 0.000 1.411 94 D HN 0.316 nan 8.370 nan 0.000 0.525 95 R N 0.850 121.454 120.500 0.174 0.000 2.628 95 R HA 0.441 4.784 4.340 0.004 0.000 0.288 95 R C -0.737 175.501 176.300 -0.103 0.000 0.980 95 R CA -0.530 55.525 56.100 -0.076 0.000 0.891 95 R CB 1.604 31.752 30.300 -0.253 0.000 1.188 95 R HN 0.495 nan 8.270 nan 0.000 0.450 96 S N 2.621 118.208 115.700 -0.189 0.000 2.608 96 S HA 0.621 5.093 4.470 0.004 0.000 0.291 96 S C -0.800 173.649 174.600 -0.251 0.000 1.146 96 S CA -0.646 57.509 58.200 -0.076 0.000 1.043 96 S CB 1.070 64.253 63.200 -0.029 0.000 1.037 96 S HN 0.362 nan 8.310 nan 0.000 0.520 97 F N 1.194 121.046 119.950 -0.163 0.000 2.434 97 F HA 0.453 4.982 4.527 0.004 0.000 0.355 97 F C -0.398 175.329 175.800 -0.120 0.000 1.115 97 F CA -0.985 56.909 58.000 -0.177 0.000 1.010 97 F CB 1.254 40.139 39.000 -0.192 0.000 1.234 97 F HN 0.385 nan 8.300 nan 0.000 0.439 98 L N 4.783 126.026 121.223 0.033 0.000 2.272 98 L HA 0.411 4.753 4.340 0.004 0.000 0.284 98 L C -0.494 176.364 176.870 -0.019 0.000 1.045 98 L CA -0.504 54.354 54.840 0.029 0.000 0.842 98 L CB 0.281 42.351 42.059 0.018 0.000 1.224 98 L HN 0.417 nan 8.230 nan 0.000 0.430 99 F N 1.596 121.597 119.950 0.085 0.000 2.450 99 F HA 0.063 4.592 4.527 0.004 0.000 0.339 99 F C 1.799 177.615 175.800 0.026 0.000 1.146 99 F CA -0.037 58.010 58.000 0.079 0.000 1.267 99 F CB 0.653 39.678 39.000 0.043 0.000 1.178 99 F HN 0.457 nan 8.300 nan 0.000 0.585 100 E N 1.118 121.447 120.200 0.216 0.000 2.204 100 E HA -0.188 4.164 4.350 0.004 0.000 0.195 100 E C 1.281 177.942 176.600 0.102 0.000 0.990 100 E CA 1.282 57.753 56.400 0.119 0.000 0.821 100 E CB -0.351 29.408 29.700 0.098 0.000 0.750 100 E HN 0.643 nan 8.360 nan 0.000 0.477 101 D N -1.598 118.875 120.400 0.121 0.000 2.325 101 D HA 0.117 4.760 4.640 0.004 0.000 0.225 101 D C 1.230 177.542 176.300 0.020 0.000 1.096 101 D CA 0.609 54.644 54.000 0.057 0.000 0.844 101 D CB 0.302 41.128 40.800 0.044 0.000 0.925 101 D HN 0.145 nan 8.370 nan 0.000 0.513 102 G N -0.639 108.180 108.800 0.032 0.000 2.238 102 G HA2 -0.124 3.838 3.960 0.004 0.000 0.217 102 G HA3 -0.124 3.838 3.960 0.004 0.000 0.217 102 G C 0.543 175.405 174.900 -0.063 0.000 0.996 102 G CA -0.039 45.056 45.100 -0.007 0.000 0.632 102 G HN 0.776 nan 8.290 nan 0.000 0.503 103 A N -0.220 122.508 122.820 -0.153 0.000 2.425 103 A HA 0.683 5.005 4.320 0.004 0.000 0.242 103 A C 0.153 177.674 177.584 -0.105 0.000 1.077 103 A CA 0.751 52.536 52.037 -0.419 0.000 0.781 103 A CB 1.047 19.259 19.000 -1.314 0.000 1.020 103 A HN 1.263 nan 8.150 nan 0.000 0.494 104 V N 1.349 121.173 119.914 -0.151 0.000 2.668 104 V HA 0.365 4.487 4.120 0.004 0.000 0.304 104 V C -0.464 175.641 176.094 0.018 0.000 1.071 104 V CA -0.574 61.739 62.300 0.021 0.000 0.894 104 V CB 1.333 33.158 31.823 0.003 0.000 1.008 104 V HN 1.104 nan 8.190 nan 0.000 0.425 105 C N 5.321 124.682 119.300 0.102 0.000 2.562 105 C HA 0.760 5.222 4.460 0.004 0.000 0.332 105 C C -0.125 174.860 174.990 -0.009 0.000 1.201 105 C CA -0.758 58.201 59.018 -0.097 0.000 1.803 105 C CB 1.409 28.854 27.740 -0.491 0.000 2.328 105 C HN 0.757 nan 8.230 nan 0.000 0.500 106 I N 1.068 121.532 120.570 -0.176 0.000 2.608 106 I HA 0.513 4.685 4.170 0.004 0.000 0.295 106 I C -0.607 175.425 176.117 -0.141 0.000 1.049 106 I CA -0.094 61.188 61.300 -0.029 0.000 1.063 106 I CB 1.672 39.656 38.000 -0.027 0.000 1.248 106 I HN 0.651 nan 8.210 nan 0.000 0.424 107 C N 6.272 125.656 119.300 0.140 0.000 2.626 107 C HA 0.520 4.982 4.460 0.004 0.000 0.310 107 C C -0.911 174.061 174.990 -0.031 0.000 1.191 107 C CA -0.433 58.657 59.018 0.120 0.000 1.517 107 C CB 1.331 29.359 27.740 0.480 0.000 2.102 107 C HN 0.859 nan 8.230 nan 0.000 0.479 108 N N 3.152 121.717 118.700 -0.225 0.000 2.448 108 N HA 0.677 5.419 4.740 0.004 0.000 0.279 108 N C -1.071 174.065 175.510 -0.624 0.000 1.025 108 N CA -0.002 52.813 53.050 -0.392 0.000 0.898 108 N CB 1.960 40.318 38.487 -0.215 0.000 1.303 108 N HN 0.949 nan 8.380 nan 0.000 0.495 109 A N 2.522 124.679 122.820 -1.105 0.000 2.413 109 A HA 0.487 4.810 4.320 0.004 0.000 0.307 109 A C -1.329 175.764 177.584 -0.818 0.000 1.087 109 A CA -0.718 50.684 52.037 -1.058 0.000 0.750 109 A CB 1.679 19.815 19.000 -1.439 0.000 1.296 109 A HN 0.756 nan 8.150 nan 0.000 0.423 110 D N 0.489 120.535 120.400 -0.590 0.000 2.505 110 D HA 0.602 5.244 4.640 0.004 0.000 0.249 110 D C -1.311 174.771 176.300 -0.363 0.000 1.082 110 D CA -0.158 53.602 54.000 -0.400 0.000 0.839 110 D CB 0.957 41.618 40.800 -0.231 0.000 1.317 110 D HN 0.250 nan 8.370 nan 0.000 0.497 111 I N 2.860 123.253 120.570 -0.295 0.000 2.406 111 I HA 0.444 4.617 4.170 0.004 0.000 0.290 111 I C 0.036 176.151 176.117 -0.004 0.000 0.999 111 I CA -0.231 61.001 61.300 -0.114 0.000 1.124 111 I CB 2.040 39.986 38.000 -0.090 0.000 1.289 111 I HN 0.311 nan 8.210 nan 0.000 0.441 112 T N 5.020 119.615 114.554 0.069 0.000 2.883 112 T HA 0.674 5.026 4.350 0.004 0.000 0.301 112 T C -1.314 173.470 174.700 0.139 0.000 1.158 112 T CA -0.464 61.689 62.100 0.088 0.000 1.007 112 T CB 1.394 70.291 68.868 0.048 0.000 1.186 112 T HN 0.143 nan 8.240 nan 0.000 0.499 113 V N 3.247 123.231 119.914 0.117 0.000 2.394 113 V HA 0.515 4.637 4.120 0.004 0.000 0.282 113 V C 0.493 176.665 176.094 0.131 0.000 1.031 113 V CA -0.668 61.708 62.300 0.127 0.000 0.881 113 V CB 1.475 33.352 31.823 0.090 0.000 0.982 113 V HN 0.909 nan 8.190 nan 0.000 0.451 114 S N 4.232 120.047 115.700 0.192 0.000 2.409 114 S HA 0.211 4.683 4.470 0.004 0.000 0.308 114 S C 0.965 175.633 174.600 0.113 0.000 1.080 114 S CA -0.630 57.662 58.200 0.153 0.000 1.081 114 S CB 0.772 64.120 63.200 0.246 0.000 1.009 114 S HN 0.485 nan 8.310 nan 0.000 0.502 115 V N 4.726 124.686 119.914 0.077 0.000 2.515 115 V HA -0.085 4.038 4.120 0.004 0.000 0.250 115 V C 2.638 178.767 176.094 0.058 0.000 1.058 115 V CA 1.980 64.319 62.300 0.064 0.000 1.064 115 V CB -0.886 30.968 31.823 0.052 0.000 0.675 115 V HN 0.882 nan 8.190 nan 0.000 0.461 116 E N 1.702 121.934 120.200 0.054 0.000 2.097 116 E HA -0.272 4.080 4.350 0.004 0.000 0.196 116 E C 1.866 178.501 176.600 0.057 0.000 1.000 116 E CA 2.149 58.578 56.400 0.047 0.000 0.804 116 E CB -0.273 29.450 29.700 0.038 0.000 0.740 116 E HN 0.743 nan 8.360 nan 0.000 0.454 117 E N -0.572 119.676 120.200 0.080 0.000 2.474 117 E HA 0.075 4.427 4.350 0.004 0.000 0.195 117 E C 0.009 176.649 176.600 0.066 0.000 1.039 117 E CA 0.338 56.788 56.400 0.082 0.000 0.881 117 E CB -0.016 29.762 29.700 0.129 0.000 0.970 117 E HN 0.251 nan 8.360 nan 0.000 0.486 118 N N 0.826 119.566 118.700 0.067 0.000 2.714 118 N HA -0.204 4.539 4.740 0.004 0.000 0.252 118 N C -1.803 173.734 175.510 0.045 0.000 1.014 118 N CA 0.499 53.583 53.050 0.057 0.000 0.735 118 N CB -1.427 37.089 38.487 0.049 0.000 0.924 118 N HN 0.275 nan 8.380 nan 0.000 0.540 119 C N 1.463 120.796 119.300 0.056 0.000 2.431 119 C HA 0.691 5.153 4.460 0.004 0.000 0.321 119 C C 0.277 175.269 174.990 0.003 0.000 1.202 119 C CA -1.037 57.973 59.018 -0.014 0.000 1.398 119 C CB 0.587 28.283 27.740 -0.074 0.000 2.047 119 C HN 0.532 nan 8.230 nan 0.000 0.465 120 M N 5.094 124.671 119.600 -0.039 0.000 2.185 120 M HA 0.425 4.907 4.480 0.004 0.000 0.357 120 M C -1.324 174.856 176.300 -0.200 0.000 1.260 120 M CA 0.304 55.606 55.300 0.003 0.000 1.124 120 M CB 0.487 33.154 32.600 0.112 0.000 1.600 120 M HN 0.714 nan 8.290 nan 0.000 0.467 121 Y N 3.373 123.664 120.300 -0.015 0.000 2.341 121 Y HA 0.398 4.950 4.550 0.003 0.000 0.337 121 Y C -0.250 175.644 175.900 -0.009 0.000 1.014 121 Y CA -0.361 57.713 58.100 -0.043 0.000 1.111 121 Y CB 0.979 39.425 38.460 -0.023 0.000 1.194 121 Y HN 0.472 nan 8.280 nan 0.000 0.462 122 H N 4.037 123.083 119.070 -0.041 0.000 2.823 122 H HA 0.350 4.909 4.556 0.004 0.000 0.332 122 H C -1.356 174.029 175.328 0.096 0.000 0.980 122 H CA -0.569 55.481 56.048 0.003 0.000 1.286 122 H CB 1.190 30.905 29.762 -0.078 0.000 1.541 122 H HN 0.694 nan 8.280 nan 0.000 0.521 123 E N 3.156 123.327 120.200 -0.049 0.000 2.199 123 E HA 0.286 4.639 4.350 0.004 0.000 0.265 123 E C -0.789 175.742 176.600 -0.116 0.000 0.882 123 E CA -0.528 55.881 56.400 0.016 0.000 0.759 123 E CB 2.160 31.846 29.700 -0.024 0.000 1.148 123 E HN 0.728 nan 8.360 nan 0.000 0.412 124 S N 2.576 118.287 115.700 0.018 0.000 2.599 124 S HA 0.678 5.151 4.470 0.004 0.000 0.287 124 S C -0.610 173.997 174.600 0.011 0.000 1.105 124 S CA -1.046 57.122 58.200 -0.053 0.000 0.899 124 S CB 2.358 65.584 63.200 0.042 0.000 1.100 124 S HN 0.149 nan 8.310 nan 0.000 0.482 125 K N 1.196 121.597 120.400 0.002 0.000 2.376 125 K HA 0.506 4.829 4.320 0.004 0.000 0.257 125 K C -1.987 174.725 176.600 0.188 0.000 0.939 125 K CA -0.240 56.107 56.287 0.099 0.000 0.809 125 K CB 1.888 34.462 32.500 0.122 0.000 1.121 125 K HN 0.763 nan 8.250 nan 0.000 0.425 126 F N 3.130 123.088 119.950 0.013 0.000 2.477 126 F HA 0.396 4.925 4.527 0.004 0.000 0.335 126 F C -1.365 174.421 175.800 -0.023 0.000 1.130 126 F CA -0.661 57.365 58.000 0.043 0.000 0.948 126 F CB 0.933 39.962 39.000 0.049 0.000 1.154 126 F HN 0.400 nan 8.300 nan 0.000 0.439 127 Y N 3.096 123.203 120.300 -0.321 0.000 2.425 127 Y HA 0.718 5.270 4.550 0.004 0.000 0.344 127 Y C 0.237 176.014 175.900 -0.207 0.000 0.969 127 Y CA -1.167 56.860 58.100 -0.121 0.000 1.052 127 Y CB 2.443 40.848 38.460 -0.091 0.000 1.215 127 Y HN 0.705 nan 8.280 nan 0.000 0.451 128 G N 1.155 110.028 108.800 0.122 0.000 2.667 128 G HA2 0.638 4.601 3.960 0.004 0.000 0.298 128 G HA3 0.638 4.601 3.960 0.004 0.000 0.298 128 G C -1.752 173.261 174.900 0.187 0.000 1.377 128 G CA -0.893 44.312 45.100 0.176 0.000 0.964 128 G HN 0.761 nan 8.290 nan 0.000 0.493 129 V N -0.856 119.104 119.914 0.077 0.000 3.007 129 V HA 0.724 4.846 4.120 0.004 0.000 0.311 129 V C 0.375 176.418 176.094 -0.085 0.000 1.120 129 V CA -1.014 61.316 62.300 0.050 0.000 0.980 129 V CB 1.851 33.699 31.823 0.041 0.000 1.033 129 V HN 0.913 nan 8.190 nan 0.000 0.429 130 N N 0.381 119.072 118.700 -0.016 0.000 2.818 130 N HA -0.164 4.578 4.740 0.004 0.000 0.250 130 N C -0.642 174.773 175.510 -0.160 0.000 1.108 130 N CA 0.713 53.721 53.050 -0.069 0.000 0.745 130 N CB -0.835 37.596 38.487 -0.093 0.000 1.104 130 N HN 0.775 nan 8.380 nan 0.000 0.557 131 F N 1.646 121.564 119.950 -0.054 0.000 2.504 131 F HA 0.219 4.749 4.527 0.004 0.000 0.369 131 F C -1.322 174.442 175.800 -0.060 0.000 1.082 131 F CA -1.191 56.746 58.000 -0.104 0.000 1.216 131 F CB 0.255 39.167 39.000 -0.146 0.000 1.108 131 F HN -0.076 nan 8.300 nan 0.000 0.554 132 P HA 0.066 nan 4.420 nan 0.000 0.267 132 P C 0.206 177.538 177.300 0.053 0.000 1.205 132 P CA 0.041 63.170 63.100 0.048 0.000 0.765 132 P CB 1.053 32.769 31.700 0.026 0.000 0.828 133 A N 3.796 126.640 122.820 0.040 0.000 1.958 133 A HA -0.225 4.097 4.320 0.004 0.000 0.221 133 A C 1.228 178.817 177.584 0.008 0.000 1.178 133 A CA 2.241 54.293 52.037 0.024 0.000 0.642 133 A CB -1.082 17.929 19.000 0.018 0.000 0.816 133 A HN 0.661 nan 8.150 nan 0.000 0.453 134 D N -1.409 118.995 120.400 0.007 0.000 2.427 134 D HA 0.372 5.014 4.640 0.004 0.000 0.224 134 D C 0.708 177.007 176.300 -0.002 0.000 1.157 134 D CA 0.351 54.350 54.000 -0.002 0.000 0.828 134 D CB -0.558 40.240 40.800 -0.002 0.000 0.974 134 D HN 0.324 nan 8.370 nan 0.000 0.498 135 G N 1.149 109.952 108.800 0.006 0.000 2.528 135 G HA2 0.360 4.322 3.960 0.004 0.000 0.289 135 G HA3 0.360 4.322 3.960 0.004 0.000 0.289 135 G C -1.425 173.465 174.900 -0.017 0.000 1.192 135 G CA -1.359 43.744 45.100 0.005 0.000 0.921 135 G HN -0.097 nan 8.290 nan 0.000 0.512 136 P HA -0.053 nan 4.420 nan 0.000 0.226 136 P C 1.808 179.060 177.300 -0.081 0.000 1.153 136 P CA 0.308 63.378 63.100 -0.049 0.000 0.777 136 P CB 0.216 31.890 31.700 -0.043 0.000 0.794 137 V N -0.123 119.740 119.914 -0.085 0.000 2.323 137 V HA -0.181 3.942 4.120 0.004 0.000 0.244 137 V C 2.533 178.528 176.094 -0.165 0.000 1.041 137 V CA 1.670 63.874 62.300 -0.160 0.000 1.025 137 V CB -0.999 30.673 31.823 -0.251 0.000 0.656 137 V HN 0.038 nan 8.190 nan 0.000 0.451 138 M N -0.597 118.936 119.600 -0.112 0.000 2.419 138 M HA 0.023 4.506 4.480 0.004 0.000 0.264 138 M C 1.681 177.924 176.300 -0.096 0.000 1.082 138 M CA 1.236 56.479 55.300 -0.094 0.000 1.119 138 M CB -0.793 31.786 32.600 -0.035 0.000 1.398 138 M HN 0.215 nan 8.290 nan 0.000 0.453 139 K N 0.537 120.886 120.400 -0.085 0.000 2.374 139 K HA 0.138 4.461 4.320 0.004 0.000 0.196 139 K C 0.085 176.622 176.600 -0.104 0.000 1.023 139 K CA 0.001 56.238 56.287 -0.083 0.000 1.103 139 K CB 0.232 32.696 32.500 -0.060 0.000 0.848 139 K HN 0.331 nan 8.250 nan 0.000 0.528 140 K N 0.677 121.000 120.400 -0.128 0.000 3.150 140 K HA -0.143 4.180 4.320 0.004 0.000 0.267 140 K C 0.095 176.620 176.600 -0.125 0.000 1.028 140 K CA 0.457 56.654 56.287 -0.150 0.000 0.753 140 K CB -0.981 31.412 32.500 -0.179 0.000 1.288 140 K HN 0.034 nan 8.250 nan 0.000 0.473 141 M N 0.508 120.045 119.600 -0.106 0.000 2.637 141 M HA 0.021 4.504 4.480 0.004 0.000 0.286 141 M C 0.747 176.991 176.300 -0.094 0.000 1.246 141 M CA 0.427 55.674 55.300 -0.087 0.000 0.978 141 M CB -0.261 32.299 32.600 -0.066 0.000 1.417 141 M HN 0.316 nan 8.290 nan 0.000 0.487 142 T N -2.985 111.497 114.554 -0.121 0.000 2.944 142 T HA 0.536 4.888 4.350 0.004 0.000 0.284 142 T C -0.232 174.388 174.700 -0.132 0.000 1.010 142 T CA -0.482 61.535 62.100 -0.139 0.000 1.025 142 T CB 2.520 71.275 68.868 -0.188 0.000 1.079 142 T HN 0.096 nan 8.240 nan 0.000 0.516 143 D N 0.415 120.734 120.400 -0.135 0.000 3.100 143 D HA 0.256 4.898 4.640 0.004 0.000 0.350 143 D C -0.348 175.903 176.300 -0.081 0.000 1.310 143 D CA -0.028 53.916 54.000 -0.093 0.000 0.741 143 D CB -0.616 40.146 40.800 -0.064 0.000 1.248 143 D HN 0.784 nan 8.370 nan 0.000 0.527 144 N N -0.062 118.571 118.700 -0.111 0.000 5.558 144 N HA -0.201 4.541 4.740 0.004 0.000 0.377 144 N C -1.323 174.128 175.510 -0.098 0.000 1.295 144 N CA 0.332 53.358 53.050 -0.041 0.000 2.509 144 N CB -0.218 38.308 38.487 0.066 0.000 0.579 144 N HN 0.195 nan 8.380 nan 0.000 0.690 145 W N 1.098 122.456 121.300 0.098 0.000 2.381 145 W HA 0.415 5.077 4.660 0.004 0.000 0.329 145 W C 0.996 177.562 176.519 0.078 0.000 1.157 145 W CA -0.362 57.041 57.345 0.098 0.000 1.240 145 W CB 0.531 30.048 29.460 0.095 0.000 1.199 145 W HN 0.430 nan 8.180 nan 0.000 0.579 146 E N 3.042 123.422 120.200 0.300 0.000 2.373 146 E HA 0.166 4.519 4.350 0.004 0.000 0.267 146 E C -1.946 174.761 176.600 0.179 0.000 1.032 146 E CA -1.729 54.786 56.400 0.192 0.000 0.889 146 E CB 0.611 30.407 29.700 0.159 0.000 0.984 146 E HN 0.007 nan 8.360 nan 0.000 0.425 147 P HA -0.010 nan 4.420 nan 0.000 0.268 147 P C -1.211 176.131 177.300 0.071 0.000 1.208 147 P CA 0.041 63.198 63.100 0.095 0.000 0.777 147 P CB 0.886 32.624 31.700 0.063 0.000 0.875 148 S N 0.642 116.380 115.700 0.064 0.000 2.667 148 S HA 0.620 5.093 4.470 0.004 0.000 0.292 148 S C -1.206 173.420 174.600 0.043 0.000 1.126 148 S CA -0.781 57.441 58.200 0.035 0.000 0.881 148 S CB 1.332 64.513 63.200 -0.030 0.000 1.132 148 S HN 0.581 nan 8.310 nan 0.000 0.492 149 C N 1.507 120.808 119.300 0.002 0.000 2.344 149 C HA 0.633 5.096 4.460 0.004 0.000 0.326 149 C C -0.222 174.803 174.990 0.058 0.000 1.201 149 C CA -0.251 58.759 59.018 -0.013 0.000 1.410 149 C CB -0.375 27.237 27.740 -0.214 0.000 2.070 149 C HN 1.032 nan 8.230 nan 0.000 0.445 150 E N 4.462 124.769 120.200 0.178 0.000 2.227 150 E HA 0.267 4.619 4.350 0.004 0.000 0.282 150 E C -0.525 176.251 176.600 0.294 0.000 1.015 150 E CA -0.327 56.187 56.400 0.189 0.000 0.823 150 E CB 0.782 30.628 29.700 0.244 0.000 1.081 150 E HN 0.730 nan 8.360 nan 0.000 0.396 151 K N 5.302 125.858 120.400 0.260 0.000 2.258 151 K HA 0.214 4.537 4.320 0.004 0.000 0.284 151 K C -0.662 175.984 176.600 0.076 0.000 1.051 151 K CA -0.607 55.815 56.287 0.226 0.000 0.923 151 K CB 0.571 33.158 32.500 0.145 0.000 1.046 151 K HN 0.460 nan 8.250 nan 0.000 0.474 152 I N 6.539 127.076 120.570 -0.056 0.000 2.339 152 I HA 0.310 4.483 4.170 0.004 0.000 0.290 152 I C -0.092 175.969 176.117 -0.094 0.000 0.994 152 I CA -0.712 60.501 61.300 -0.145 0.000 1.191 152 I CB 1.046 38.749 38.000 -0.494 0.000 1.343 152 I HN 0.565 nan 8.210 nan 0.000 0.458 153 I N 8.423 128.987 120.570 -0.010 0.000 2.406 153 I HA 0.361 4.534 4.170 0.004 0.000 0.290 153 I C -2.282 173.837 176.117 0.003 0.000 0.999 153 I CA -1.836 59.478 61.300 0.022 0.000 1.124 153 I CB 2.443 40.441 38.000 -0.004 0.000 1.289 153 I HN 0.311 nan 8.210 nan 0.000 0.441 154 P HA 0.141 nan 4.420 nan 0.000 0.278 154 P C -0.639 176.657 177.300 -0.007 0.000 1.238 154 P CA -0.267 62.821 63.100 -0.020 0.000 0.794 154 P CB 1.592 33.298 31.700 0.010 0.000 0.955 155 V N 5.261 125.163 119.914 -0.020 0.000 2.220 155 V HA 0.150 4.273 4.120 0.004 0.000 0.265 155 V C -1.509 174.590 176.094 0.008 0.000 1.078 155 V CA -1.362 60.937 62.300 -0.001 0.000 0.872 155 V CB 0.662 32.486 31.823 0.002 0.000 1.121 155 V HN 0.466 nan 8.190 nan 0.000 0.460 156 P HA -0.129 nan 4.420 nan 0.000 0.219 156 P C 1.700 179.013 177.300 0.023 0.000 1.150 156 P CA 0.830 63.942 63.100 0.021 0.000 0.814 156 P CB 0.297 32.009 31.700 0.021 0.000 0.787 157 K N 0.284 120.695 120.400 0.018 0.000 2.218 157 K HA -0.211 4.111 4.320 0.004 0.000 0.205 157 K C 1.519 178.133 176.600 0.023 0.000 1.046 157 K CA 1.552 57.850 56.287 0.018 0.000 0.933 157 K CB -0.105 32.403 32.500 0.013 0.000 0.728 157 K HN 0.231 nan 8.250 nan 0.000 0.454 158 Q N -1.478 118.339 119.800 0.028 0.000 2.280 158 Q HA 0.132 4.475 4.340 0.004 0.000 0.228 158 Q C 0.505 176.539 176.000 0.058 0.000 0.857 158 Q CA 0.358 56.182 55.803 0.037 0.000 0.939 158 Q CB 1.136 29.894 28.738 0.033 0.000 1.114 158 Q HN 0.519 nan 8.270 nan 0.000 0.514 159 G N 2.640 111.479 108.800 0.064 0.000 2.249 159 G HA2 -0.265 3.698 3.960 0.004 0.000 0.273 159 G HA3 -0.265 3.698 3.960 0.004 0.000 0.273 159 G C 0.092 175.102 174.900 0.184 0.000 1.036 159 G CA 0.856 46.026 45.100 0.117 0.000 0.824 159 G HN 0.484 nan 8.290 nan 0.000 0.504 160 I N -3.224 117.390 120.570 0.074 0.000 3.002 160 I HA 0.873 5.045 4.170 0.004 0.000 0.310 160 I C -0.103 175.915 176.117 -0.165 0.000 1.087 160 I CA -1.910 59.397 61.300 0.011 0.000 1.017 160 I CB 1.908 39.957 38.000 0.082 0.000 1.226 160 I HN -0.074 nan 8.210 nan 0.000 0.443 161 L N 2.667 123.745 121.223 -0.242 0.000 2.334 161 L HA 0.599 4.941 4.340 0.004 0.000 0.273 161 L C -0.266 176.671 176.870 0.111 0.000 1.013 161 L CA -0.854 53.905 54.840 -0.136 0.000 0.816 161 L CB 1.703 43.580 42.059 -0.304 0.000 1.278 161 L HN 0.596 nan 8.230 nan 0.000 0.431 162 K N 0.868 121.325 120.400 0.095 0.000 2.164 162 K HA 0.629 4.952 4.320 0.004 0.000 0.258 162 K C -0.260 176.451 176.600 0.186 0.000 0.951 162 K CA -0.589 55.761 56.287 0.104 0.000 0.844 162 K CB 2.241 34.756 32.500 0.025 0.000 1.099 162 K HN 0.800 nan 8.250 nan 0.000 0.435 163 G N 1.101 110.010 108.800 0.182 0.000 2.461 163 G HA2 0.267 4.230 3.960 0.004 0.000 0.323 163 G HA3 0.267 4.230 3.960 0.004 0.000 0.323 163 G C -1.425 173.514 174.900 0.065 0.000 1.229 163 G CA -0.202 45.032 45.100 0.223 0.000 0.941 163 G HN 0.503 nan 8.290 nan 0.000 0.477 164 D N 0.904 121.340 120.400 0.060 0.000 2.549 164 D HA 0.465 5.107 4.640 0.004 0.000 0.251 164 D C -1.259 175.045 176.300 0.008 0.000 1.153 164 D CA -0.392 53.616 54.000 0.014 0.000 0.861 164 D CB 1.848 42.649 40.800 0.002 0.000 1.207 164 D HN 0.292 nan 8.370 nan 0.000 0.543 165 V N 2.973 122.858 119.914 -0.048 0.000 2.733 165 V HA 0.493 4.615 4.120 0.004 0.000 0.306 165 V C -1.038 174.905 176.094 -0.251 0.000 1.084 165 V CA -0.597 61.621 62.300 -0.137 0.000 0.905 165 V CB 2.094 33.801 31.823 -0.193 0.000 1.010 165 V HN 0.547 nan 8.190 nan 0.000 0.424 166 S N 8.325 123.903 115.700 -0.203 0.000 2.399 166 S HA 0.556 5.029 4.470 0.004 0.000 0.301 166 S C -0.177 174.219 174.600 -0.339 0.000 1.093 166 S CA -0.669 57.381 58.200 -0.250 0.000 1.077 166 S CB -0.026 63.102 63.200 -0.120 0.000 0.980 166 S HN 0.643 nan 8.310 nan 0.000 0.494 167 M N 4.118 123.402 119.600 -0.527 0.000 2.444 167 M HA 0.406 4.889 4.480 0.004 0.000 0.319 167 M C -1.291 174.843 176.300 -0.278 0.000 1.183 167 M CA -0.322 54.734 55.300 -0.406 0.000 1.032 167 M CB 1.061 33.134 32.600 -0.878 0.000 1.569 167 M HN 0.623 nan 8.290 nan 0.000 0.468 168 Y N 1.398 121.855 120.300 0.261 0.000 2.322 168 Y HA 0.350 4.902 4.550 0.004 0.000 0.324 168 Y C -0.589 175.413 175.900 0.171 0.000 1.027 168 Y CA -0.897 57.318 58.100 0.191 0.000 1.179 168 Y CB 1.441 39.953 38.460 0.087 0.000 1.136 168 Y HN 0.437 nan 8.280 nan 0.000 0.449 169 L N 5.509 126.732 121.223 0.001 0.000 2.325 169 L HA 0.379 4.722 4.340 0.004 0.000 0.284 169 L C -0.667 176.108 176.870 -0.160 0.000 1.089 169 L CA -0.146 54.395 54.840 -0.498 0.000 0.836 169 L CB -0.225 41.345 42.059 -0.814 0.000 1.184 169 L HN 0.527 nan 8.230 nan 0.000 0.444 170 L N 5.794 126.943 121.223 -0.122 0.000 2.439 170 L HA 0.241 4.584 4.340 0.004 0.000 0.269 170 L C -0.078 176.742 176.870 -0.082 0.000 1.179 170 L CA -0.134 54.675 54.840 -0.052 0.000 0.828 170 L CB 0.327 42.373 42.059 -0.022 0.000 1.106 170 L HN 0.514 nan 8.230 nan 0.000 0.467 171 L N 2.332 123.527 121.223 -0.047 0.000 2.330 171 L HA 0.363 4.706 4.340 0.004 0.000 0.271 171 L C 1.089 177.932 176.870 -0.044 0.000 1.013 171 L CA -0.835 53.974 54.840 -0.052 0.000 0.816 171 L CB 1.668 43.708 42.059 -0.032 0.000 1.287 171 L HN 0.557 nan 8.230 nan 0.000 0.435 172 K N 0.756 121.126 120.400 -0.051 0.000 2.103 172 K HA -0.191 4.131 4.320 0.004 0.000 0.207 172 K C 1.064 177.646 176.600 -0.031 0.000 1.048 172 K CA 1.956 58.218 56.287 -0.043 0.000 0.930 172 K CB -0.076 32.395 32.500 -0.049 0.000 0.716 172 K HN 0.769 nan 8.250 nan 0.000 0.444 173 D N -0.981 119.402 120.400 -0.028 0.000 2.352 173 D HA -0.010 4.633 4.640 0.004 0.000 0.232 173 D C 0.959 177.250 176.300 -0.016 0.000 1.055 173 D CA 0.836 54.824 54.000 -0.021 0.000 0.891 173 D CB 0.068 40.857 40.800 -0.018 0.000 0.897 173 D HN 0.304 nan 8.370 nan 0.000 0.529 174 G N -1.292 107.497 108.800 -0.018 0.000 2.176 174 G HA2 -0.182 3.781 3.960 0.004 0.000 0.253 174 G HA3 -0.182 3.781 3.960 0.004 0.000 0.253 174 G C 0.677 175.571 174.900 -0.010 0.000 0.979 174 G CA 0.138 45.229 45.100 -0.014 0.000 0.641 174 G HN 0.812 nan 8.290 nan 0.000 0.530 175 G N -0.280 108.517 108.800 -0.005 0.000 2.508 175 G HA2 0.730 4.693 3.960 0.004 0.000 0.278 175 G HA3 0.730 4.693 3.960 0.004 0.000 0.278 175 G C 0.156 175.067 174.900 0.019 0.000 1.389 175 G CA -0.060 45.044 45.100 0.007 0.000 1.050 175 G HN 1.170 nan 8.290 nan 0.000 0.522 176 R N -1.722 118.809 120.500 0.052 0.000 2.626 176 R HA 0.592 4.935 4.340 0.004 0.000 0.274 176 R C -2.161 174.226 176.300 0.145 0.000 1.031 176 R CA -0.937 55.227 56.100 0.106 0.000 0.898 176 R CB 1.664 32.050 30.300 0.143 0.000 1.222 176 R HN 0.521 nan 8.270 nan 0.000 0.455 177 L N 1.663 122.974 121.223 0.147 0.000 2.372 177 L HA 0.516 4.858 4.340 0.004 0.000 0.274 177 L C -0.518 176.442 176.870 0.150 0.000 0.988 177 L CA -0.603 54.329 54.840 0.153 0.000 0.833 177 L CB 1.764 43.905 42.059 0.136 0.000 1.236 177 L HN 0.752 nan 8.230 nan 0.000 0.410 178 R N 3.949 124.498 120.500 0.081 0.000 2.438 178 R HA 0.522 4.864 4.340 0.004 0.000 0.287 178 R C -1.310 174.957 176.300 -0.055 0.000 1.077 178 R CA -0.143 55.849 56.100 -0.180 0.000 1.034 178 R CB 0.775 30.917 30.300 -0.262 0.000 0.993 178 R HN 0.810 nan 8.270 nan 0.000 0.459 179 C N 4.418 123.624 119.300 -0.155 0.000 2.446 179 C HA 0.297 4.759 4.460 0.004 0.000 0.329 179 C C -0.953 173.925 174.990 -0.187 0.000 1.166 179 C CA -0.695 58.208 59.018 -0.192 0.000 1.341 179 C CB 1.381 28.984 27.740 -0.228 0.000 1.970 179 C HN 0.873 nan 8.230 nan 0.000 0.452 180 Q N 4.219 123.954 119.800 -0.108 0.000 2.294 180 Q HA 0.522 4.865 4.340 0.004 0.000 0.257 180 Q C -1.354 174.696 176.000 0.083 0.000 0.955 180 Q CA 0.147 55.907 55.803 -0.073 0.000 0.936 180 Q CB 0.235 28.936 28.738 -0.061 0.000 1.188 180 Q HN 0.580 nan 8.270 nan 0.000 0.420 181 F N 2.945 122.721 119.950 -0.290 0.000 2.410 181 F HA 0.407 4.936 4.527 0.004 0.000 0.349 181 F C -0.031 175.593 175.800 -0.294 0.000 1.117 181 F CA -1.009 56.752 58.000 -0.398 0.000 1.104 181 F CB 1.249 39.959 39.000 -0.483 0.000 1.122 181 F HN 0.470 nan 8.300 nan 0.000 0.483 182 D N 2.415 122.737 120.400 -0.129 0.000 2.549 182 D HA 0.326 4.968 4.640 0.004 0.000 0.251 182 D C -0.749 175.438 176.300 -0.190 0.000 1.153 182 D CA -0.150 53.780 54.000 -0.118 0.000 0.861 182 D CB 2.329 43.081 40.800 -0.081 0.000 1.207 182 D HN 0.352 nan 8.370 nan 0.000 0.543 183 T N 0.751 115.178 114.554 -0.211 0.000 2.863 183 T HA 0.429 4.781 4.350 0.004 0.000 0.285 183 T C -0.072 174.429 174.700 -0.332 0.000 1.009 183 T CA -0.608 61.276 62.100 -0.359 0.000 0.989 183 T CB 2.252 70.710 68.868 -0.684 0.000 1.004 183 T HN -0.016 nan 8.240 nan 0.000 0.455 184 V N 3.290 123.050 119.914 -0.256 0.000 2.417 184 V HA 0.442 4.564 4.120 0.004 0.000 0.291 184 V C -1.302 174.768 176.094 -0.039 0.000 1.024 184 V CA -0.870 61.363 62.300 -0.111 0.000 0.861 184 V CB 0.815 32.633 31.823 -0.009 0.000 0.985 184 V HN 0.841 nan 8.190 nan 0.000 0.436 185 Y N 3.563 124.005 120.300 0.236 0.000 2.335 185 Y HA 0.568 5.120 4.550 0.004 0.000 0.338 185 Y C 0.414 176.521 175.900 0.344 0.000 0.977 185 Y CA -0.713 57.630 58.100 0.406 0.000 1.114 185 Y CB 1.710 40.381 38.460 0.353 0.000 1.182 185 Y HN 0.447 nan 8.280 nan 0.000 0.463 186 K N 2.898 123.677 120.400 0.632 0.000 2.616 186 K HA 0.605 4.927 4.320 0.004 0.000 0.241 186 K C -0.672 176.196 176.600 0.447 0.000 0.961 186 K CA -0.715 55.841 56.287 0.448 0.000 0.942 186 K CB 1.711 34.370 32.500 0.266 0.000 1.153 186 K HN 0.755 nan 8.250 nan 0.000 0.452 187 A N 2.537 125.582 122.820 0.376 0.000 2.531 187 A HA -0.008 4.315 4.320 0.004 0.000 0.236 187 A C 0.629 178.261 177.584 0.079 0.000 1.062 187 A CA 0.379 52.461 52.037 0.075 0.000 0.760 187 A CB 0.210 18.976 19.000 -0.390 0.000 0.995 187 A HN 0.800 nan 8.150 nan 0.000 0.501 188 K N 0.702 121.139 120.400 0.061 0.000 2.393 188 K HA 0.083 4.406 4.320 0.004 0.000 0.193 188 K C 0.557 177.159 176.600 0.004 0.000 1.026 188 K CA 0.547 56.858 56.287 0.039 0.000 1.064 188 K CB 0.276 32.800 32.500 0.040 0.000 0.833 188 K HN 0.568 nan 8.250 nan 0.000 0.521 189 S N 0.533 116.214 115.700 -0.032 0.000 2.501 189 S HA 0.277 4.749 4.470 0.004 0.000 0.301 189 S C -0.196 174.359 174.600 -0.075 0.000 1.096 189 S CA -0.810 57.361 58.200 -0.049 0.000 1.063 189 S CB 1.225 64.386 63.200 -0.064 0.000 1.042 189 S HN -0.103 nan 8.310 nan 0.000 0.494 190 V N 6.418 126.302 119.914 -0.050 0.000 2.509 190 V HA 0.198 4.320 4.120 0.004 0.000 0.297 190 V C -1.771 174.273 176.094 -0.083 0.000 1.014 190 V CA -0.877 61.396 62.300 -0.046 0.000 1.127 190 V CB -0.156 31.652 31.823 -0.024 0.000 0.925 190 V HN 0.750 nan 8.190 nan 0.000 0.480 191 P HA 0.252 nan 4.420 nan 0.000 0.282 191 P C 0.379 177.645 177.300 -0.056 0.000 1.274 191 P CA -0.524 62.502 63.100 -0.124 0.000 0.770 191 P CB 0.714 32.368 31.700 -0.076 0.000 0.867 192 R N 3.211 123.675 120.500 -0.059 0.000 2.127 192 R HA 0.131 4.473 4.340 0.004 0.000 0.217 192 R C 0.117 176.403 176.300 -0.023 0.000 1.074 192 R CA 0.557 56.639 56.100 -0.030 0.000 0.991 192 R CB 0.206 30.493 30.300 -0.021 0.000 0.895 192 R HN 0.284 nan 8.270 nan 0.000 0.450 193 K N 0.642 121.021 120.400 -0.035 0.000 2.259 193 K HA 0.370 4.693 4.320 0.004 0.000 0.249 193 K C -0.733 175.865 176.600 -0.005 0.000 0.942 193 K CA -0.951 55.322 56.287 -0.023 0.000 0.816 193 K CB 1.984 34.463 32.500 -0.034 0.000 1.155 193 K HN -0.059 nan 8.250 nan 0.000 0.428 194 M N 2.999 122.607 119.600 0.013 0.000 2.364 194 M HA 0.369 4.851 4.480 0.004 0.000 0.334 194 M C -2.334 173.971 176.300 0.007 0.000 1.107 194 M CA -2.733 52.591 55.300 0.039 0.000 0.988 194 M CB 1.054 33.678 32.600 0.039 0.000 1.673 194 M HN 0.438 nan 8.290 nan 0.000 0.441 195 P HA 0.160 nan 4.420 nan 0.000 0.272 195 P C -0.727 176.594 177.300 0.035 0.000 1.223 195 P CA -0.244 62.857 63.100 0.000 0.000 0.784 195 P CB 0.704 32.428 31.700 0.041 0.000 0.923 196 D N 0.876 121.277 120.400 0.002 0.000 2.361 196 D HA 0.022 4.664 4.640 0.004 0.000 0.239 196 D C 0.450 176.800 176.300 0.083 0.000 1.200 196 D CA 0.013 54.009 54.000 -0.008 0.000 0.915 196 D CB 0.191 40.899 40.800 -0.153 0.000 1.170 196 D HN 0.439 nan 8.370 nan 0.000 0.444 197 W N 2.666 123.977 121.300 0.018 0.000 2.364 197 W HA 0.062 4.725 4.660 0.004 0.000 0.343 197 W C -0.263 176.232 176.519 -0.040 0.000 1.237 197 W CA -0.024 57.285 57.345 -0.059 0.000 1.319 197 W CB -0.304 29.077 29.460 -0.132 0.000 1.179 197 W HN 0.465 nan 8.180 nan 0.000 0.578 198 H N 0.743 119.823 119.070 0.017 0.000 2.918 198 H HA 0.542 5.101 4.556 0.004 0.000 0.303 198 H C -1.933 173.323 175.328 -0.121 0.000 1.380 198 H CA -1.363 54.514 56.048 -0.285 0.000 1.134 198 H CB 0.581 30.225 29.762 -0.197 0.000 1.842 198 H HN 0.453 nan 8.280 nan 0.000 0.533 199 F N 0.225 120.280 119.950 0.176 0.000 2.470 199 F HA 0.577 5.107 4.527 0.004 0.000 0.329 199 F C 0.387 176.204 175.800 0.027 0.000 1.072 199 F CA -0.994 57.063 58.000 0.094 0.000 0.989 199 F CB 1.953 41.014 39.000 0.102 0.000 1.193 199 F HN 0.187 nan 8.300 nan 0.000 0.481 200 I N 2.373 123.051 120.570 0.181 0.000 2.410 200 I HA 0.248 4.420 4.170 0.004 0.000 0.286 200 I C -0.800 175.243 176.117 -0.123 0.000 1.009 200 I CA -0.677 60.579 61.300 -0.072 0.000 1.111 200 I CB 1.713 39.592 38.000 -0.201 0.000 1.262 200 I HN 0.529 nan 8.210 nan 0.000 0.443 201 Q N 5.438 125.130 119.800 -0.180 0.000 2.235 201 Q HA 0.468 4.810 4.340 0.004 0.000 0.250 201 Q C -0.966 174.895 176.000 -0.232 0.000 0.909 201 Q CA -0.471 55.258 55.803 -0.124 0.000 0.910 201 Q CB 1.925 30.602 28.738 -0.102 0.000 1.223 201 Q HN 0.546 nan 8.270 nan 0.000 0.432 202 H N 1.233 120.270 119.070 -0.055 0.000 2.717 202 H HA 0.428 4.987 4.556 0.004 0.000 0.366 202 H C -0.960 174.364 175.328 -0.006 0.000 1.132 202 H CA -0.718 55.311 56.048 -0.032 0.000 1.180 202 H CB 2.424 32.175 29.762 -0.018 0.000 1.678 202 H HN 0.416 nan 8.280 nan 0.000 0.537 203 K N 2.740 123.230 120.400 0.151 0.000 2.427 203 K HA 0.387 4.709 4.320 0.004 0.000 0.252 203 K C -1.743 174.962 176.600 0.175 0.000 0.931 203 K CA -0.709 55.665 56.287 0.145 0.000 0.793 203 K CB 1.596 34.162 32.500 0.110 0.000 1.211 203 K HN 0.186 nan 8.250 nan 0.000 0.426 204 L N 2.350 123.680 121.223 0.179 0.000 2.333 204 L HA 0.581 4.924 4.340 0.004 0.000 0.269 204 L C -0.317 176.659 176.870 0.177 0.000 1.010 204 L CA -0.240 54.712 54.840 0.187 0.000 0.818 204 L CB 1.866 44.065 42.059 0.233 0.000 1.306 204 L HN 0.940 nan 8.230 nan 0.000 0.430 205 T N 0.404 115.054 114.554 0.160 0.000 2.906 205 T HA 0.789 5.142 4.350 0.004 0.000 0.295 205 T C -0.673 174.125 174.700 0.163 0.000 1.061 205 T CA -0.878 61.312 62.100 0.151 0.000 1.000 205 T CB 2.261 71.211 68.868 0.136 0.000 1.103 205 T HN 0.604 nan 8.240 nan 0.000 0.486 206 R N 0.964 121.559 120.500 0.159 0.000 2.604 206 R HA 0.501 4.844 4.340 0.004 0.000 0.281 206 R C -1.699 174.689 176.300 0.148 0.000 1.020 206 R CA -0.497 55.709 56.100 0.177 0.000 0.899 206 R CB 1.983 32.378 30.300 0.159 0.000 1.205 206 R HN 0.897 nan 8.270 nan 0.000 0.450 207 E N 3.091 123.409 120.200 0.197 0.000 2.281 207 E HA 0.071 4.423 4.350 0.004 0.000 0.266 207 E C -1.594 175.108 176.600 0.170 0.000 0.893 207 E CA -0.530 55.956 56.400 0.144 0.000 0.798 207 E CB 1.605 31.386 29.700 0.134 0.000 1.245 207 E HN 0.626 nan 8.360 nan 0.000 0.410 208 D N 3.166 123.617 120.400 0.086 0.000 2.414 208 D HA 0.077 4.719 4.640 0.004 0.000 0.242 208 D C -0.147 176.207 176.300 0.090 0.000 1.129 208 D CA 0.354 54.410 54.000 0.093 0.000 0.885 208 D CB 0.697 41.489 40.800 -0.015 0.000 1.198 208 D HN 0.482 nan 8.370 nan 0.000 0.437 209 R N 1.893 122.461 120.500 0.114 0.000 2.617 209 R HA 0.155 4.497 4.340 0.004 0.000 0.432 209 R C -0.401 175.933 176.300 0.056 0.000 1.018 209 R CA -0.466 55.673 56.100 0.066 0.000 1.077 209 R CB 0.816 31.153 30.300 0.062 0.000 1.394 209 R HN 0.213 nan 8.270 nan 0.000 0.608 210 S N 1.268 117.000 115.700 0.052 0.000 2.601 210 S HA 0.160 4.633 4.470 0.004 0.000 0.271 210 S C 0.111 174.720 174.600 0.014 0.000 1.305 210 S CA -0.376 57.848 58.200 0.040 0.000 1.022 210 S CB 1.117 64.334 63.200 0.028 0.000 0.940 210 S HN 0.370 nan 8.310 nan 0.000 0.525 211 D N 0.473 120.879 120.400 0.010 0.000 2.961 211 D HA 0.663 5.305 4.640 0.004 0.000 0.257 211 D C 0.686 176.985 176.300 -0.002 0.000 1.211 211 D CA -0.516 53.485 54.000 0.001 0.000 1.066 211 D CB -0.111 40.689 40.800 0.001 0.000 1.291 211 D HN 0.384 nan 8.370 nan 0.000 0.629 212 A N -1.055 121.763 122.820 -0.003 0.000 2.081 212 A HA 0.068 4.391 4.320 0.004 0.000 0.214 212 A C 1.736 179.319 177.584 -0.000 0.000 1.158 212 A CA 0.545 52.579 52.037 -0.004 0.000 0.724 212 A CB -0.443 18.554 19.000 -0.005 0.000 0.826 212 A HN 0.373 nan 8.150 nan 0.000 0.463 213 K N -0.355 120.047 120.400 0.002 0.000 2.044 213 K HA 0.032 4.355 4.320 0.004 0.000 0.204 213 K C -0.415 176.191 176.600 0.009 0.000 1.049 213 K CA 0.954 57.244 56.287 0.005 0.000 0.945 213 K CB -0.100 32.402 32.500 0.004 0.000 0.724 213 K HN 0.501 nan 8.250 nan 0.000 0.440 214 N N 0.249 118.956 118.700 0.012 0.000 2.277 214 N HA 0.060 4.802 4.740 0.004 0.000 0.286 214 N C -1.621 173.908 175.510 0.033 0.000 1.140 214 N CA -0.651 52.412 53.050 0.021 0.000 0.799 214 N CB 1.981 40.478 38.487 0.016 0.000 1.596 214 N HN -0.023 nan 8.380 nan 0.000 0.473 215 Q N 1.510 121.342 119.800 0.052 0.000 2.296 215 Q HA 0.283 4.625 4.340 0.004 0.000 0.262 215 Q C -1.164 174.934 176.000 0.163 0.000 0.981 215 Q CA 0.269 56.132 55.803 0.100 0.000 0.905 215 Q CB 0.400 29.193 28.738 0.091 0.000 1.186 215 Q HN 0.421 nan 8.270 nan 0.000 0.399 216 K N 4.007 124.533 120.400 0.209 0.000 2.527 216 K HA 0.567 4.889 4.320 0.004 0.000 0.260 216 K C -1.741 175.054 176.600 0.324 0.000 0.937 216 K CA -0.678 55.696 56.287 0.146 0.000 0.826 216 K CB 1.534 34.054 32.500 0.034 0.000 1.359 216 K HN 0.724 nan 8.250 nan 0.000 0.434 217 W N -0.055 121.208 121.300 -0.061 0.000 3.074 217 W HA 0.508 5.171 4.660 0.005 0.000 0.332 217 W C -1.600 174.909 176.519 -0.017 0.000 1.253 217 W CA -0.962 56.363 57.345 -0.033 0.000 1.180 217 W CB 0.635 30.069 29.460 -0.043 0.000 1.445 217 W HN 0.610 nan 8.180 nan 0.000 0.573 218 H N 1.449 120.600 119.070 0.135 0.000 2.489 218 H HA 0.707 5.266 4.556 0.004 0.000 0.343 218 H C -1.389 173.981 175.328 0.070 0.000 1.086 218 H CA -0.628 55.414 56.048 -0.011 0.000 1.198 218 H CB 1.389 31.154 29.762 0.005 0.000 1.490 218 H HN 0.594 nan 8.280 nan 0.000 0.504 219 L N 4.048 125.006 121.223 -0.441 0.000 2.354 219 L HA 0.538 4.880 4.340 0.004 0.000 0.269 219 L C -0.486 176.181 176.870 -0.338 0.000 1.005 219 L CA -0.664 54.044 54.840 -0.219 0.000 0.819 219 L CB 2.442 44.426 42.059 -0.124 0.000 1.311 219 L HN 0.683 nan 8.230 nan 0.000 0.423 220 T N 1.482 115.981 114.554 -0.093 0.000 2.909 220 T HA 0.413 4.765 4.350 0.004 0.000 0.299 220 T C -1.362 173.368 174.700 0.050 0.000 1.073 220 T CA -0.535 61.540 62.100 -0.043 0.000 0.999 220 T CB 2.552 71.446 68.868 0.044 0.000 1.098 220 T HN 0.596 nan 8.240 nan 0.000 0.477 221 E N 1.082 121.322 120.200 0.066 0.000 2.340 221 E HA 0.468 4.820 4.350 0.004 0.000 0.273 221 E C -1.893 174.832 176.600 0.208 0.000 0.891 221 E CA -0.693 55.793 56.400 0.144 0.000 0.757 221 E CB 1.561 31.352 29.700 0.151 0.000 1.231 221 E HN 0.604 nan 8.360 nan 0.000 0.439 222 H N 1.560 120.686 119.070 0.093 0.000 2.840 222 H HA 0.695 5.253 4.556 0.005 0.000 0.340 222 H C -2.000 173.358 175.328 0.049 0.000 1.004 222 H CA -0.348 55.746 56.048 0.077 0.000 1.288 222 H CB 1.459 31.261 29.762 0.066 0.000 1.607 222 H HN 0.544 nan 8.280 nan 0.000 0.522 223 A N 5.971 128.846 122.820 0.092 0.000 2.374 223 A HA 0.705 5.027 4.320 0.004 0.000 0.305 223 A C -1.295 176.181 177.584 -0.179 0.000 1.053 223 A CA -0.614 51.329 52.037 -0.157 0.000 0.726 223 A CB 0.757 19.646 19.000 -0.184 0.000 1.229 223 A HN 0.597 nan 8.150 nan 0.000 0.431 224 I N 1.539 121.946 120.570 -0.272 0.000 2.533 224 I HA 0.586 4.759 4.170 0.004 0.000 0.290 224 I C 0.409 176.372 176.117 -0.257 0.000 1.056 224 I CA -0.594 60.573 61.300 -0.222 0.000 1.057 224 I CB 2.254 40.149 38.000 -0.176 0.000 1.240 224 I HN 0.755 nan 8.210 nan 0.000 0.423 225 A N 4.369 126.978 122.820 -0.351 0.000 2.304 225 A HA 0.891 5.213 4.320 0.004 0.000 0.301 225 A C -0.178 177.300 177.584 -0.177 0.000 1.132 225 A CA -0.207 51.610 52.037 -0.367 0.000 0.819 225 A CB 0.771 19.140 19.000 -1.052 0.000 1.094 225 A HN 0.781 nan 8.150 nan 0.000 0.492 226 S N 0.350 116.032 115.700 -0.030 0.000 2.588 226 S HA 0.794 5.267 4.470 0.004 0.000 0.269 226 S C -0.006 174.617 174.600 0.038 0.000 1.157 226 S CA -0.249 57.958 58.200 0.011 0.000 0.824 226 S CB 0.904 64.138 63.200 0.057 0.000 1.126 226 S HN 1.613 nan 8.310 nan 0.000 0.464 227 G N 0.246 109.026 108.800 -0.034 0.000 2.557 227 G HA2 0.554 4.517 3.960 0.004 0.000 0.302 227 G HA3 0.554 4.517 3.960 0.004 0.000 0.302 227 G C -0.160 174.744 174.900 0.006 0.000 1.311 227 G CA -0.534 44.463 45.100 -0.172 0.000 1.030 227 G HN 1.075 nan 8.290 nan 0.000 0.509 228 S N -1.009 114.644 115.700 -0.079 0.000 2.558 228 S HA 0.245 4.717 4.470 0.004 0.000 0.293 228 S C 1.613 176.306 174.600 0.155 0.000 1.292 228 S CA 0.266 58.593 58.200 0.213 0.000 1.063 228 S CB 0.591 63.918 63.200 0.211 0.000 0.831 228 S HN 1.112 nan 8.310 nan 0.000 0.499 229 A N 5.508 128.443 122.820 0.193 0.000 2.209 229 A HA 0.222 4.544 4.320 0.004 0.000 0.212 229 A C 0.453 178.088 177.584 0.085 0.000 1.158 229 A CA 0.413 52.516 52.037 0.109 0.000 0.742 229 A CB -0.238 18.815 19.000 0.089 0.000 0.790 229 A HN 0.633 nan 8.150 nan 0.000 0.472 230 L N 0.511 121.796 121.223 0.104 0.000 2.307 230 L HA 0.456 4.799 4.340 0.004 0.000 0.282 230 L C -1.918 174.989 176.870 0.062 0.000 1.051 230 L CA -1.875 53.014 54.840 0.081 0.000 0.804 230 L CB -0.154 41.963 42.059 0.096 0.000 1.197 230 L HN 0.077 nan 8.230 nan 0.000 0.431 231 P HA 0.000 nan 4.420 nan 0.000 0.216 231 P CA 0.000 63.119 63.100 0.031 0.000 0.800 231 P CB 0.000 31.714 31.700 0.024 0.000 0.726