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 1y44_1_B DATA FIRST_RESID 2 DATA SEQUENCE ELLFLGTGAG IPAKARNVTS VALKLLEERR SVWLFDCGEA TQHQXLHTTI DATA SEQUENCE KPRKIEKIFI THXHGDHVYG LPGLLGSRSF QGGEDELTVY GPKGIKAFIE DATA SEQUENCE TSLAVTKTHL TYPLAIQEIE EGIVFEDDQF IVTAVSVIHG VEAFGYRVQE DATA SEQUENCE KDVPGSLKAD VLKEXNIPPG PVYQKIKKGE TVTLEDGRII NGNDFLEPPK DATA SEQUENCE KGRSVVFSGD TRVSDKLKEL ARDCDVXVHE ATFAKXXXXX XXXXXHSTTE DATA SEQUENCE QAAVTAKEAR AKQLILTHIS ARYQGDASLE LQKEAVDVFP NSVAAYDFLE DATA SEQUENCE VNVPRG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.599 176.600 -0.001 0.000 1.382 2 E CA 0.000 56.406 56.400 0.009 0.000 0.976 2 E CB 0.000 29.714 29.700 0.023 0.000 0.812 3 L N 1.559 122.785 121.223 0.004 0.000 2.313 3 L HA 0.620 4.938 4.340 -0.036 0.000 0.283 3 L C -1.151 175.681 176.870 -0.063 0.000 1.013 3 L CA -1.011 53.787 54.840 -0.071 0.000 0.816 3 L CB 1.138 43.148 42.059 -0.082 0.000 1.236 3 L HN 0.384 nan 8.230 nan 0.000 0.419 4 L N 4.212 125.354 121.223 -0.135 0.000 2.345 4 L HA 0.504 4.822 4.340 -0.036 0.000 0.274 4 L C -0.953 175.828 176.870 -0.148 0.000 0.999 4 L CA -0.019 54.805 54.840 -0.027 0.000 0.849 4 L CB 0.806 42.888 42.059 0.038 0.000 1.220 4 L HN 0.193 nan 8.230 nan 0.000 0.422 5 F N 5.644 125.575 119.950 -0.031 0.000 2.494 5 F HA 0.189 4.695 4.527 -0.036 0.000 0.369 5 F C 1.165 176.852 175.800 -0.189 0.000 1.098 5 F CA 0.038 57.992 58.000 -0.077 0.000 1.154 5 F CB 0.462 39.399 39.000 -0.105 0.000 1.103 5 F HN 0.480 nan 8.300 nan 0.000 0.549 6 L N 2.490 123.656 121.223 -0.095 0.000 2.202 6 L HA 0.248 4.567 4.340 -0.036 0.000 0.205 6 L C 1.289 178.012 176.870 -0.245 0.000 1.083 6 L CA 0.426 55.123 54.840 -0.238 0.000 0.790 6 L CB -0.214 41.783 42.059 -0.103 0.000 0.942 6 L HN 0.695 nan 8.230 nan 0.000 0.452 7 G N -1.239 107.513 108.800 -0.079 0.000 2.719 7 G HA2 0.439 4.377 3.960 -0.036 0.000 0.298 7 G HA3 0.439 4.377 3.960 -0.036 0.000 0.298 7 G C -0.045 174.872 174.900 0.029 0.000 1.433 7 G CA 0.147 45.218 45.100 -0.047 0.000 1.034 7 G HN -0.022 nan 8.290 nan 0.000 0.517 8 T N -0.770 113.793 114.554 0.017 0.000 3.170 8 T HA 0.445 4.774 4.350 -0.036 0.000 0.288 8 T C 1.094 175.779 174.700 -0.025 0.000 0.992 8 T CA 0.550 62.669 62.100 0.032 0.000 0.909 8 T CB 0.607 69.479 68.868 0.006 0.000 1.133 8 T HN 0.806 nan 8.240 nan 0.000 0.530 9 G N 1.035 109.803 108.800 -0.054 0.000 2.510 9 G HA2 0.713 4.651 3.960 -0.036 0.000 0.280 9 G HA3 0.713 4.651 3.960 -0.036 0.000 0.280 9 G C -0.572 174.169 174.900 -0.265 0.000 1.386 9 G CA -0.489 44.544 45.100 -0.111 0.000 1.047 9 G HN 0.826 nan 8.290 nan 0.000 0.527 10 A N -3.088 119.550 122.820 -0.304 0.000 2.549 10 A HA 0.749 5.048 4.320 -0.036 0.000 0.297 10 A C 0.739 178.216 177.584 -0.178 0.000 1.061 10 A CA 0.443 52.171 52.037 -0.515 0.000 0.690 10 A CB 1.000 19.461 19.000 -0.898 0.000 1.287 10 A HN 2.506 nan 8.150 nan 0.000 0.402 11 G N 0.461 109.225 108.800 -0.061 0.000 5.266 11 G HA2 -0.222 3.717 3.960 -0.036 0.000 0.262 11 G HA3 -0.222 3.717 3.960 -0.036 0.000 0.262 11 G C 0.506 175.411 174.900 0.008 0.000 1.359 11 G CA 1.446 46.547 45.100 0.001 0.000 0.955 11 G HN 2.346 nan 8.290 nan 0.000 0.754 12 I N -1.507 119.062 120.570 -0.001 0.000 2.969 12 I HA 0.743 4.891 4.170 -0.036 0.000 0.307 12 I C -2.812 173.307 176.117 0.003 0.000 1.149 12 I CA -2.931 58.377 61.300 0.014 0.000 1.008 12 I CB 2.091 40.102 38.000 0.019 0.000 1.232 12 I HN 0.133 nan 8.210 nan 0.000 0.435 13 P HA 0.394 nan 4.420 nan 0.000 0.269 13 P C -1.030 176.276 177.300 0.010 0.000 1.209 13 P CA -0.126 62.979 63.100 0.008 0.000 0.776 13 P CB 0.879 32.585 31.700 0.010 0.000 0.876 14 A N 1.777 124.605 122.820 0.013 0.000 2.498 14 A HA 0.365 4.664 4.320 -0.036 0.000 0.298 14 A C 0.896 178.496 177.584 0.027 0.000 1.075 14 A CA -0.689 51.359 52.037 0.018 0.000 0.714 14 A CB 1.214 20.225 19.000 0.018 0.000 1.299 14 A HN 0.418 nan 8.150 nan 0.000 0.407 15 K N 0.548 120.965 120.400 0.028 0.000 2.113 15 K HA -0.214 4.084 4.320 -0.036 0.000 0.208 15 K C 1.941 178.568 176.600 0.045 0.000 1.047 15 K CA 1.851 58.158 56.287 0.034 0.000 0.928 15 K CB -0.144 32.372 32.500 0.027 0.000 0.716 15 K HN 0.727 nan 8.250 nan 0.000 0.446 16 A N 1.161 124.005 122.820 0.041 0.000 1.930 16 A HA -0.013 4.286 4.320 -0.036 0.000 0.215 16 A C 0.652 178.273 177.584 0.062 0.000 1.176 16 A CA 0.627 52.695 52.037 0.051 0.000 0.632 16 A CB 0.120 19.145 19.000 0.041 0.000 0.819 16 A HN 0.145 nan 8.150 nan 0.000 0.445 17 R N -0.232 120.293 120.500 0.042 0.000 2.538 17 R HA 0.351 4.669 4.340 -0.036 0.000 0.292 17 R C -1.229 175.077 176.300 0.010 0.000 1.008 17 R CA -0.730 55.387 56.100 0.027 0.000 0.896 17 R CB 1.117 31.425 30.300 0.014 0.000 1.187 17 R HN 0.330 nan 8.270 nan 0.000 0.440 18 N N 1.051 119.752 118.700 0.001 0.000 2.408 18 N HA 0.183 4.902 4.740 -0.036 0.000 0.260 18 N C 0.108 175.607 175.510 -0.018 0.000 1.242 18 N CA -0.560 52.489 53.050 -0.002 0.000 0.959 18 N CB 0.944 39.432 38.487 0.002 0.000 1.201 18 N HN 0.333 nan 8.380 nan 0.000 0.511 19 V N -1.093 118.812 119.914 -0.014 0.000 3.432 19 V HA 0.153 4.251 4.120 -0.036 0.000 0.304 19 V C 0.986 177.058 176.094 -0.037 0.000 1.107 19 V CA -0.642 61.641 62.300 -0.028 0.000 1.153 19 V CB -0.236 31.585 31.823 -0.004 0.000 1.072 19 V HN 0.687 nan 8.190 nan 0.000 0.485 20 T N 1.678 116.190 114.554 -0.071 0.000 2.928 20 T HA 0.368 4.696 4.350 -0.036 0.000 0.305 20 T C -0.008 174.655 174.700 -0.061 0.000 1.035 20 T CA 1.031 63.087 62.100 -0.073 0.000 1.145 20 T CB -0.096 68.683 68.868 -0.149 0.000 0.963 20 T HN 1.471 nan 8.240 nan 0.000 0.545 21 S N 2.942 118.635 115.700 -0.012 0.000 2.639 21 S HA 0.446 4.895 4.470 -0.036 0.000 0.319 21 S C -1.668 172.916 174.600 -0.027 0.000 0.991 21 S CA -0.784 57.408 58.200 -0.014 0.000 0.858 21 S CB 0.562 63.753 63.200 -0.015 0.000 1.068 21 S HN 0.619 nan 8.310 nan 0.000 0.458 22 V N 3.372 123.255 119.914 -0.052 0.000 2.588 22 V HA 0.884 4.983 4.120 -0.036 0.000 0.304 22 V C 0.328 176.367 176.094 -0.092 0.000 1.042 22 V CA -0.539 61.647 62.300 -0.189 0.000 0.877 22 V CB 1.587 33.242 31.823 -0.280 0.000 0.996 22 V HN 1.117 nan 8.190 nan 0.000 0.425 23 A N 4.521 127.273 122.820 -0.113 0.000 2.274 23 A HA 0.775 5.073 4.320 -0.036 0.000 0.309 23 A C -0.785 176.805 177.584 0.011 0.000 1.226 23 A CA -0.396 51.632 52.037 -0.014 0.000 0.853 23 A CB 0.744 19.738 19.000 -0.010 0.000 1.146 23 A HN 0.862 nan 8.150 nan 0.000 0.518 24 L N 3.193 124.485 121.223 0.114 0.000 2.288 24 L HA 0.354 4.673 4.340 -0.036 0.000 0.283 24 L C -0.056 176.804 176.870 -0.017 0.000 1.072 24 L CA -0.045 54.849 54.840 0.090 0.000 0.862 24 L CB 0.202 42.397 42.059 0.226 0.000 1.245 24 L HN 0.611 nan 8.230 nan 0.000 0.432 25 K N 6.036 126.416 120.400 -0.033 0.000 2.339 25 K HA 0.345 4.644 4.320 -0.036 0.000 0.286 25 K C -0.297 176.241 176.600 -0.103 0.000 1.050 25 K CA 0.102 56.357 56.287 -0.053 0.000 0.956 25 K CB 0.787 33.278 32.500 -0.015 0.000 0.990 25 K HN 0.620 nan 8.250 nan 0.000 0.475 26 L N 4.899 126.031 121.223 -0.151 0.000 3.193 26 L HA 0.155 4.473 4.340 -0.036 0.000 0.305 26 L C 0.821 177.640 176.870 -0.084 0.000 1.299 26 L CA -0.082 54.657 54.840 -0.169 0.000 0.904 26 L CB 0.090 41.902 42.059 -0.412 0.000 1.331 26 L HN 0.631 nan 8.230 nan 0.000 0.588 27 L N -0.411 120.787 121.223 -0.042 0.000 2.046 27 L HA -0.175 4.143 4.340 -0.036 0.000 0.208 27 L C 2.327 179.198 176.870 0.002 0.000 1.077 27 L CA 1.370 56.202 54.840 -0.013 0.000 0.747 27 L CB -0.079 41.978 42.059 -0.003 0.000 0.896 27 L HN 0.396 nan 8.230 nan 0.000 0.432 28 E N 0.109 120.312 120.200 0.005 0.000 2.158 28 E HA -0.163 4.165 4.350 -0.036 0.000 0.191 28 E C 2.001 178.618 176.600 0.029 0.000 0.982 28 E CA 0.870 57.280 56.400 0.017 0.000 0.823 28 E CB 0.194 29.904 29.700 0.015 0.000 0.766 28 E HN 0.365 nan 8.360 nan 0.000 0.468 29 E N -0.384 119.837 120.200 0.036 0.000 2.076 29 E HA 0.034 4.362 4.350 -0.036 0.000 0.190 29 E C 1.077 177.738 176.600 0.102 0.000 0.979 29 E CA 1.013 57.462 56.400 0.081 0.000 0.807 29 E CB 0.197 29.990 29.700 0.154 0.000 0.761 29 E HN 0.064 nan 8.360 nan 0.000 0.454 30 R N -0.856 119.679 120.500 0.058 0.000 2.519 30 R HA 0.353 4.671 4.340 -0.036 0.000 0.375 30 R C -0.383 175.946 176.300 0.048 0.000 0.926 30 R CA -0.263 55.882 56.100 0.075 0.000 1.166 30 R CB 0.722 31.070 30.300 0.080 0.000 1.626 30 R HN -0.109 nan 8.270 nan 0.000 0.529 31 R N 1.090 121.605 120.500 0.025 0.000 3.525 31 R HA -0.167 4.152 4.340 -0.036 0.000 0.276 31 R C -0.557 175.751 176.300 0.014 0.000 1.116 31 R CA 1.175 57.286 56.100 0.019 0.000 0.745 31 R CB -2.072 28.246 30.300 0.029 0.000 1.185 31 R HN 0.480 nan 8.270 nan 0.000 0.454 32 S N -2.343 113.355 115.700 -0.004 0.000 2.643 32 S HA 0.752 5.201 4.470 -0.036 0.000 0.270 32 S C -0.519 174.063 174.600 -0.030 0.000 1.166 32 S CA -0.854 57.351 58.200 0.009 0.000 0.815 32 S CB 2.968 66.213 63.200 0.074 0.000 1.139 32 S HN -0.009 nan 8.310 nan 0.000 0.472 33 V N 1.066 121.002 119.914 0.037 0.000 2.735 33 V HA 0.635 4.733 4.120 -0.036 0.000 0.310 33 V C -1.463 174.777 176.094 0.244 0.000 1.061 33 V CA -0.462 61.866 62.300 0.046 0.000 0.913 33 V CB 1.739 33.581 31.823 0.032 0.000 1.005 33 V HN 0.889 nan 8.190 nan 0.000 0.428 34 W N 4.010 125.271 121.300 -0.065 0.000 2.587 34 W HA 0.733 5.371 4.660 -0.037 0.000 0.324 34 W C -0.789 175.656 176.519 -0.123 0.000 1.040 34 W CA -1.360 55.926 57.345 -0.099 0.000 1.222 34 W CB 1.473 30.918 29.460 -0.024 0.000 1.381 34 W HN 0.261 nan 8.180 nan 0.000 0.483 35 L N 3.096 124.285 121.223 -0.056 0.000 2.309 35 L HA 0.530 4.849 4.340 -0.036 0.000 0.282 35 L C -0.908 175.666 176.870 -0.493 0.000 1.036 35 L CA -0.905 53.844 54.840 -0.151 0.000 0.806 35 L CB 0.624 42.614 42.059 -0.116 0.000 1.220 35 L HN 0.120 nan 8.230 nan 0.000 0.429 36 F N 3.188 122.996 119.950 -0.237 0.000 2.347 36 F HA 0.442 4.948 4.527 -0.035 0.000 0.366 36 F C -0.072 175.640 175.800 -0.147 0.000 1.107 36 F CA -0.715 57.083 58.000 -0.336 0.000 1.058 36 F CB 0.630 39.047 39.000 -0.972 0.000 1.236 36 F HN 0.473 nan 8.300 nan 0.000 0.456 37 D N 1.014 121.410 120.400 -0.008 0.000 10.806 37 D HA -0.253 4.365 4.640 -0.036 0.000 0.351 37 D C -0.939 175.365 176.300 0.007 0.000 3.130 37 D CA 0.264 54.297 54.000 0.055 0.000 2.646 37 D CB -0.273 40.576 40.800 0.081 0.000 1.204 37 D HN 0.675 nan 8.370 nan 0.000 0.941 38 C N 2.588 121.907 119.300 0.032 0.000 3.319 38 C HA 0.553 4.991 4.460 -0.036 0.000 0.258 38 C C 0.814 175.842 174.990 0.064 0.000 1.068 38 C CA 0.403 59.444 59.018 0.037 0.000 1.193 38 C CB -0.530 27.236 27.740 0.043 0.000 1.770 38 C HN 0.689 nan 8.230 nan 0.000 0.604 39 G N 1.509 110.329 108.800 0.032 0.000 2.667 39 G HA2 0.326 4.264 3.960 -0.036 0.000 0.250 39 G HA3 0.326 4.264 3.960 -0.036 0.000 0.250 39 G C -0.129 174.828 174.900 0.095 0.000 1.212 39 G CA -0.065 45.064 45.100 0.048 0.000 0.874 39 G HN 0.888 nan 8.290 nan 0.000 0.561 40 E N -0.300 119.980 120.200 0.133 0.000 2.442 40 E HA 0.272 4.600 4.350 -0.036 0.000 0.262 40 E C 1.049 177.680 176.600 0.052 0.000 1.004 40 E CA 0.731 57.209 56.400 0.130 0.000 0.928 40 E CB 0.115 29.902 29.700 0.145 0.000 0.937 40 E HN 1.354 nan 8.360 nan 0.000 0.446 41 A N 2.960 125.800 122.820 0.033 0.000 3.080 41 A HA -0.217 4.081 4.320 -0.036 0.000 0.254 41 A C 1.395 179.074 177.584 0.159 0.000 1.277 41 A CA 1.399 53.423 52.037 -0.023 0.000 1.065 41 A CB -2.425 16.454 19.000 -0.202 0.000 1.160 41 A HN 0.752 nan 8.150 nan 0.000 0.886 42 T N 0.365 115.003 114.554 0.140 0.000 2.788 42 T HA -0.199 4.129 4.350 -0.036 0.000 0.268 42 T C 1.976 176.761 174.700 0.141 0.000 1.044 42 T CA 2.005 64.171 62.100 0.110 0.000 1.139 42 T CB -0.243 68.667 68.868 0.069 0.000 0.867 42 T HN 1.025 nan 8.240 nan 0.000 0.454 43 Q N 0.077 119.977 119.800 0.167 0.000 2.224 43 Q HA -0.153 4.166 4.340 -0.036 0.000 0.203 43 Q C 1.733 177.768 176.000 0.059 0.000 0.970 43 Q CA 1.586 57.437 55.803 0.081 0.000 0.865 43 Q CB -0.470 28.276 28.738 0.012 0.000 0.922 43 Q HN 0.559 nan 8.270 nan 0.000 0.445 44 H N 0.607 119.702 119.070 0.043 0.000 2.357 44 H HA 0.047 4.583 4.556 -0.034 0.000 0.301 44 H C 0.851 176.256 175.328 0.129 0.000 1.082 44 H CA 1.067 57.147 56.048 0.053 0.000 1.342 44 H CB -0.016 29.795 29.762 0.082 0.000 1.389 44 H HN 0.230 nan 8.280 nan 0.000 0.511 48 H N 0.772 119.896 119.070 0.091 0.000 2.519 48 H HA 0.305 4.840 4.556 -0.034 0.000 0.289 48 H C 0.634 175.963 175.328 0.002 0.000 1.040 48 H CA 1.011 57.049 56.048 -0.017 0.000 1.165 48 H CB 0.510 30.159 29.762 -0.188 0.000 1.462 48 H HN 0.354 nan 8.280 nan 0.000 0.555 49 T N -2.940 111.698 114.554 0.140 0.000 2.831 49 T HA 0.180 4.509 4.350 -0.036 0.000 0.287 49 T C 1.346 176.090 174.700 0.074 0.000 1.070 49 T CA -0.350 61.831 62.100 0.136 0.000 1.010 49 T CB 1.756 70.748 68.868 0.208 0.000 1.264 49 T HN 0.027 nan 8.240 nan 0.000 0.532 50 T N -0.987 113.608 114.554 0.068 0.000 3.129 50 T HA 0.310 4.638 4.350 -0.036 0.000 0.251 50 T C 0.771 175.493 174.700 0.036 0.000 1.117 50 T CA -0.129 61.997 62.100 0.042 0.000 1.034 50 T CB -0.748 68.143 68.868 0.039 0.000 0.968 50 T HN 0.584 nan 8.240 nan 0.000 0.526 51 I N 1.934 122.533 120.570 0.047 0.000 2.396 51 I HA 0.370 4.518 4.170 -0.036 0.000 0.289 51 I C 0.031 176.160 176.117 0.019 0.000 1.056 51 I CA -0.645 60.675 61.300 0.034 0.000 1.365 51 I CB 0.728 38.755 38.000 0.044 0.000 1.407 51 I HN -0.114 nan 8.210 nan 0.000 0.509 52 K N 7.785 128.188 120.400 0.005 0.000 2.203 52 K HA 0.416 4.715 4.320 -0.036 0.000 0.251 52 K C -1.813 174.775 176.600 -0.020 0.000 0.944 52 K CA -1.863 54.420 56.287 -0.007 0.000 0.829 52 K CB 1.108 33.604 32.500 -0.006 0.000 1.125 52 K HN 0.058 nan 8.250 nan 0.000 0.430 53 P HA -0.242 nan 4.420 nan 0.000 0.216 53 P C 0.626 177.873 177.300 -0.087 0.000 1.150 53 P CA 1.425 64.495 63.100 -0.050 0.000 0.843 53 P CB 0.183 31.860 31.700 -0.039 0.000 0.787 54 R N -0.264 120.192 120.500 -0.074 0.000 2.127 54 R HA -0.108 4.210 4.340 -0.036 0.000 0.238 54 R C 1.659 177.906 176.300 -0.088 0.000 1.134 54 R CA 1.282 57.323 56.100 -0.099 0.000 0.975 54 R CB -0.860 29.407 30.300 -0.054 0.000 0.865 54 R HN 0.040 nan 8.270 nan 0.000 0.447 55 K N 1.042 121.411 120.400 -0.052 0.000 2.366 55 K HA 0.136 4.435 4.320 -0.036 0.000 0.198 55 K C 0.719 177.304 176.600 -0.024 0.000 1.044 55 K CA 0.311 56.580 56.287 -0.029 0.000 0.973 55 K CB 0.020 32.514 32.500 -0.010 0.000 0.767 55 K HN 0.314 nan 8.250 nan 0.000 0.475 56 I N 1.656 122.195 120.570 -0.053 0.000 2.517 56 I HA -0.043 4.106 4.170 -0.036 0.000 0.285 56 I C 1.632 177.701 176.117 -0.080 0.000 1.106 56 I CA 0.241 61.514 61.300 -0.045 0.000 1.402 56 I CB 0.735 38.689 38.000 -0.075 0.000 1.399 56 I HN 0.158 nan 8.210 nan 0.000 0.535 57 E N 6.175 126.369 120.200 -0.010 0.000 2.244 57 E HA 0.123 4.451 4.350 -0.036 0.000 0.196 57 E C -0.041 176.408 176.600 -0.251 0.000 0.939 57 E CA 0.558 56.917 56.400 -0.067 0.000 0.884 57 E CB 0.678 30.439 29.700 0.101 0.000 0.850 57 E HN 0.553 nan 8.360 nan 0.000 0.481 58 K N 0.311 120.500 120.400 -0.352 0.000 2.502 58 K HA 0.509 4.807 4.320 -0.036 0.000 0.257 58 K C -1.181 175.089 176.600 -0.551 0.000 0.938 58 K CA -0.580 55.327 56.287 -0.632 0.000 0.819 58 K CB 2.550 34.332 32.500 -1.197 0.000 1.333 58 K HN -0.052 nan 8.250 nan 0.000 0.434 59 I N 2.416 122.605 120.570 -0.635 0.000 2.478 59 I HA 0.365 4.513 4.170 -0.036 0.000 0.287 59 I C -1.292 174.411 176.117 -0.689 0.000 1.042 59 I CA -0.705 60.288 61.300 -0.513 0.000 1.067 59 I CB 1.132 38.962 38.000 -0.285 0.000 1.233 59 I HN 0.394 nan 8.210 nan 0.000 0.431 60 F N 6.425 125.942 119.950 -0.721 0.000 2.411 60 F HA 0.501 5.007 4.527 -0.035 0.000 0.352 60 F C 0.024 175.642 175.800 -0.304 0.000 1.123 60 F CA -0.744 56.835 58.000 -0.701 0.000 1.044 60 F CB 1.278 39.377 39.000 -1.501 0.000 1.135 60 F HN 0.103 nan 8.300 nan 0.000 0.461 61 I N 2.834 123.500 120.570 0.160 0.000 2.359 61 I HA 0.175 4.323 4.170 -0.036 0.000 0.294 61 I C 1.215 177.622 176.117 0.483 0.000 0.987 61 I CA -0.313 61.147 61.300 0.267 0.000 1.225 61 I CB 1.429 39.536 38.000 0.179 0.000 1.366 61 I HN 0.733 nan 8.210 nan 0.000 0.466 62 T N 1.811 116.641 114.554 0.459 0.000 3.009 62 T HA 0.095 4.424 4.350 -0.036 0.000 0.258 62 T C 0.728 175.534 174.700 0.176 0.000 1.063 62 T CA 0.759 63.086 62.100 0.379 0.000 1.139 62 T CB 0.157 69.236 68.868 0.351 0.000 0.890 62 T HN 0.694 nan 8.240 nan 0.000 0.471 66 G N 0.762 109.334 108.800 -0.380 0.000 2.469 66 G HA2 -0.289 3.649 3.960 -0.036 0.000 0.220 66 G HA3 -0.289 3.649 3.960 -0.036 0.000 0.220 66 G C 1.120 175.704 174.900 -0.527 0.000 1.136 66 G CA 1.336 45.852 45.100 -0.973 0.000 0.759 66 G HN 0.817 nan 8.290 nan 0.000 0.562 67 D N -0.696 119.660 120.400 -0.074 0.000 2.378 67 D HA -0.049 4.570 4.640 -0.036 0.000 0.227 67 D C 1.246 177.602 176.300 0.094 0.000 1.012 67 D CA 0.544 54.584 54.000 0.067 0.000 0.905 67 D CB -0.659 40.220 40.800 0.131 0.000 0.895 67 D HN 0.567 nan 8.370 nan 0.000 0.532 68 H N -0.793 118.233 119.070 -0.074 0.000 3.046 68 H HA 0.172 4.706 4.556 -0.036 0.000 0.262 68 H C 1.478 176.782 175.328 -0.040 0.000 1.044 68 H CA 0.658 56.699 56.048 -0.011 0.000 1.209 68 H CB 1.609 31.384 29.762 0.022 0.000 1.507 68 H HN 0.183 nan 8.280 nan 0.000 0.507 69 V N -3.236 116.659 119.914 -0.032 0.000 3.426 69 V HA 0.059 4.158 4.120 -0.036 0.000 0.271 69 V C 1.237 177.454 176.094 0.205 0.000 1.530 69 V CA -0.208 62.102 62.300 0.017 0.000 1.021 69 V CB -0.526 31.212 31.823 -0.142 0.000 0.824 69 V HN 0.009 nan 8.190 nan 0.000 0.432 70 Y N 3.150 123.521 120.300 0.119 0.000 2.651 70 Y HA 0.239 4.767 4.550 -0.036 0.000 0.293 70 Y C 2.336 178.356 175.900 0.200 0.000 1.151 70 Y CA 0.901 59.126 58.100 0.207 0.000 1.362 70 Y CB -1.025 37.504 38.460 0.115 0.000 0.973 70 Y HN 0.449 nan 8.280 nan 0.000 0.561 71 G N -1.500 107.477 108.800 0.295 0.000 2.939 71 G HA2 0.004 3.943 3.960 -0.036 0.000 0.210 71 G HA3 0.004 3.943 3.960 -0.036 0.000 0.210 71 G C 1.676 176.679 174.900 0.173 0.000 1.160 71 G CA -0.104 45.117 45.100 0.202 0.000 0.770 71 G HN 0.338 nan 8.290 nan 0.000 0.543 72 L N 0.673 122.028 121.223 0.219 0.000 1.994 72 L HA -0.039 4.279 4.340 -0.036 0.000 0.208 72 L C 0.138 177.044 176.870 0.061 0.000 1.071 72 L CA 1.468 56.395 54.840 0.146 0.000 0.745 72 L CB -0.855 41.335 42.059 0.219 0.000 0.892 72 L HN 0.128 nan 8.230 nan 0.000 0.431 73 P HA -0.166 nan 4.420 nan 0.000 0.214 73 P C 1.497 178.790 177.300 -0.012 0.000 1.163 73 P CA 1.828 64.883 63.100 -0.074 0.000 0.889 73 P CB -0.246 31.371 31.700 -0.139 0.000 0.790 74 G N -0.147 108.672 108.800 0.032 0.000 2.446 74 G HA2 -0.261 3.677 3.960 -0.036 0.000 0.217 74 G HA3 -0.261 3.677 3.960 -0.036 0.000 0.217 74 G C 1.479 176.395 174.900 0.028 0.000 1.168 74 G CA 0.679 45.800 45.100 0.035 0.000 0.771 74 G HN 0.212 nan 8.290 nan 0.000 0.551 75 L N 0.626 121.875 121.223 0.043 0.000 2.017 75 L HA 0.095 4.414 4.340 -0.036 0.000 0.208 75 L C 2.737 179.629 176.870 0.037 0.000 1.073 75 L CA 1.350 56.207 54.840 0.029 0.000 0.745 75 L CB -0.571 41.506 42.059 0.029 0.000 0.894 75 L HN 0.220 nan 8.230 nan 0.000 0.432 76 L N -0.866 120.388 121.223 0.052 0.000 2.083 76 L HA -0.132 4.187 4.340 -0.036 0.000 0.209 76 L C 2.499 179.459 176.870 0.150 0.000 1.083 76 L CA 1.260 56.174 54.840 0.123 0.000 0.752 76 L CB -1.471 40.635 42.059 0.079 0.000 0.899 76 L HN 0.471 nan 8.230 nan 0.000 0.433 77 G N -0.905 107.935 108.800 0.067 0.000 2.404 77 G HA2 -0.212 3.726 3.960 -0.036 0.000 0.215 77 G HA3 -0.212 3.726 3.960 -0.036 0.000 0.215 77 G C 1.741 176.705 174.900 0.106 0.000 1.174 77 G CA 0.820 45.958 45.100 0.065 0.000 0.780 77 G HN 0.319 nan 8.290 nan 0.000 0.537 78 S N -0.137 115.594 115.700 0.051 0.000 2.382 78 S HA -0.085 4.363 4.470 -0.036 0.000 0.228 78 S C 2.243 176.915 174.600 0.120 0.000 1.027 78 S CA 1.103 59.322 58.200 0.031 0.000 0.991 78 S CB -0.180 62.985 63.200 -0.060 0.000 0.823 78 S HN 0.438 nan 8.310 nan 0.000 0.469 79 R N 0.779 121.343 120.500 0.107 0.000 2.096 79 R HA -0.060 4.259 4.340 -0.036 0.000 0.235 79 R C 2.516 178.946 176.300 0.216 0.000 1.127 79 R CA 1.530 57.677 56.100 0.080 0.000 0.968 79 R CB -0.359 29.902 30.300 -0.066 0.000 0.861 79 R HN 0.340 nan 8.270 nan 0.000 0.440 80 S N -0.443 115.469 115.700 0.353 0.000 2.377 80 S HA -0.127 4.322 4.470 -0.036 0.000 0.223 80 S C 1.606 176.338 174.600 0.221 0.000 1.030 80 S CA 0.824 59.218 58.200 0.324 0.000 0.970 80 S CB -0.356 62.956 63.200 0.185 0.000 0.830 80 S HN 0.458 nan 8.310 nan 0.000 0.473 81 F N 2.176 122.162 119.950 0.060 0.000 2.161 81 F HA -0.020 4.507 4.527 0.000 0.000 0.300 81 F C 2.169 177.984 175.800 0.024 0.000 1.089 81 F CA 1.670 59.687 58.000 0.029 0.000 1.282 81 F CB -0.325 38.682 39.000 0.011 0.000 1.010 81 F HN 0.289 nan 8.300 nan 0.000 0.485 82 Q N -0.232 119.764 119.800 0.327 0.000 2.444 82 Q HA 0.177 4.495 4.340 -0.036 0.000 0.206 82 Q C 1.297 177.344 176.000 0.079 0.000 0.948 82 Q CA 0.483 56.406 55.803 0.200 0.000 0.946 82 Q CB 0.029 28.866 28.738 0.166 0.000 1.027 82 Q HN 0.596 nan 8.270 nan 0.000 0.513 83 G N 0.463 109.304 108.800 0.068 0.000 2.137 83 G HA2 -0.236 3.702 3.960 -0.036 0.000 0.237 83 G HA3 -0.236 3.702 3.960 -0.036 0.000 0.237 83 G C 0.283 175.218 174.900 0.059 0.000 1.002 83 G CA -0.255 44.873 45.100 0.046 0.000 0.702 83 G HN 0.492 nan 8.290 nan 0.000 0.515 84 G N -0.630 108.211 108.800 0.068 0.000 2.398 84 G HA2 0.496 4.434 3.960 -0.036 0.000 0.246 84 G HA3 0.496 4.434 3.960 -0.036 0.000 0.246 84 G C 0.568 175.513 174.900 0.075 0.000 1.289 84 G CA 0.346 45.444 45.100 -0.003 0.000 0.869 84 G HN 0.479 nan 8.290 nan 0.000 0.543 85 E N 0.785 121.009 120.200 0.039 0.000 2.572 85 E HA 0.030 4.358 4.350 -0.036 0.000 0.220 85 E C -0.417 176.231 176.600 0.081 0.000 0.945 85 E CA -0.407 56.052 56.400 0.099 0.000 1.070 85 E CB 0.712 30.448 29.700 0.061 0.000 1.090 85 E HN 0.458 nan 8.360 nan 0.000 0.506 86 D N 2.358 122.757 120.400 -0.002 0.000 2.339 86 D HA 0.019 4.637 4.640 -0.036 0.000 0.245 86 D C 0.104 176.395 176.300 -0.016 0.000 1.115 86 D CA 0.180 54.172 54.000 -0.012 0.000 0.917 86 D CB 0.926 41.702 40.800 -0.042 0.000 1.192 86 D HN 0.038 nan 8.370 nan 0.000 0.428 87 E N 1.007 121.217 120.200 0.016 0.000 2.415 87 E HA 0.212 4.540 4.350 -0.036 0.000 0.262 87 E C -1.057 175.511 176.600 -0.052 0.000 1.038 87 E CA -0.244 56.175 56.400 0.031 0.000 0.921 87 E CB 0.634 30.341 29.700 0.012 0.000 0.950 87 E HN 0.312 nan 8.360 nan 0.000 0.438 88 L N 3.193 124.396 121.223 -0.034 0.000 2.410 88 L HA 0.460 4.779 4.340 -0.036 0.000 0.270 88 L C -1.286 175.481 176.870 -0.172 0.000 0.983 88 L CA -0.335 54.423 54.840 -0.137 0.000 0.822 88 L CB 2.307 44.267 42.059 -0.166 0.000 1.285 88 L HN 0.535 nan 8.230 nan 0.000 0.409 89 T N 3.566 117.932 114.554 -0.315 0.000 2.829 89 T HA 0.581 4.909 4.350 -0.036 0.000 0.280 89 T C -0.744 173.588 174.700 -0.613 0.000 0.999 89 T CA -0.423 61.386 62.100 -0.485 0.000 0.983 89 T CB 1.909 70.397 68.868 -0.633 0.000 0.968 89 T HN 0.288 nan 8.240 nan 0.000 0.446 90 V N 3.630 123.187 119.914 -0.595 0.000 2.459 90 V HA 0.496 4.595 4.120 -0.036 0.000 0.295 90 V C -1.255 174.468 176.094 -0.619 0.000 1.029 90 V CA -0.874 61.133 62.300 -0.487 0.000 0.874 90 V CB 0.905 32.576 31.823 -0.253 0.000 0.985 90 V HN 0.796 nan 8.190 nan 0.000 0.438 91 Y N 2.263 122.270 120.300 -0.488 0.000 2.393 91 Y HA 0.868 5.396 4.550 -0.036 0.000 0.341 91 Y C 0.645 176.477 175.900 -0.113 0.000 0.988 91 Y CA -0.471 57.438 58.100 -0.318 0.000 1.078 91 Y CB 2.381 40.583 38.460 -0.430 0.000 1.203 91 Y HN 0.835 nan 8.280 nan 0.000 0.453 92 G N 2.110 110.982 108.800 0.119 0.000 2.506 92 G HA2 0.536 4.474 3.960 -0.036 0.000 0.292 92 G HA3 0.536 4.474 3.960 -0.036 0.000 0.292 92 G C -3.471 171.515 174.900 0.143 0.000 1.425 92 G CA -1.596 43.603 45.100 0.164 0.000 0.788 92 G HN 0.219 nan 8.290 nan 0.000 0.490 93 P HA 0.227 nan 4.420 nan 0.000 0.272 93 P C -0.375 177.019 177.300 0.158 0.000 1.230 93 P CA -0.450 62.812 63.100 0.270 0.000 0.788 93 P CB 0.499 32.372 31.700 0.288 0.000 0.949 94 K N 1.417 121.905 120.400 0.147 0.000 2.530 94 K HA 0.111 4.410 4.320 -0.036 0.000 0.280 94 K C 1.462 178.113 176.600 0.086 0.000 1.004 94 K CA 1.649 57.994 56.287 0.097 0.000 1.071 94 K CB -0.898 31.654 32.500 0.087 0.000 0.876 94 K HN 0.901 nan 8.250 nan 0.000 0.487 95 G N 2.370 111.218 108.800 0.080 0.000 2.253 95 G HA2 -0.264 3.674 3.960 -0.036 0.000 0.209 95 G HA3 -0.264 3.674 3.960 -0.036 0.000 0.209 95 G C 0.817 175.793 174.900 0.126 0.000 0.997 95 G CA 0.092 45.245 45.100 0.088 0.000 0.640 95 G HN 0.532 nan 8.290 nan 0.000 0.496 96 I N 1.334 121.975 120.570 0.119 0.000 2.394 96 I HA 0.203 4.352 4.170 -0.036 0.000 0.251 96 I C 2.411 178.611 176.117 0.139 0.000 1.136 96 I CA 2.613 64.008 61.300 0.158 0.000 1.425 96 I CB -0.206 37.859 38.000 0.108 0.000 1.079 96 I HN 0.251 nan 8.210 nan 0.000 0.425 97 K N 0.901 121.346 120.400 0.074 0.000 1.985 97 K HA -0.099 4.199 4.320 -0.036 0.000 0.210 97 K C 2.158 178.787 176.600 0.048 0.000 1.047 97 K CA 1.835 58.142 56.287 0.032 0.000 0.932 97 K CB -0.637 31.871 32.500 0.012 0.000 0.716 97 K HN 0.353 nan 8.250 nan 0.000 0.439 98 A N 0.279 123.144 122.820 0.076 0.000 1.883 98 A HA -0.178 4.120 4.320 -0.036 0.000 0.217 98 A C 2.166 179.824 177.584 0.123 0.000 1.186 98 A CA 1.764 53.849 52.037 0.081 0.000 0.624 98 A CB -1.024 18.031 19.000 0.091 0.000 0.822 98 A HN 0.517 nan 8.150 nan 0.000 0.444 99 F N 0.759 120.725 119.950 0.027 0.000 2.069 99 F HA -0.197 4.310 4.527 -0.034 0.000 0.298 99 F C 1.972 177.788 175.800 0.028 0.000 1.113 99 F CA 1.751 59.777 58.000 0.043 0.000 1.214 99 F CB -0.448 38.593 39.000 0.067 0.000 0.978 99 F HN 0.206 nan 8.300 nan 0.000 0.474 100 I N 0.188 120.661 120.570 -0.162 0.000 2.163 100 I HA -0.253 3.896 4.170 -0.036 0.000 0.240 100 I C 2.368 178.362 176.117 -0.205 0.000 1.081 100 I CA 1.631 62.760 61.300 -0.284 0.000 1.353 100 I CB -0.661 37.265 38.000 -0.123 0.000 1.054 100 I HN 0.163 nan 8.210 nan 0.000 0.407 101 E N 0.357 120.491 120.200 -0.111 0.000 2.118 101 E HA -0.191 4.138 4.350 -0.036 0.000 0.195 101 E C 2.138 178.681 176.600 -0.094 0.000 0.992 101 E CA 1.857 58.202 56.400 -0.092 0.000 0.804 101 E CB -0.225 29.443 29.700 -0.054 0.000 0.741 101 E HN 0.486 nan 8.360 nan 0.000 0.458 102 T N 0.604 115.109 114.554 -0.081 0.000 2.821 102 T HA -0.088 4.240 4.350 -0.036 0.000 0.267 102 T C 2.168 176.803 174.700 -0.108 0.000 1.046 102 T CA 1.131 63.191 62.100 -0.065 0.000 1.139 102 T CB -0.094 68.765 68.868 -0.015 0.000 0.871 102 T HN 0.036 nan 8.240 nan 0.000 0.454 103 S N 1.508 117.094 115.700 -0.191 0.000 2.348 103 S HA 0.036 4.484 4.470 -0.036 0.000 0.221 103 S C 2.052 176.550 174.600 -0.171 0.000 1.033 103 S CA 0.939 59.009 58.200 -0.217 0.000 1.010 103 S CB -0.484 62.480 63.200 -0.394 0.000 0.891 103 S HN 0.365 nan 8.310 nan 0.000 0.442 104 L N 1.048 122.164 121.223 -0.179 0.000 2.083 104 L HA -0.115 4.203 4.340 -0.036 0.000 0.209 104 L C 2.750 179.528 176.870 -0.154 0.000 1.083 104 L CA 1.095 55.838 54.840 -0.161 0.000 0.752 104 L CB -0.735 41.228 42.059 -0.160 0.000 0.899 104 L HN 0.317 nan 8.230 nan 0.000 0.433 105 A N 0.382 123.127 122.820 -0.125 0.000 1.855 105 A HA -0.149 4.149 4.320 -0.036 0.000 0.215 105 A C 2.308 179.838 177.584 -0.091 0.000 1.191 105 A CA 1.792 53.768 52.037 -0.101 0.000 0.613 105 A CB -0.904 18.055 19.000 -0.068 0.000 0.829 105 A HN 0.294 nan 8.150 nan 0.000 0.442 106 V N -1.618 118.249 119.914 -0.079 0.000 2.759 106 V HA -0.105 3.993 4.120 -0.036 0.000 0.256 106 V C 2.004 178.056 176.094 -0.069 0.000 1.080 106 V CA 2.286 64.549 62.300 -0.062 0.000 1.101 106 V CB -1.727 30.067 31.823 -0.048 0.000 0.698 106 V HN 0.683 nan 8.190 nan 0.000 0.477 107 T N -3.518 110.981 114.554 -0.092 0.000 3.144 107 T HA 0.196 4.524 4.350 -0.036 0.000 0.249 107 T C 0.767 175.396 174.700 -0.118 0.000 1.089 107 T CA -0.072 61.975 62.100 -0.088 0.000 0.989 107 T CB -0.276 68.540 68.868 -0.087 0.000 0.992 107 T HN 0.432 nan 8.240 nan 0.000 0.540 108 K N 1.255 121.562 120.400 -0.154 0.000 3.035 108 K HA -0.116 4.182 4.320 -0.036 0.000 0.262 108 K C -0.323 176.002 176.600 -0.458 0.000 1.024 108 K CA 0.655 56.795 56.287 -0.245 0.000 0.748 108 K CB -2.892 29.539 32.500 -0.115 0.000 1.247 108 K HN 0.572 nan 8.250 nan 0.000 0.482 109 T N 1.970 116.285 114.554 -0.399 0.000 2.794 109 T HA 0.219 4.547 4.350 -0.036 0.000 0.296 109 T C 0.198 174.594 174.700 -0.507 0.000 0.949 109 T CA -0.291 61.593 62.100 -0.361 0.000 1.101 109 T CB 0.566 69.319 68.868 -0.191 0.000 0.905 109 T HN 0.101 nan 8.240 nan 0.000 0.516 110 H N 3.683 122.712 119.070 -0.069 0.000 2.718 110 H HA 0.265 4.797 4.556 -0.041 0.000 0.295 110 H C -0.357 174.895 175.328 -0.128 0.000 1.051 110 H CA -0.965 55.027 56.048 -0.094 0.000 1.260 110 H CB 0.648 30.367 29.762 -0.070 0.000 1.403 110 H HN 0.258 nan 8.280 nan 0.000 0.488 111 L N 2.813 123.955 121.223 -0.135 0.000 2.490 111 L HA -0.043 4.275 4.340 -0.036 0.000 0.274 111 L C 1.847 178.566 176.870 -0.252 0.000 1.201 111 L CA 0.514 55.158 54.840 -0.327 0.000 0.869 111 L CB 0.515 42.175 42.059 -0.665 0.000 1.123 111 L HN 0.650 nan 8.230 nan 0.000 0.484 112 T N -0.101 114.358 114.554 -0.160 0.000 3.194 112 T HA 0.121 4.449 4.350 -0.036 0.000 0.251 112 T C -0.007 174.732 174.700 0.064 0.000 1.132 112 T CA 0.139 62.236 62.100 -0.006 0.000 1.028 112 T CB -0.627 68.293 68.868 0.086 0.000 0.976 112 T HN 0.441 nan 8.240 nan 0.000 0.535 113 Y N -2.044 118.249 120.300 -0.012 0.000 2.615 113 Y HA 0.791 5.317 4.550 -0.040 0.000 0.341 113 Y C -3.399 172.483 175.900 -0.030 0.000 1.089 113 Y CA -3.735 54.352 58.100 -0.021 0.000 1.049 113 Y CB 0.125 38.570 38.460 -0.024 0.000 1.296 113 Y HN -0.251 nan 8.280 nan 0.000 0.470 114 P HA 0.277 nan 4.420 nan 0.000 0.276 114 P C -1.386 175.970 177.300 0.092 0.000 1.230 114 P CA -0.075 63.048 63.100 0.038 0.000 0.776 114 P CB 1.062 32.787 31.700 0.042 0.000 0.888 115 L N 3.011 124.219 121.223 -0.026 0.000 2.372 115 L HA 0.731 5.049 4.340 -0.036 0.000 0.274 115 L C -0.917 175.905 176.870 -0.080 0.000 0.988 115 L CA -0.723 54.106 54.840 -0.020 0.000 0.833 115 L CB 1.085 43.096 42.059 -0.080 0.000 1.236 115 L HN 0.406 nan 8.230 nan 0.000 0.410 116 A N 6.316 129.064 122.820 -0.120 0.000 2.317 116 A HA 0.850 5.149 4.320 -0.036 0.000 0.327 116 A C -0.799 176.631 177.584 -0.257 0.000 1.178 116 A CA -0.469 51.464 52.037 -0.175 0.000 0.817 116 A CB 0.618 19.504 19.000 -0.191 0.000 1.189 116 A HN 0.685 nan 8.150 nan 0.000 0.489 117 I N 2.098 122.531 120.570 -0.228 0.000 2.466 117 I HA 0.305 4.454 4.170 -0.036 0.000 0.289 117 I C -0.695 175.276 176.117 -0.243 0.000 1.026 117 I CA -0.494 60.657 61.300 -0.248 0.000 1.078 117 I CB 2.021 39.933 38.000 -0.147 0.000 1.249 117 I HN 0.581 nan 8.210 nan 0.000 0.429 118 Q N 6.029 125.635 119.800 -0.324 0.000 2.327 118 Q HA 0.370 4.689 4.340 -0.036 0.000 0.270 118 Q C -0.999 174.944 176.000 -0.095 0.000 1.022 118 Q CA -0.524 55.153 55.803 -0.211 0.000 0.773 118 Q CB 2.548 31.123 28.738 -0.271 0.000 1.251 118 Q HN 0.576 nan 8.270 nan 0.000 0.457 119 E N 3.590 123.765 120.200 -0.042 0.000 2.052 119 E HA 0.202 4.530 4.350 -0.036 0.000 0.283 119 E C 0.412 177.008 176.600 -0.007 0.000 1.071 119 E CA -0.228 56.172 56.400 -0.001 0.000 0.851 119 E CB 0.635 30.346 29.700 0.018 0.000 1.066 119 E HN 0.525 nan 8.360 nan 0.000 0.396 120 I N -0.237 120.311 120.570 -0.037 0.000 2.945 120 I HA 0.294 4.443 4.170 -0.036 0.000 0.292 120 I C 0.048 176.025 176.117 -0.235 0.000 1.093 120 I CA -0.327 60.894 61.300 -0.131 0.000 1.336 120 I CB 0.774 38.652 38.000 -0.203 0.000 1.435 120 I HN 0.312 nan 8.210 nan 0.000 0.593 121 E N 1.773 121.848 120.200 -0.209 0.000 2.393 121 E HA 0.229 4.557 4.350 -0.036 0.000 0.273 121 E C -1.380 175.158 176.600 -0.104 0.000 0.918 121 E CA -0.907 55.442 56.400 -0.085 0.000 0.773 121 E CB 2.036 31.750 29.700 0.023 0.000 1.275 121 E HN 0.689 nan 8.360 nan 0.000 0.451 122 E N 0.592 120.847 120.200 0.093 0.000 2.529 122 E HA 0.217 4.545 4.350 -0.036 0.000 0.259 122 E C 0.045 176.669 176.600 0.039 0.000 0.966 122 E CA 0.904 57.365 56.400 0.102 0.000 0.937 122 E CB 0.225 30.019 29.700 0.157 0.000 0.923 122 E HN 0.693 nan 8.360 nan 0.000 0.468 123 G N 3.176 111.994 108.800 0.029 0.000 2.302 123 G HA2 -0.078 3.860 3.960 -0.036 0.000 0.276 123 G HA3 -0.078 3.860 3.960 -0.036 0.000 0.276 123 G C -0.829 174.098 174.900 0.044 0.000 1.316 123 G CA -0.591 44.529 45.100 0.033 0.000 0.988 123 G HN 0.573 nan 8.290 nan 0.000 0.479 124 I N 1.921 122.519 120.570 0.048 0.000 2.436 124 I HA 0.242 4.390 4.170 -0.036 0.000 0.289 124 I C 1.801 177.970 176.117 0.087 0.000 1.083 124 I CA -0.046 61.292 61.300 0.063 0.000 1.372 124 I CB 1.298 39.321 38.000 0.039 0.000 1.408 124 I HN 0.632 nan 8.210 nan 0.000 0.516 125 V N 4.403 124.397 119.914 0.134 0.000 3.590 125 V HA 0.301 4.399 4.120 -0.036 0.000 0.265 125 V C 0.044 176.317 176.094 0.297 0.000 1.239 125 V CA 0.302 62.720 62.300 0.198 0.000 1.117 125 V CB -0.120 31.839 31.823 0.226 0.000 0.818 125 V HN 0.587 nan 8.190 nan 0.000 0.451 126 F N 0.418 120.411 119.950 0.071 0.000 2.672 126 F HA 0.721 5.228 4.527 -0.035 0.000 0.311 126 F C -1.235 174.631 175.800 0.111 0.000 1.113 126 F CA -0.801 57.248 58.000 0.081 0.000 0.996 126 F CB 1.564 40.545 39.000 -0.032 0.000 1.286 126 F HN 0.176 nan 8.300 nan 0.000 0.441 127 E N 4.261 123.742 120.200 -1.198 0.000 2.381 127 E HA 0.429 4.757 4.350 -0.036 0.000 0.286 127 E C -2.262 173.876 176.600 -0.770 0.000 0.960 127 E CA -0.588 55.339 56.400 -0.789 0.000 0.793 127 E CB 2.041 31.579 29.700 -0.270 0.000 1.225 127 E HN 0.711 nan 8.360 nan 0.000 0.420 128 D N 1.842 122.004 120.400 -0.397 0.000 2.867 128 D HA 0.215 4.834 4.640 -0.036 0.000 0.308 128 D C -0.014 176.287 176.300 0.002 0.000 1.202 128 D CA -0.401 53.532 54.000 -0.111 0.000 1.035 128 D CB 0.168 41.026 40.800 0.098 0.000 1.427 128 D HN 0.259 nan 8.370 nan 0.000 0.570 129 D N -0.910 119.520 120.400 0.050 0.000 2.378 129 D HA -0.052 4.566 4.640 -0.036 0.000 0.227 129 D C 1.054 177.371 176.300 0.028 0.000 1.012 129 D CA 0.777 54.797 54.000 0.033 0.000 0.905 129 D CB 0.389 41.210 40.800 0.035 0.000 0.895 129 D HN 0.478 nan 8.370 nan 0.000 0.532 130 Q N -1.382 118.470 119.800 0.087 0.000 2.431 130 Q HA 0.104 4.422 4.340 -0.036 0.000 0.244 130 Q C -0.338 175.546 176.000 -0.194 0.000 0.880 130 Q CA 0.218 56.011 55.803 -0.017 0.000 0.954 130 Q CB 0.767 29.585 28.738 0.135 0.000 1.105 130 Q HN 0.015 nan 8.270 nan 0.000 0.558 131 F N -0.039 120.012 119.950 0.168 0.000 2.613 131 F HA 0.543 5.048 4.527 -0.035 0.000 0.314 131 F C -0.810 175.084 175.800 0.156 0.000 1.075 131 F CA -0.993 57.139 58.000 0.220 0.000 0.945 131 F CB 2.142 41.416 39.000 0.457 0.000 1.310 131 F HN -0.099 nan 8.300 nan 0.000 0.467 132 I N 2.466 123.262 120.570 0.377 0.000 2.548 132 I HA 0.573 4.722 4.170 -0.036 0.000 0.287 132 I C -1.869 174.406 176.117 0.264 0.000 1.103 132 I CA -0.620 60.806 61.300 0.209 0.000 1.049 132 I CB 1.327 39.382 38.000 0.091 0.000 1.232 132 I HN 0.285 nan 8.210 nan 0.000 0.429 133 V N 5.897 125.966 119.914 0.259 0.000 2.398 133 V HA 0.536 4.635 4.120 -0.036 0.000 0.286 133 V C 0.227 176.420 176.094 0.165 0.000 1.026 133 V CA -0.382 62.042 62.300 0.207 0.000 0.868 133 V CB 1.685 33.581 31.823 0.121 0.000 0.982 133 V HN 0.806 nan 8.190 nan 0.000 0.443 134 T N 1.861 116.510 114.554 0.159 0.000 2.856 134 T HA 0.875 5.203 4.350 -0.036 0.000 0.283 134 T C -0.368 174.427 174.700 0.159 0.000 1.008 134 T CA -0.599 61.580 62.100 0.132 0.000 0.997 134 T CB 1.999 70.920 68.868 0.088 0.000 0.992 134 T HN 0.986 nan 8.240 nan 0.000 0.454 135 A N 2.174 125.051 122.820 0.095 0.000 2.350 135 A HA 0.816 5.115 4.320 -0.036 0.000 0.324 135 A C -0.749 176.856 177.584 0.034 0.000 1.118 135 A CA -0.795 51.228 52.037 -0.024 0.000 0.783 135 A CB 1.499 20.376 19.000 -0.204 0.000 1.236 135 A HN 0.888 nan 8.150 nan 0.000 0.457 136 V N 1.363 121.324 119.914 0.079 0.000 2.760 136 V HA 0.348 4.447 4.120 -0.036 0.000 0.309 136 V C 0.112 176.276 176.094 0.118 0.000 1.077 136 V CA -0.628 61.737 62.300 0.109 0.000 0.910 136 V CB 2.413 34.253 31.823 0.028 0.000 1.008 136 V HN 0.915 nan 8.190 nan 0.000 0.424 137 S N 2.822 118.549 115.700 0.045 0.000 2.443 137 S HA 0.122 4.570 4.470 -0.036 0.000 0.284 137 S C 1.159 175.654 174.600 -0.176 0.000 1.206 137 S CA -0.278 57.799 58.200 -0.205 0.000 1.074 137 S CB 0.975 64.052 63.200 -0.204 0.000 0.963 137 S HN 0.725 nan 8.310 nan 0.000 0.501 138 V N 2.248 122.047 119.914 -0.192 0.000 2.273 138 V HA 0.112 4.210 4.120 -0.036 0.000 0.242 138 V C 0.767 176.789 176.094 -0.120 0.000 1.035 138 V CA 0.755 62.979 62.300 -0.126 0.000 1.013 138 V CB -0.510 31.264 31.823 -0.081 0.000 0.652 138 V HN 0.632 nan 8.190 nan 0.000 0.452 139 I N 1.137 121.641 120.570 -0.110 0.000 2.315 139 I HA 0.332 4.481 4.170 -0.036 0.000 0.291 139 I C 1.547 177.660 176.117 -0.007 0.000 1.006 139 I CA -0.640 60.663 61.300 0.004 0.000 1.265 139 I CB 0.294 38.307 38.000 0.022 0.000 1.387 139 I HN 0.301 nan 8.210 nan 0.000 0.475 140 H N 5.175 124.204 119.070 -0.067 0.000 2.280 140 H HA -0.230 4.305 4.556 -0.036 0.000 0.284 140 H C 1.690 176.971 175.328 -0.078 0.000 1.108 140 H CA 2.239 58.250 56.048 -0.062 0.000 1.163 140 H CB -0.552 29.188 29.762 -0.038 0.000 1.358 140 H HN 0.776 nan 8.280 nan 0.000 0.505 141 G N 0.095 108.944 108.800 0.081 0.000 3.949 141 G HA2 0.393 4.331 3.960 -0.036 0.000 0.295 141 G HA3 0.393 4.331 3.960 -0.036 0.000 0.295 141 G C -0.752 174.120 174.900 -0.047 0.000 1.286 141 G CA 0.015 45.116 45.100 0.001 0.000 1.171 141 G HN 0.288 nan 8.290 nan 0.000 0.586 142 V N -0.174 119.675 119.914 -0.109 0.000 2.628 142 V HA 0.495 4.593 4.120 -0.036 0.000 0.306 142 V C -0.062 175.834 176.094 -0.330 0.000 1.045 142 V CA -0.836 61.355 62.300 -0.181 0.000 0.905 142 V CB 2.262 33.967 31.823 -0.196 0.000 0.997 142 V HN 0.272 nan 8.190 nan 0.000 0.436 143 E N 4.208 124.210 120.200 -0.331 0.000 2.351 143 E HA 0.480 4.808 4.350 -0.036 0.000 0.236 143 E C -0.042 176.160 176.600 -0.663 0.000 1.341 143 E CA 0.269 56.434 56.400 -0.393 0.000 1.579 143 E CB -0.168 29.446 29.700 -0.144 0.000 1.393 143 E HN 0.799 nan 8.360 nan 0.000 0.438 144 A N 0.348 122.639 122.820 -0.883 0.000 2.354 144 A HA 0.769 5.067 4.320 -0.036 0.000 0.321 144 A C -1.052 176.019 177.584 -0.855 0.000 1.125 144 A CA -0.590 50.920 52.037 -0.880 0.000 0.799 144 A CB 0.736 19.179 19.000 -0.927 0.000 1.293 144 A HN 0.214 nan 8.150 nan 0.000 0.452 145 F N -0.179 119.598 119.950 -0.288 0.000 2.565 145 F HA 0.617 5.122 4.527 -0.036 0.000 0.313 145 F C 0.774 176.356 175.800 -0.363 0.000 1.091 145 F CA -0.354 57.445 58.000 -0.335 0.000 0.915 145 F CB 2.551 41.281 39.000 -0.451 0.000 1.208 145 F HN 0.766 nan 8.300 nan 0.000 0.453 146 G N 0.885 109.621 108.800 -0.106 0.000 2.410 146 G HA2 0.575 4.514 3.960 -0.036 0.000 0.330 146 G HA3 0.575 4.514 3.960 -0.036 0.000 0.330 146 G C -2.141 172.675 174.900 -0.140 0.000 1.142 146 G CA -0.378 44.693 45.100 -0.049 0.000 0.902 146 G HN 0.448 nan 8.290 nan 0.000 0.491 147 Y N -0.565 119.848 120.300 0.188 0.000 2.462 147 Y HA 0.596 5.125 4.550 -0.035 0.000 0.346 147 Y C 0.388 176.344 175.900 0.092 0.000 0.976 147 Y CA -0.951 57.238 58.100 0.149 0.000 1.044 147 Y CB 2.583 41.163 38.460 0.199 0.000 1.230 147 Y HN 0.546 nan 8.280 nan 0.000 0.455 148 R N 2.116 122.754 120.500 0.230 0.000 2.409 148 R HA 0.687 5.006 4.340 -0.036 0.000 0.313 148 R C -2.114 174.267 176.300 0.136 0.000 0.953 148 R CA -0.554 55.616 56.100 0.117 0.000 0.849 148 R CB 0.992 31.335 30.300 0.072 0.000 1.171 148 R HN 0.586 nan 8.270 nan 0.000 0.458 149 V N 4.879 124.864 119.914 0.118 0.000 2.368 149 V HA 0.167 4.265 4.120 -0.036 0.000 0.266 149 V C -0.250 175.975 176.094 0.218 0.000 1.045 149 V CA -0.319 62.107 62.300 0.210 0.000 0.899 149 V CB 1.130 33.081 31.823 0.214 0.000 1.006 149 V HN 0.690 nan 8.190 nan 0.000 0.470 150 Q N 4.023 123.985 119.800 0.270 0.000 2.348 150 Q HA 0.318 4.636 4.340 -0.036 0.000 0.265 150 Q C -0.278 175.838 176.000 0.194 0.000 0.998 150 Q CA -0.213 55.699 55.803 0.182 0.000 0.831 150 Q CB 1.338 30.139 28.738 0.106 0.000 1.251 150 Q HN 0.801 nan 8.270 nan 0.000 0.456 151 E N 3.470 123.694 120.200 0.039 0.000 2.289 151 E HA 0.149 4.478 4.350 -0.036 0.000 0.278 151 E C -0.724 175.722 176.600 -0.257 0.000 1.032 151 E CA -0.293 55.863 56.400 -0.407 0.000 0.854 151 E CB 0.672 30.139 29.700 -0.389 0.000 1.046 151 E HN 0.481 nan 8.360 nan 0.000 0.409 152 K N 3.160 123.381 120.400 -0.298 0.000 2.202 152 K HA 0.109 4.407 4.320 -0.036 0.000 0.264 152 K C -0.538 175.972 176.600 -0.150 0.000 1.010 152 K CA -0.749 55.445 56.287 -0.155 0.000 0.940 152 K CB 0.498 32.930 32.500 -0.114 0.000 0.983 152 K HN 0.513 nan 8.250 nan 0.000 0.475 153 D N 1.398 121.743 120.400 -0.092 0.000 2.525 153 D HA -0.014 4.604 4.640 -0.036 0.000 0.235 153 D C -0.408 175.844 176.300 -0.079 0.000 1.137 153 D CA 0.179 54.133 54.000 -0.076 0.000 0.868 153 D CB 0.538 41.308 40.800 -0.050 0.000 1.180 153 D HN 0.015 nan 8.370 nan 0.000 0.465 154 V N 4.701 124.569 119.914 -0.076 0.000 2.432 154 V HA 0.232 4.330 4.120 -0.036 0.000 0.275 154 V C -1.976 174.095 176.094 -0.039 0.000 1.043 154 V CA -1.704 60.558 62.300 -0.064 0.000 0.925 154 V CB 1.284 33.068 31.823 -0.066 0.000 0.985 154 V HN 0.410 nan 8.190 nan 0.000 0.466 155 P HA 0.090 nan 4.420 nan 0.000 0.266 155 P C 0.478 177.770 177.300 -0.013 0.000 1.195 155 P CA 0.329 63.419 63.100 -0.017 0.000 0.768 155 P CB 0.407 32.102 31.700 -0.009 0.000 0.838 156 G N 2.610 111.403 108.800 -0.012 0.000 2.321 156 G HA2 0.228 4.166 3.960 -0.036 0.000 0.237 156 G HA3 0.228 4.166 3.960 -0.036 0.000 0.237 156 G C 0.170 175.069 174.900 -0.001 0.000 1.282 156 G CA -0.238 44.857 45.100 -0.009 0.000 0.886 156 G HN 0.566 nan 8.290 nan 0.000 0.528 157 S N 1.808 117.509 115.700 0.001 0.000 2.585 157 S HA 0.301 4.750 4.470 -0.036 0.000 0.273 157 S C 0.201 174.808 174.600 0.012 0.000 1.339 157 S CA -0.870 57.336 58.200 0.009 0.000 1.028 157 S CB 1.481 64.687 63.200 0.012 0.000 0.906 157 S HN 0.682 nan 8.310 nan 0.000 0.528 158 L N 1.485 122.716 121.223 0.012 0.000 2.416 158 L HA 0.292 4.610 4.340 -0.036 0.000 0.272 158 L C 0.280 177.152 176.870 0.003 0.000 1.161 158 L CA 0.374 55.213 54.840 -0.002 0.000 0.845 158 L CB 0.280 42.320 42.059 -0.032 0.000 1.119 158 L HN 0.716 nan 8.230 nan 0.000 0.464 159 K N 5.422 125.833 120.400 0.020 0.000 2.307 159 K HA 0.230 4.529 4.320 -0.036 0.000 0.240 159 K C 1.077 177.670 176.600 -0.012 0.000 1.214 159 K CA 0.362 56.672 56.287 0.038 0.000 1.149 159 K CB 0.207 32.770 32.500 0.104 0.000 1.668 159 K HN 0.820 nan 8.250 nan 0.000 0.314 160 A N 1.833 124.641 122.820 -0.020 0.000 1.972 160 A HA -0.189 4.110 4.320 -0.036 0.000 0.219 160 A C 1.511 179.111 177.584 0.027 0.000 1.169 160 A CA 1.430 53.459 52.037 -0.015 0.000 0.635 160 A CB -0.045 19.027 19.000 0.121 0.000 0.810 160 A HN 0.486 nan 8.150 nan 0.000 0.446 161 D N -0.172 120.249 120.400 0.034 0.000 2.117 161 D HA -0.101 4.518 4.640 -0.036 0.000 0.197 161 D C 2.092 178.404 176.300 0.019 0.000 0.987 161 D CA 1.423 55.444 54.000 0.035 0.000 0.829 161 D CB -0.431 40.389 40.800 0.033 0.000 0.961 161 D HN 0.224 nan 8.370 nan 0.000 0.460 162 V N 1.312 121.238 119.914 0.020 0.000 2.332 162 V HA -0.231 3.868 4.120 -0.036 0.000 0.248 162 V C 2.674 178.728 176.094 -0.066 0.000 1.055 162 V CA 1.183 63.498 62.300 0.026 0.000 1.038 162 V CB -0.500 31.397 31.823 0.124 0.000 0.651 162 V HN 0.192 nan 8.190 nan 0.000 0.450 163 L N -0.536 120.589 121.223 -0.163 0.000 2.017 163 L HA -0.213 4.105 4.340 -0.036 0.000 0.208 163 L C 2.599 179.419 176.870 -0.083 0.000 1.073 163 L CA 1.818 56.496 54.840 -0.270 0.000 0.745 163 L CB -0.666 41.142 42.059 -0.419 0.000 0.894 163 L HN 0.280 nan 8.230 nan 0.000 0.432 164 K N -0.007 120.402 120.400 0.015 0.000 2.057 164 K HA -0.112 4.187 4.320 -0.036 0.000 0.207 164 K C 0.897 177.505 176.600 0.012 0.000 1.049 164 K CA 0.837 57.153 56.287 0.049 0.000 0.931 164 K CB -0.119 32.421 32.500 0.067 0.000 0.714 164 K HN 0.319 nan 8.250 nan 0.000 0.440 168 I N 1.655 122.229 120.570 0.007 0.000 2.460 168 I HA 0.403 4.551 4.170 -0.036 0.000 0.277 168 I C -2.231 173.975 176.117 0.148 0.000 1.057 168 I CA -1.763 59.566 61.300 0.048 0.000 1.179 168 I CB 1.249 39.244 38.000 -0.008 0.000 1.329 168 I HN -0.111 nan 8.210 nan 0.000 0.478 169 P HA 0.186 nan 4.420 nan 0.000 0.269 169 P C -2.407 174.764 177.300 -0.215 0.000 1.209 169 P CA -1.029 62.058 63.100 -0.022 0.000 0.776 169 P CB -0.152 31.520 31.700 -0.047 0.000 0.876 170 P HA 0.309 nan 4.420 nan 0.000 0.267 170 P C 0.286 177.209 177.300 -0.628 0.000 1.200 170 P CA 0.751 63.158 63.100 -1.156 0.000 0.772 170 P CB 0.288 31.592 31.700 -0.660 0.000 0.855 171 G N 1.791 110.230 108.800 -0.601 0.000 2.333 171 G HA2 0.129 4.068 3.960 -0.036 0.000 0.288 171 G HA3 0.129 4.068 3.960 -0.036 0.000 0.288 171 G C -2.596 172.255 174.900 -0.083 0.000 1.286 171 G CA -0.657 44.308 45.100 -0.225 0.000 0.865 171 G HN 0.128 nan 8.290 nan 0.000 0.506 172 P HA -0.080 nan 4.420 nan 0.000 0.216 172 P C 2.076 179.420 177.300 0.073 0.000 1.153 172 P CA 1.574 64.689 63.100 0.025 0.000 0.858 172 P CB 0.118 31.826 31.700 0.013 0.000 0.789 173 V N -1.600 118.369 119.914 0.091 0.000 2.469 173 V HA -0.281 3.817 4.120 -0.036 0.000 0.251 173 V C 1.915 178.124 176.094 0.192 0.000 1.064 173 V CA 1.810 64.183 62.300 0.121 0.000 1.066 173 V CB -1.228 30.663 31.823 0.113 0.000 0.667 173 V HN 0.022 nan 8.190 nan 0.000 0.461 174 Y N 0.240 120.530 120.300 -0.017 0.000 2.224 174 Y HA -0.213 4.315 4.550 -0.036 0.000 0.289 174 Y C 2.602 178.502 175.900 0.001 0.000 1.146 174 Y CA 1.895 59.987 58.100 -0.013 0.000 1.182 174 Y CB -0.712 37.740 38.460 -0.014 0.000 0.983 174 Y HN 0.345 nan 8.280 nan 0.000 0.524 175 Q N 0.193 120.091 119.800 0.164 0.000 2.079 175 Q HA -0.135 4.184 4.340 -0.036 0.000 0.200 175 Q C 2.119 178.156 176.000 0.062 0.000 0.974 175 Q CA 1.589 57.447 55.803 0.093 0.000 0.840 175 Q CB -0.206 28.574 28.738 0.070 0.000 0.898 175 Q HN 0.387 nan 8.270 nan 0.000 0.430 176 K N -0.143 120.293 120.400 0.059 0.000 2.057 176 K HA -0.053 4.246 4.320 -0.036 0.000 0.206 176 K C 2.074 178.694 176.600 0.034 0.000 1.050 176 K CA 1.120 57.431 56.287 0.042 0.000 0.935 176 K CB -0.197 32.327 32.500 0.039 0.000 0.715 176 K HN 0.180 nan 8.250 nan 0.000 0.439 177 I N 1.396 121.982 120.570 0.026 0.000 2.208 177 I HA -0.296 3.852 4.170 -0.036 0.000 0.245 177 I C 2.453 178.581 176.117 0.018 0.000 1.097 177 I CA 1.144 62.451 61.300 0.011 0.000 1.363 177 I CB -0.186 37.775 38.000 -0.065 0.000 1.051 177 I HN 0.086 nan 8.210 nan 0.000 0.413 178 K N 1.742 122.150 120.400 0.013 0.000 2.152 178 K HA -0.182 4.116 4.320 -0.036 0.000 0.206 178 K C 1.742 178.355 176.600 0.022 0.000 1.048 178 K CA 1.601 57.899 56.287 0.018 0.000 0.933 178 K CB -0.068 32.451 32.500 0.032 0.000 0.721 178 K HN 0.187 nan 8.250 nan 0.000 0.447 179 K N -1.120 119.295 120.400 0.025 0.000 2.487 179 K HA 0.112 4.410 4.320 -0.036 0.000 0.192 179 K C 0.623 177.234 176.600 0.018 0.000 1.027 179 K CA 0.546 56.846 56.287 0.021 0.000 1.054 179 K CB 0.253 32.766 32.500 0.022 0.000 0.824 179 K HN 0.427 nan 8.250 nan 0.000 0.510 180 G N 1.962 110.775 108.800 0.022 0.000 2.136 180 G HA2 -0.275 3.663 3.960 -0.036 0.000 0.242 180 G HA3 -0.275 3.663 3.960 -0.036 0.000 0.242 180 G C -0.370 174.544 174.900 0.024 0.000 0.989 180 G CA -0.063 45.050 45.100 0.021 0.000 0.682 180 G HN 0.389 nan 8.290 nan 0.000 0.522 181 E N 0.296 120.512 120.200 0.028 0.000 2.374 181 E HA 0.455 4.783 4.350 -0.036 0.000 0.260 181 E C 0.225 176.845 176.600 0.034 0.000 1.101 181 E CA 0.035 56.451 56.400 0.027 0.000 0.907 181 E CB 0.621 30.337 29.700 0.026 0.000 1.014 181 E HN 0.112 nan 8.360 nan 0.000 0.427 182 T N 1.506 116.078 114.554 0.030 0.000 2.845 182 T HA 0.339 4.667 4.350 -0.036 0.000 0.288 182 T C -0.442 174.277 174.700 0.032 0.000 0.980 182 T CA -0.497 61.624 62.100 0.035 0.000 1.071 182 T CB 0.735 69.619 68.868 0.027 0.000 0.941 182 T HN 0.089 nan 8.240 nan 0.000 0.487 183 V N 2.852 122.787 119.914 0.035 0.000 2.914 183 V HA 0.498 4.597 4.120 -0.036 0.000 0.314 183 V C 0.112 176.220 176.094 0.023 0.000 1.084 183 V CA -0.916 61.400 62.300 0.027 0.000 0.963 183 V CB 2.501 34.339 31.823 0.024 0.000 1.025 183 V HN 0.894 nan 8.190 nan 0.000 0.432 184 T N 5.032 119.597 114.554 0.018 0.000 2.770 184 T HA 0.556 4.884 4.350 -0.036 0.000 0.297 184 T C -0.102 174.605 174.700 0.012 0.000 0.997 184 T CA -0.199 61.910 62.100 0.015 0.000 0.949 184 T CB 0.248 69.124 68.868 0.014 0.000 0.941 184 T HN 0.326 nan 8.240 nan 0.000 0.457 185 L N 2.315 123.543 121.223 0.008 0.000 2.466 185 L HA 0.289 4.608 4.340 -0.036 0.000 0.257 185 L C 2.183 179.057 176.870 0.006 0.000 1.189 185 L CA -0.456 54.387 54.840 0.005 0.000 0.813 185 L CB 0.431 42.488 42.059 -0.004 0.000 1.118 185 L HN 0.687 nan 8.230 nan 0.000 0.471 186 E N 1.016 121.219 120.200 0.005 0.000 2.130 186 E HA -0.266 4.062 4.350 -0.036 0.000 0.196 186 E C 0.988 177.590 176.600 0.003 0.000 0.998 186 E CA 1.788 58.191 56.400 0.004 0.000 0.806 186 E CB 0.129 29.831 29.700 0.002 0.000 0.738 186 E HN 0.820 nan 8.360 nan 0.000 0.459 187 D N -1.672 118.729 120.400 0.002 0.000 2.328 187 D HA 0.022 4.641 4.640 -0.036 0.000 0.226 187 D C 1.226 177.528 176.300 0.005 0.000 1.066 187 D CA 0.877 54.879 54.000 0.003 0.000 0.861 187 D CB 0.444 41.245 40.800 0.002 0.000 0.912 187 D HN 0.352 nan 8.370 nan 0.000 0.521 188 G N 0.410 109.213 108.800 0.006 0.000 2.213 188 G HA2 -0.289 3.650 3.960 -0.036 0.000 0.236 188 G HA3 -0.289 3.650 3.960 -0.036 0.000 0.236 188 G C 0.405 175.311 174.900 0.010 0.000 0.991 188 G CA -0.169 44.935 45.100 0.007 0.000 0.629 188 G HN 0.437 nan 8.290 nan 0.000 0.517 189 R N 0.239 120.745 120.500 0.010 0.000 2.679 189 R HA 0.423 4.742 4.340 -0.036 0.000 0.268 189 R C 0.158 176.469 176.300 0.018 0.000 1.044 189 R CA 0.077 56.186 56.100 0.014 0.000 1.105 189 R CB 0.409 30.716 30.300 0.012 0.000 0.989 189 R HN 0.172 nan 8.270 nan 0.000 0.447 190 I N 4.093 124.679 120.570 0.026 0.000 2.362 190 I HA 0.274 4.422 4.170 -0.036 0.000 0.289 190 I C -0.237 175.910 176.117 0.051 0.000 0.994 190 I CA -0.743 60.576 61.300 0.031 0.000 1.158 190 I CB 1.141 39.157 38.000 0.027 0.000 1.315 190 I HN 0.423 nan 8.210 nan 0.000 0.451 191 I N 5.729 126.335 120.570 0.059 0.000 2.530 191 I HA 0.301 4.449 4.170 -0.036 0.000 0.297 191 I C 0.221 176.413 176.117 0.125 0.000 1.011 191 I CA -0.473 60.896 61.300 0.115 0.000 1.107 191 I CB 1.596 39.644 38.000 0.080 0.000 1.285 191 I HN 0.412 nan 8.210 nan 0.000 0.436 192 N N 3.328 122.126 118.700 0.165 0.000 2.462 192 N HA 0.338 5.056 4.740 -0.036 0.000 0.242 192 N C 1.211 176.819 175.510 0.163 0.000 1.010 192 N CA 0.148 53.261 53.050 0.106 0.000 0.939 192 N CB 1.342 39.853 38.487 0.040 0.000 1.127 192 N HN 0.747 nan 8.380 nan 0.000 0.509 193 G N 2.771 111.653 108.800 0.137 0.000 2.505 193 G HA2 -0.347 3.591 3.960 -0.036 0.000 0.220 193 G HA3 -0.347 3.591 3.960 -0.036 0.000 0.220 193 G C 1.165 176.135 174.900 0.115 0.000 1.145 193 G CA 0.836 46.029 45.100 0.155 0.000 0.761 193 G HN 0.701 nan 8.290 nan 0.000 0.571 194 N N 0.557 119.274 118.700 0.029 0.000 2.272 194 N HA -0.097 4.621 4.740 -0.036 0.000 0.185 194 N C 1.070 176.509 175.510 -0.119 0.000 1.014 194 N CA 0.794 53.827 53.050 -0.029 0.000 0.870 194 N CB -0.048 38.417 38.487 -0.036 0.000 0.975 194 N HN 0.199 nan 8.380 nan 0.000 0.433 195 D N -0.200 120.057 120.400 -0.239 0.000 2.371 195 D HA -0.063 4.555 4.640 -0.036 0.000 0.221 195 D C 0.094 175.860 176.300 -0.890 0.000 0.986 195 D CA 0.815 54.474 54.000 -0.568 0.000 0.899 195 D CB 0.026 40.365 40.800 -0.769 0.000 0.902 195 D HN 0.314 nan 8.370 nan 0.000 0.530 196 F N 0.122 120.042 119.950 -0.050 0.000 2.805 196 F HA 0.312 4.818 4.527 -0.036 0.000 0.317 196 F C 0.227 175.988 175.800 -0.065 0.000 1.146 196 F CA -0.337 57.624 58.000 -0.065 0.000 1.265 196 F CB 0.378 39.322 39.000 -0.094 0.000 0.992 196 F HN -0.293 nan 8.300 nan 0.000 0.511 197 L N 0.258 121.490 121.223 0.015 0.000 2.365 197 L HA 0.461 4.779 4.340 -0.036 0.000 0.273 197 L C 0.122 176.982 176.870 -0.016 0.000 1.000 197 L CA -0.855 53.990 54.840 0.009 0.000 0.819 197 L CB 2.134 44.194 42.059 0.002 0.000 1.284 197 L HN 0.036 nan 8.230 nan 0.000 0.418 198 E N 2.302 122.498 120.200 -0.007 0.000 2.371 198 E HA 0.261 4.590 4.350 -0.036 0.000 0.257 198 E C -2.280 174.309 176.600 -0.019 0.000 1.134 198 E CA -1.708 54.684 56.400 -0.014 0.000 0.919 198 E CB 0.375 30.071 29.700 -0.006 0.000 1.025 198 E HN 0.328 nan 8.360 nan 0.000 0.438 199 P HA 0.059 nan 4.420 nan 0.000 0.269 199 P C -2.489 174.799 177.300 -0.020 0.000 1.215 199 P CA -0.833 62.253 63.100 -0.023 0.000 0.780 199 P CB -0.254 31.433 31.700 -0.023 0.000 0.898 200 P HA 0.102 nan 4.420 nan 0.000 0.269 200 P C -0.620 176.664 177.300 -0.027 0.000 1.209 200 P CA 0.159 63.245 63.100 -0.024 0.000 0.776 200 P CB 0.406 32.091 31.700 -0.025 0.000 0.876 201 K N 2.125 122.506 120.400 -0.031 0.000 2.234 201 K HA 0.219 4.518 4.320 -0.036 0.000 0.282 201 K C 0.324 176.898 176.600 -0.043 0.000 1.039 201 K CA -0.624 55.642 56.287 -0.035 0.000 0.928 201 K CB 0.874 33.352 32.500 -0.038 0.000 1.039 201 K HN 0.304 nan 8.250 nan 0.000 0.470 202 K N 1.766 122.143 120.400 -0.038 0.000 2.368 202 K HA 0.086 4.384 4.320 -0.036 0.000 0.282 202 K C 0.155 176.724 176.600 -0.053 0.000 1.035 202 K CA -0.138 56.124 56.287 -0.040 0.000 0.973 202 K CB 0.831 33.313 32.500 -0.030 0.000 0.957 202 K HN 0.840 nan 8.250 nan 0.000 0.474 203 G N 3.784 112.545 108.800 -0.066 0.000 2.442 203 G HA2 0.098 4.037 3.960 -0.036 0.000 0.249 203 G HA3 0.098 4.037 3.960 -0.036 0.000 0.249 203 G C -0.205 174.661 174.900 -0.056 0.000 1.263 203 G CA -0.393 44.653 45.100 -0.089 0.000 0.846 203 G HN 0.617 nan 8.290 nan 0.000 0.555 204 R N -0.109 120.362 120.500 -0.050 0.000 2.553 204 R HA 0.632 4.951 4.340 -0.036 0.000 0.263 204 R C 0.023 176.325 176.300 0.002 0.000 1.066 204 R CA -0.314 55.775 56.100 -0.019 0.000 1.135 204 R CB 1.366 31.661 30.300 -0.008 0.000 1.148 204 R HN 0.678 nan 8.270 nan 0.000 0.558 205 S N -0.751 114.946 115.700 -0.004 0.000 2.543 205 S HA 0.520 4.968 4.470 -0.036 0.000 0.271 205 S C -1.061 173.501 174.600 -0.063 0.000 1.148 205 S CA -0.940 57.258 58.200 -0.003 0.000 0.914 205 S CB 1.726 64.924 63.200 -0.003 0.000 1.096 205 S HN 0.204 nan 8.310 nan 0.000 0.471 206 V N 2.307 122.157 119.914 -0.108 0.000 2.604 206 V HA 0.678 4.777 4.120 -0.036 0.000 0.305 206 V C -0.643 175.210 176.094 -0.402 0.000 1.043 206 V CA -0.668 61.453 62.300 -0.298 0.000 0.888 206 V CB 1.848 33.441 31.823 -0.383 0.000 0.995 206 V HN 0.874 nan 8.190 nan 0.000 0.429 207 V N 4.617 124.236 119.914 -0.491 0.000 2.495 207 V HA 0.562 4.661 4.120 -0.036 0.000 0.298 207 V C -0.985 174.772 176.094 -0.561 0.000 1.031 207 V CA -0.479 61.605 62.300 -0.360 0.000 0.871 207 V CB 1.723 33.447 31.823 -0.165 0.000 0.988 207 V HN 0.700 nan 8.190 nan 0.000 0.432 208 F N 2.245 122.143 119.950 -0.086 0.000 2.403 208 F HA 0.385 4.891 4.527 -0.035 0.000 0.355 208 F C 1.465 177.306 175.800 0.069 0.000 1.119 208 F CA -0.239 57.747 58.000 -0.023 0.000 1.007 208 F CB 1.944 40.909 39.000 -0.058 0.000 1.194 208 F HN 0.477 nan 8.300 nan 0.000 0.443 209 S N 2.085 117.896 115.700 0.184 0.000 2.356 209 S HA -0.011 4.437 4.470 -0.036 0.000 0.223 209 S C 2.081 176.732 174.600 0.085 0.000 1.032 209 S CA 1.499 59.776 58.200 0.128 0.000 1.005 209 S CB -0.540 62.757 63.200 0.162 0.000 0.867 209 S HN 1.174 nan 8.310 nan 0.000 0.449 210 G N 0.916 109.773 108.800 0.095 0.000 2.225 210 G HA2 -0.256 3.683 3.960 -0.036 0.000 0.254 210 G HA3 -0.256 3.683 3.960 -0.036 0.000 0.254 210 G C -0.122 174.767 174.900 -0.019 0.000 0.988 210 G CA 0.511 45.660 45.100 0.083 0.000 0.625 210 G HN 0.624 nan 8.290 nan 0.000 0.527 211 D N -2.850 117.495 120.400 -0.093 0.000 2.609 211 D HA 0.633 5.251 4.640 -0.036 0.000 0.239 211 D C 1.219 177.389 176.300 -0.217 0.000 1.229 211 D CA 0.295 54.244 54.000 -0.085 0.000 0.808 211 D CB 0.489 41.279 40.800 -0.016 0.000 1.448 211 D HN -0.132 nan 8.370 nan 0.000 0.433 212 T N 0.324 114.774 114.554 -0.174 0.000 2.942 212 T HA 0.069 4.397 4.350 -0.036 0.000 0.265 212 T C 0.819 175.522 174.700 0.004 0.000 1.062 212 T CA 0.624 62.529 62.100 -0.325 0.000 1.139 212 T CB -0.059 68.258 68.868 -0.918 0.000 0.883 212 T HN 0.163 nan 8.240 nan 0.000 0.468 213 R N 1.321 121.902 120.500 0.135 0.000 2.679 213 R HA 0.415 4.733 4.340 -0.036 0.000 0.269 213 R C -0.032 176.373 176.300 0.175 0.000 1.076 213 R CA -0.366 55.842 56.100 0.180 0.000 1.160 213 R CB 0.644 31.067 30.300 0.204 0.000 1.054 213 R HN 0.155 nan 8.270 nan 0.000 0.507 214 V N -1.658 118.321 119.914 0.108 0.000 3.096 214 V HA 0.862 4.960 4.120 -0.036 0.000 0.319 214 V C -0.192 175.934 176.094 0.054 0.000 1.103 214 V CA -0.690 61.641 62.300 0.052 0.000 1.016 214 V CB 1.871 33.666 31.823 -0.047 0.000 1.090 214 V HN 0.994 nan 8.190 nan 0.000 0.449 215 S N -1.023 114.692 115.700 0.025 0.000 2.636 215 S HA 0.389 4.837 4.470 -0.036 0.000 0.266 215 S C -0.191 174.407 174.600 -0.004 0.000 1.147 215 S CA -0.279 57.943 58.200 0.037 0.000 0.815 215 S CB 1.359 64.586 63.200 0.045 0.000 1.119 215 S HN 0.633 nan 8.310 nan 0.000 0.470 216 D N 0.759 121.158 120.400 -0.002 0.000 2.219 216 D HA 0.035 4.654 4.640 -0.036 0.000 0.205 216 D C 1.532 177.810 176.300 -0.035 0.000 0.970 216 D CA 1.153 55.141 54.000 -0.019 0.000 0.851 216 D CB -0.092 40.702 40.800 -0.010 0.000 0.943 216 D HN 0.530 nan 8.370 nan 0.000 0.488 217 K N 0.184 120.553 120.400 -0.052 0.000 2.057 217 K HA -0.068 4.231 4.320 -0.036 0.000 0.207 217 K C 2.157 178.732 176.600 -0.041 0.000 1.049 217 K CA 0.419 56.671 56.287 -0.058 0.000 0.931 217 K CB -0.121 32.322 32.500 -0.094 0.000 0.714 217 K HN 0.183 nan 8.250 nan 0.000 0.440 218 L N 1.502 122.703 121.223 -0.036 0.000 2.017 218 L HA -0.227 4.091 4.340 -0.036 0.000 0.208 218 L C 2.621 179.463 176.870 -0.047 0.000 1.073 218 L CA 1.498 56.320 54.840 -0.029 0.000 0.745 218 L CB -0.257 41.791 42.059 -0.018 0.000 0.894 218 L HN 0.170 nan 8.230 nan 0.000 0.432 219 K N -0.333 120.034 120.400 -0.054 0.000 2.044 219 K HA -0.240 4.058 4.320 -0.036 0.000 0.210 219 K C 1.904 178.473 176.600 -0.051 0.000 1.049 219 K CA 1.770 58.018 56.287 -0.064 0.000 0.927 219 K CB 0.041 32.507 32.500 -0.056 0.000 0.713 219 K HN 0.240 nan 8.250 nan 0.000 0.443 220 E N 0.950 121.128 120.200 -0.038 0.000 2.106 220 E HA -0.162 4.166 4.350 -0.036 0.000 0.192 220 E C 1.987 178.572 176.600 -0.025 0.000 0.984 220 E CA 0.563 56.946 56.400 -0.029 0.000 0.806 220 E CB -0.267 29.420 29.700 -0.023 0.000 0.750 220 E HN 0.382 nan 8.360 nan 0.000 0.458 221 L N 0.327 121.535 121.223 -0.024 0.000 2.083 221 L HA -0.112 4.206 4.340 -0.036 0.000 0.209 221 L C 1.758 178.615 176.870 -0.023 0.000 1.083 221 L CA 1.626 56.458 54.840 -0.013 0.000 0.752 221 L CB -0.292 41.763 42.059 -0.007 0.000 0.899 221 L HN 0.020 nan 8.230 nan 0.000 0.433 222 A N -0.369 122.425 122.820 -0.043 0.000 2.307 222 A HA -0.004 4.294 4.320 -0.036 0.000 0.218 222 A C 1.106 178.654 177.584 -0.060 0.000 1.228 222 A CA -0.376 51.623 52.037 -0.064 0.000 0.857 222 A CB -0.386 18.558 19.000 -0.094 0.000 0.897 222 A HN 0.390 nan 8.150 nan 0.000 0.495 223 R N 1.374 121.848 120.500 -0.044 0.000 2.486 223 R HA 0.019 4.337 4.340 -0.036 0.000 0.303 223 R C -0.605 175.679 176.300 -0.027 0.000 0.958 223 R CA 0.822 56.901 56.100 -0.035 0.000 1.077 223 R CB -0.400 29.885 30.300 -0.024 0.000 0.921 223 R HN 0.397 nan 8.270 nan 0.000 0.406 224 D N 1.473 121.858 120.400 -0.024 0.000 2.911 224 D HA -0.207 4.412 4.640 -0.036 0.000 0.227 224 D C 0.192 176.482 176.300 -0.016 0.000 1.164 224 D CA 1.322 55.315 54.000 -0.012 0.000 0.782 224 D CB -2.097 38.699 40.800 -0.008 0.000 1.094 224 D HN 0.661 nan 8.370 nan 0.000 0.425 225 C N -1.651 117.630 119.300 -0.032 0.000 2.500 225 C HA 0.353 4.792 4.460 -0.036 0.000 0.367 225 C C 1.892 176.864 174.990 -0.030 0.000 1.283 225 C CA -0.693 58.301 59.018 -0.040 0.000 2.456 225 C CB 1.361 29.059 27.740 -0.070 0.000 2.457 225 C HN 0.155 nan 8.230 nan 0.000 0.632 226 D N 0.416 120.796 120.400 -0.033 0.000 2.103 226 D HA 0.024 4.642 4.640 -0.036 0.000 0.199 226 D C 0.828 177.114 176.300 -0.022 0.000 0.978 226 D CA 1.661 55.650 54.000 -0.018 0.000 0.829 226 D CB 0.221 41.008 40.800 -0.021 0.000 0.981 226 D HN 0.533 nan 8.370 nan 0.000 0.464 230 H N 3.493 122.568 119.070 0.008 0.000 2.622 230 H HA 0.523 5.058 4.556 -0.036 0.000 0.363 230 H C -0.760 174.579 175.328 0.017 0.000 1.151 230 H CA -0.622 55.427 56.048 0.000 0.000 1.184 230 H CB 2.595 32.325 29.762 -0.053 0.000 1.643 230 H HN 0.745 nan 8.280 nan 0.000 0.531 231 E N 2.694 122.531 120.200 -0.604 0.000 2.180 231 E HA 0.200 4.528 4.350 -0.036 0.000 0.283 231 E C 0.218 176.630 176.600 -0.312 0.000 1.061 231 E CA -0.193 56.003 56.400 -0.340 0.000 0.861 231 E CB 1.541 30.996 29.700 -0.408 0.000 1.056 231 E HN 0.614 nan 8.360 nan 0.000 0.407 232 A N 3.669 126.436 122.820 -0.088 0.000 1.970 232 A HA -0.042 4.256 4.320 -0.036 0.000 0.216 232 A C 1.237 178.702 177.584 -0.198 0.000 1.170 232 A CA 1.293 53.280 52.037 -0.084 0.000 0.645 232 A CB 0.032 18.970 19.000 -0.104 0.000 0.816 232 A HN 0.637 nan 8.150 nan 0.000 0.447 233 T N -4.645 109.806 114.554 -0.172 0.000 2.865 233 T HA 0.668 4.997 4.350 -0.036 0.000 0.294 233 T C -0.758 173.911 174.700 -0.053 0.000 1.119 233 T CA -0.806 61.167 62.100 -0.211 0.000 1.007 233 T CB 1.077 69.808 68.868 -0.229 0.000 1.225 233 T HN -0.021 nan 8.240 nan 0.000 0.515 234 F N 0.890 120.929 119.950 0.149 0.000 2.397 234 F HA 0.654 5.159 4.527 -0.036 0.000 0.331 234 F C 0.997 176.880 175.800 0.137 0.000 1.090 234 F CA -1.293 56.812 58.000 0.175 0.000 1.065 234 F CB 1.106 40.173 39.000 0.111 0.000 1.184 234 F HN 0.877 nan 8.300 nan 0.000 0.499 235 A N 2.528 125.552 122.820 0.341 0.000 2.922 235 A HA 0.650 4.949 4.320 -0.036 0.000 0.298 235 A C 0.225 177.885 177.584 0.127 0.000 1.588 235 A CA 0.316 52.445 52.037 0.153 0.000 1.288 235 A CB -1.040 18.012 19.000 0.087 0.000 1.130 235 A HN 0.911 nan 8.150 nan 0.000 0.557 248 S N 1.027 116.763 115.700 0.060 0.000 2.419 248 S HA -0.176 4.272 4.470 -0.036 0.000 0.233 248 S C 2.501 177.116 174.600 0.025 0.000 1.016 248 S CA 3.288 61.513 58.200 0.041 0.000 0.974 248 S CB -0.959 62.269 63.200 0.047 0.000 0.786 248 S HN 1.139 nan 8.310 nan 0.000 0.492 249 T N -0.955 113.614 114.554 0.026 0.000 2.652 249 T HA -0.140 4.188 4.350 -0.036 0.000 0.267 249 T C 1.889 176.580 174.700 -0.016 0.000 1.039 249 T CA 2.133 64.232 62.100 -0.003 0.000 1.153 249 T CB -1.521 67.306 68.868 -0.067 0.000 0.863 249 T HN 0.347 nan 8.240 nan 0.000 0.428 250 T N 1.686 116.234 114.554 -0.011 0.000 2.720 250 T HA -0.108 4.221 4.350 -0.036 0.000 0.268 250 T C 1.897 176.580 174.700 -0.027 0.000 1.037 250 T CA 1.714 63.805 62.100 -0.015 0.000 1.144 250 T CB -0.474 68.394 68.868 -0.001 0.000 0.864 250 T HN 0.724 nan 8.240 nan 0.000 0.444 251 E N 0.333 120.528 120.200 -0.008 0.000 2.110 251 E HA -0.203 4.126 4.350 -0.036 0.000 0.193 251 E C 2.240 178.818 176.600 -0.037 0.000 0.988 251 E CA 0.905 57.300 56.400 -0.008 0.000 0.804 251 E CB 0.028 29.733 29.700 0.010 0.000 0.745 251 E HN 0.336 nan 8.360 nan 0.000 0.458 252 Q N -0.031 119.739 119.800 -0.050 0.000 2.123 252 Q HA -0.057 4.261 4.340 -0.036 0.000 0.199 252 Q C 2.131 178.035 176.000 -0.160 0.000 0.966 252 Q CA 1.247 57.003 55.803 -0.077 0.000 0.845 252 Q CB -0.279 28.428 28.738 -0.051 0.000 0.907 252 Q HN 0.391 nan 8.270 nan 0.000 0.439 253 A N 1.113 123.795 122.820 -0.231 0.000 1.902 253 A HA -0.117 4.181 4.320 -0.036 0.000 0.217 253 A C 2.312 179.714 177.584 -0.303 0.000 1.181 253 A CA 1.983 53.769 52.037 -0.417 0.000 0.623 253 A CB -0.654 18.062 19.000 -0.472 0.000 0.818 253 A HN 0.358 nan 8.150 nan 0.000 0.443 254 A N -0.742 121.968 122.820 -0.182 0.000 1.930 254 A HA 0.030 4.328 4.320 -0.036 0.000 0.217 254 A C 2.216 179.712 177.584 -0.145 0.000 1.175 254 A CA 1.705 53.661 52.037 -0.135 0.000 0.627 254 A CB -0.838 18.168 19.000 0.009 0.000 0.815 254 A HN 0.380 nan 8.150 nan 0.000 0.443 255 V N -0.251 119.601 119.914 -0.104 0.000 2.427 255 V HA -0.203 3.895 4.120 -0.036 0.000 0.248 255 V C 2.737 178.755 176.094 -0.127 0.000 1.051 255 V CA 2.401 64.655 62.300 -0.077 0.000 1.048 255 V CB -1.109 30.684 31.823 -0.049 0.000 0.666 255 V HN 0.614 nan 8.190 nan 0.000 0.456 256 T N 0.537 114.985 114.554 -0.176 0.000 2.674 256 T HA -0.174 4.154 4.350 -0.036 0.000 0.265 256 T C 2.096 176.644 174.700 -0.253 0.000 1.039 256 T CA 1.687 63.674 62.100 -0.189 0.000 1.150 256 T CB -0.485 68.253 68.868 -0.216 0.000 0.864 256 T HN 0.563 nan 8.240 nan 0.000 0.427 257 A N 1.579 124.156 122.820 -0.404 0.000 1.940 257 A HA -0.169 4.129 4.320 -0.036 0.000 0.219 257 A C 2.223 179.457 177.584 -0.583 0.000 1.176 257 A CA 2.080 53.736 52.037 -0.634 0.000 0.631 257 A CB -0.578 17.744 19.000 -1.129 0.000 0.814 257 A HN 0.507 nan 8.150 nan 0.000 0.446 258 K N -0.198 119.967 120.400 -0.392 0.000 2.002 258 K HA -0.183 4.115 4.320 -0.036 0.000 0.209 258 K C 1.904 178.498 176.600 -0.010 0.000 1.048 258 K CA 1.706 57.986 56.287 -0.011 0.000 0.930 258 K CB -0.215 32.347 32.500 0.104 0.000 0.714 258 K HN 0.630 nan 8.250 nan 0.000 0.438 259 E N -0.131 120.035 120.200 -0.056 0.000 2.106 259 E HA -0.139 4.189 4.350 -0.036 0.000 0.192 259 E C 1.829 178.402 176.600 -0.044 0.000 0.984 259 E CA 0.930 57.308 56.400 -0.037 0.000 0.806 259 E CB -0.048 29.626 29.700 -0.043 0.000 0.750 259 E HN 0.417 nan 8.360 nan 0.000 0.458 260 A N 0.842 123.614 122.820 -0.081 0.000 2.168 260 A HA -0.060 4.238 4.320 -0.036 0.000 0.215 260 A C 0.675 178.230 177.584 -0.049 0.000 1.152 260 A CA 0.263 52.257 52.037 -0.073 0.000 0.716 260 A CB -0.227 18.709 19.000 -0.107 0.000 0.794 260 A HN 0.174 nan 8.150 nan 0.000 0.465 261 R N -2.278 118.203 120.500 -0.031 0.000 3.423 261 R HA -0.166 4.152 4.340 -0.036 0.000 0.271 261 R C 0.321 176.640 176.300 0.032 0.000 1.093 261 R CA 0.265 56.384 56.100 0.032 0.000 0.730 261 R CB -2.604 27.712 30.300 0.026 0.000 1.190 261 R HN 0.730 nan 8.270 nan 0.000 0.437 262 A N 0.820 123.621 122.820 -0.032 0.000 2.366 262 A HA 0.213 4.512 4.320 -0.036 0.000 0.249 262 A C 1.173 178.867 177.584 0.182 0.000 1.084 262 A CA -0.068 51.956 52.037 -0.023 0.000 0.794 262 A CB 0.439 19.334 19.000 -0.175 0.000 1.034 262 A HN 0.358 nan 8.150 nan 0.000 0.491 263 K N -0.534 119.958 120.400 0.153 0.000 2.262 263 K HA 0.043 4.341 4.320 -0.036 0.000 0.200 263 K C 0.628 177.388 176.600 0.268 0.000 1.049 263 K CA 0.838 57.239 56.287 0.190 0.000 0.979 263 K CB 0.261 32.806 32.500 0.074 0.000 0.773 263 K HN 0.759 nan 8.250 nan 0.000 0.474 264 Q N 0.704 120.663 119.800 0.266 0.000 2.353 264 Q HA 0.339 4.657 4.340 -0.036 0.000 0.275 264 Q C -2.188 173.940 176.000 0.212 0.000 1.029 264 Q CA -0.715 55.260 55.803 0.288 0.000 0.848 264 Q CB 1.781 30.587 28.738 0.113 0.000 1.390 264 Q HN 0.007 nan 8.270 nan 0.000 0.401 265 L N 4.682 126.062 121.223 0.262 0.000 2.325 265 L HA 0.639 4.957 4.340 -0.036 0.000 0.281 265 L C -1.765 175.135 176.870 0.050 0.000 1.004 265 L CA -0.247 54.629 54.840 0.060 0.000 0.823 265 L CB 1.547 43.592 42.059 -0.023 0.000 1.236 265 L HN 0.679 nan 8.230 nan 0.000 0.415 266 I N 6.196 126.772 120.570 0.010 0.000 2.389 266 I HA 0.354 4.503 4.170 -0.036 0.000 0.288 266 I C -0.793 175.312 176.117 -0.020 0.000 0.999 266 I CA -0.592 60.689 61.300 -0.031 0.000 1.129 266 I CB 1.645 39.633 38.000 -0.020 0.000 1.288 266 I HN 0.474 nan 8.210 nan 0.000 0.444 267 L N 6.045 127.232 121.223 -0.059 0.000 2.264 267 L HA 0.529 4.848 4.340 -0.036 0.000 0.289 267 L C 0.245 177.065 176.870 -0.083 0.000 1.044 267 L CA 0.031 54.855 54.840 -0.027 0.000 0.807 267 L CB 1.547 43.590 42.059 -0.027 0.000 1.192 267 L HN 0.603 nan 8.230 nan 0.000 0.425 268 T N 0.303 114.850 114.554 -0.012 0.000 2.693 268 T HA 0.292 4.620 4.350 -0.036 0.000 0.278 268 T C -0.180 174.570 174.700 0.082 0.000 0.994 268 T CA -0.290 61.816 62.100 0.010 0.000 1.033 268 T CB 0.740 69.691 68.868 0.139 0.000 1.342 268 T HN 0.773 nan 8.240 nan 0.000 0.538 269 H N 0.615 119.670 119.070 -0.025 0.000 2.750 269 H HA -0.119 4.415 4.556 -0.036 0.000 0.327 269 H C -0.985 174.296 175.328 -0.078 0.000 1.199 269 H CA 0.589 56.617 56.048 -0.033 0.000 1.149 269 H CB -1.383 28.369 29.762 -0.016 0.000 1.543 269 H HN 0.392 nan 8.280 nan 0.000 0.427 270 I N 2.728 123.212 120.570 -0.144 0.000 2.315 270 I HA 0.093 4.242 4.170 -0.036 0.000 0.291 270 I C 1.095 177.125 176.117 -0.145 0.000 1.006 270 I CA -0.167 61.020 61.300 -0.187 0.000 1.265 270 I CB 1.444 39.356 38.000 -0.148 0.000 1.387 270 I HN 0.404 nan 8.210 nan 0.000 0.475 271 S N 4.793 120.430 115.700 -0.104 0.000 2.600 271 S HA 0.301 4.749 4.470 -0.036 0.000 0.265 271 S C 1.343 176.019 174.600 0.126 0.000 1.325 271 S CA -0.154 58.057 58.200 0.019 0.000 1.002 271 S CB 1.564 64.824 63.200 0.101 0.000 0.921 271 S HN 0.735 nan 8.310 nan 0.000 0.554 272 A N 1.755 124.627 122.820 0.087 0.000 2.032 272 A HA -0.145 4.154 4.320 -0.036 0.000 0.221 272 A C 2.277 179.929 177.584 0.114 0.000 1.165 272 A CA 1.502 53.590 52.037 0.084 0.000 0.645 272 A CB -0.836 18.193 19.000 0.047 0.000 0.807 272 A HN 0.926 nan 8.150 nan 0.000 0.453 273 R N -1.876 118.715 120.500 0.152 0.000 2.170 273 R HA -0.156 4.163 4.340 -0.036 0.000 0.242 273 R C -0.425 175.841 176.300 -0.057 0.000 1.145 273 R CA 0.948 57.081 56.100 0.054 0.000 0.984 273 R CB -0.361 29.978 30.300 0.064 0.000 0.869 273 R HN 0.601 nan 8.270 nan 0.000 0.455 274 Y N 0.966 121.271 120.300 0.008 0.000 2.417 274 Y HA 0.317 4.845 4.550 -0.036 0.000 0.336 274 Y C -0.089 175.814 175.900 0.005 0.000 0.961 274 Y CA -0.661 57.444 58.100 0.008 0.000 1.215 274 Y CB 1.028 39.493 38.460 0.009 0.000 1.120 274 Y HN -0.116 nan 8.280 nan 0.000 0.499 275 Q N 1.239 121.093 119.800 0.091 0.000 2.353 275 Q HA 0.503 4.821 4.340 -0.036 0.000 0.268 275 Q C 0.821 176.845 176.000 0.040 0.000 1.045 275 Q CA -0.182 55.656 55.803 0.059 0.000 0.811 275 Q CB 2.578 31.333 28.738 0.028 0.000 1.305 275 Q HN 0.893 nan 8.270 nan 0.000 0.447 276 G N 3.183 112.002 108.800 0.032 0.000 2.952 276 G HA2 -0.460 3.478 3.960 -0.036 0.000 0.346 276 G HA3 -0.460 3.478 3.960 -0.036 0.000 0.346 276 G C 0.541 175.453 174.900 0.021 0.000 1.191 276 G CA 1.249 46.357 45.100 0.013 0.000 0.961 276 G HN 0.744 nan 8.290 nan 0.000 0.588 277 D N 1.344 121.753 120.400 0.015 0.000 2.183 277 D HA 0.324 4.942 4.640 -0.036 0.000 0.203 277 D C 2.742 179.064 176.300 0.038 0.000 0.969 277 D CA 1.944 55.955 54.000 0.018 0.000 0.842 277 D CB -0.539 40.265 40.800 0.006 0.000 0.957 277 D HN 0.694 nan 8.370 nan 0.000 0.484 278 A N 0.286 123.132 122.820 0.042 0.000 1.908 278 A HA -0.220 4.078 4.320 -0.036 0.000 0.218 278 A C 2.320 180.010 177.584 0.176 0.000 1.181 278 A CA 1.920 53.998 52.037 0.070 0.000 0.627 278 A CB -0.747 18.258 19.000 0.008 0.000 0.818 278 A HN 0.163 nan 8.150 nan 0.000 0.445 279 S N -0.151 115.645 115.700 0.161 0.000 2.359 279 S HA -0.143 4.305 4.470 -0.036 0.000 0.224 279 S C 1.804 176.463 174.600 0.098 0.000 1.035 279 S CA 1.565 59.848 58.200 0.140 0.000 1.018 279 S CB -0.495 62.762 63.200 0.095 0.000 0.876 279 S HN 0.513 nan 8.310 nan 0.000 0.448 280 L N 1.206 122.472 121.223 0.071 0.000 2.131 280 L HA -0.096 4.222 4.340 -0.036 0.000 0.210 280 L C 2.666 179.570 176.870 0.058 0.000 1.092 280 L CA 0.971 55.843 54.840 0.053 0.000 0.759 280 L CB -0.403 41.676 42.059 0.034 0.000 0.903 280 L HN 0.238 nan 8.230 nan 0.000 0.435 281 E N 0.086 120.329 120.200 0.073 0.000 2.106 281 E HA -0.158 4.170 4.350 -0.036 0.000 0.192 281 E C 2.338 178.993 176.600 0.091 0.000 0.984 281 E CA 0.847 57.291 56.400 0.073 0.000 0.806 281 E CB -0.111 29.632 29.700 0.070 0.000 0.750 281 E HN 0.460 nan 8.360 nan 0.000 0.458 282 L N 0.665 121.963 121.223 0.126 0.000 1.989 282 L HA -0.256 4.062 4.340 -0.036 0.000 0.211 282 L C 2.816 179.718 176.870 0.053 0.000 1.071 282 L CA 1.552 56.451 54.840 0.099 0.000 0.749 282 L CB -0.356 41.736 42.059 0.054 0.000 0.890 282 L HN 0.223 nan 8.230 nan 0.000 0.431 283 Q N -0.025 119.803 119.800 0.047 0.000 2.061 283 Q HA -0.302 4.016 4.340 -0.036 0.000 0.204 283 Q C 2.170 178.193 176.000 0.040 0.000 0.984 283 Q CA 1.914 57.739 55.803 0.038 0.000 0.846 283 Q CB 0.085 28.846 28.738 0.039 0.000 0.902 283 Q HN 0.139 nan 8.270 nan 0.000 0.421 284 K N 0.719 121.143 120.400 0.041 0.000 2.063 284 K HA -0.166 4.132 4.320 -0.036 0.000 0.208 284 K C 1.756 178.378 176.600 0.037 0.000 1.048 284 K CA 1.738 58.046 56.287 0.035 0.000 0.928 284 K CB -0.030 32.489 32.500 0.033 0.000 0.713 284 K HN 0.308 nan 8.250 nan 0.000 0.442 285 E N -0.720 119.506 120.200 0.044 0.000 2.058 285 E HA -0.234 4.094 4.350 -0.036 0.000 0.194 285 E C 1.918 178.543 176.600 0.041 0.000 0.997 285 E CA 1.285 57.710 56.400 0.042 0.000 0.801 285 E CB -0.175 29.555 29.700 0.049 0.000 0.746 285 E HN 0.404 nan 8.360 nan 0.000 0.450 286 A N 0.788 123.635 122.820 0.044 0.000 1.873 286 A HA -0.126 4.173 4.320 -0.036 0.000 0.215 286 A C 2.503 180.139 177.584 0.086 0.000 1.186 286 A CA 1.101 53.173 52.037 0.060 0.000 0.616 286 A CB -0.713 18.321 19.000 0.057 0.000 0.823 286 A HN 0.122 nan 8.150 nan 0.000 0.442 287 V N 1.038 120.989 119.914 0.062 0.000 2.380 287 V HA -0.294 3.804 4.120 -0.036 0.000 0.251 287 V C 2.051 178.162 176.094 0.029 0.000 1.063 287 V CA 2.372 64.695 62.300 0.039 0.000 1.055 287 V CB -0.875 30.958 31.823 0.017 0.000 0.657 287 V HN 0.506 nan 8.190 nan 0.000 0.455 288 D N -0.435 119.985 120.400 0.032 0.000 2.218 288 D HA -0.107 4.511 4.640 -0.036 0.000 0.204 288 D C 1.949 178.270 176.300 0.034 0.000 0.976 288 D CA 1.202 55.217 54.000 0.025 0.000 0.853 288 D CB 0.103 40.918 40.800 0.024 0.000 0.939 288 D HN 0.411 nan 8.370 nan 0.000 0.481 289 V N -0.773 119.178 119.914 0.062 0.000 2.690 289 V HA 0.065 4.163 4.120 -0.036 0.000 0.240 289 V C 0.307 176.493 176.094 0.154 0.000 1.078 289 V CA 0.225 62.576 62.300 0.085 0.000 1.102 289 V CB 0.397 32.266 31.823 0.078 0.000 0.800 289 V HN -0.011 nan 8.190 nan 0.000 0.479 290 F N 1.584 121.520 119.950 -0.022 0.000 2.552 290 F HA 0.513 5.018 4.527 -0.036 0.000 0.369 290 F C -2.009 173.779 175.800 -0.021 0.000 1.112 290 F CA -2.773 55.212 58.000 -0.025 0.000 1.129 290 F CB 1.798 40.777 39.000 -0.035 0.000 1.360 290 F HN -0.022 nan 8.300 nan 0.000 0.473 291 P HA -0.260 nan 4.420 nan 0.000 0.217 291 P C 0.378 177.535 177.300 -0.239 0.000 1.158 291 P CA 1.527 64.492 63.100 -0.227 0.000 0.887 291 P CB 0.126 31.685 31.700 -0.234 0.000 0.792 292 N N -0.221 118.195 118.700 -0.474 0.000 3.243 292 N HA 0.080 4.798 4.740 -0.036 0.000 0.310 292 N C -0.916 174.608 175.510 0.023 0.000 1.313 292 N CA 0.143 53.044 53.050 -0.249 0.000 1.204 292 N CB -0.778 37.526 38.487 -0.305 0.000 1.483 292 N HN -0.055 nan 8.380 nan 0.000 0.553 293 S N -0.517 115.228 115.700 0.075 0.000 2.537 293 S HA 0.633 5.081 4.470 -0.036 0.000 0.301 293 S C -0.620 174.011 174.600 0.052 0.000 1.092 293 S CA -0.686 57.598 58.200 0.140 0.000 1.048 293 S CB 2.054 65.353 63.200 0.166 0.000 1.053 293 S HN -0.004 nan 8.310 nan 0.000 0.501 294 V N 1.601 121.530 119.914 0.024 0.000 2.709 294 V HA 0.708 4.807 4.120 -0.036 0.000 0.308 294 V C -0.349 175.709 176.094 -0.060 0.000 1.062 294 V CA -0.920 61.367 62.300 -0.022 0.000 0.901 294 V CB 1.805 33.588 31.823 -0.066 0.000 1.003 294 V HN 0.984 nan 8.190 nan 0.000 0.425 295 A N 3.584 126.383 122.820 -0.035 0.000 2.366 295 A HA 0.815 5.113 4.320 -0.036 0.000 0.322 295 A C 0.585 178.113 177.584 -0.092 0.000 1.397 295 A CA 0.050 52.059 52.037 -0.046 0.000 0.984 295 A CB 0.201 19.210 19.000 0.016 0.000 1.149 295 A HN 1.384 nan 8.150 nan 0.000 0.540 296 A N 2.351 124.997 122.820 -0.290 0.000 2.448 296 A HA 0.569 4.867 4.320 -0.036 0.000 0.239 296 A C -0.131 177.298 177.584 -0.259 0.000 1.080 296 A CA 0.369 52.072 52.037 -0.557 0.000 0.779 296 A CB -0.098 18.263 19.000 -1.066 0.000 1.026 296 A HN 1.613 nan 8.150 nan 0.000 0.499 297 Y N -1.993 118.195 120.300 -0.187 0.000 2.597 297 Y HA 0.554 5.082 4.550 -0.036 0.000 0.340 297 Y C -0.955 174.936 175.900 -0.016 0.000 1.097 297 Y CA -2.151 55.910 58.100 -0.066 0.000 1.037 297 Y CB 0.295 38.744 38.460 -0.018 0.000 1.305 297 Y HN 0.530 nan 8.280 nan 0.000 0.463 298 D N 2.389 122.893 120.400 0.173 0.000 2.533 298 D HA 0.085 4.703 4.640 -0.036 0.000 0.236 298 D C -0.399 175.996 176.300 0.159 0.000 1.137 298 D CA 1.316 55.313 54.000 -0.005 0.000 0.867 298 D CB -0.214 40.543 40.800 -0.073 0.000 1.170 298 D HN 0.661 nan 8.370 nan 0.000 0.474 299 F N -1.751 118.308 119.950 0.183 0.000 2.699 299 F HA -0.254 4.250 4.527 -0.037 0.000 0.343 299 F C 0.515 176.399 175.800 0.140 0.000 0.633 299 F CA -0.212 57.887 58.000 0.165 0.000 1.365 299 F CB -1.844 37.248 39.000 0.155 0.000 1.795 299 F HN 0.329 nan 8.300 nan 0.000 0.304 300 L N 1.945 123.233 121.223 0.108 0.000 2.456 300 L HA 0.426 4.744 4.340 -0.036 0.000 0.272 300 L C 0.451 177.396 176.870 0.125 0.000 1.189 300 L CA 0.131 54.901 54.840 -0.117 0.000 0.846 300 L CB 0.798 42.384 42.059 -0.789 0.000 1.111 300 L HN 0.199 nan 8.230 nan 0.000 0.475 301 E N 3.420 123.688 120.200 0.113 0.000 2.224 301 E HA 0.575 4.903 4.350 -0.036 0.000 0.265 301 E C -1.857 174.810 176.600 0.112 0.000 0.878 301 E CA -0.820 55.666 56.400 0.143 0.000 0.759 301 E CB 1.666 31.440 29.700 0.123 0.000 1.164 301 E HN 0.531 nan 8.360 nan 0.000 0.414 302 V N 5.074 125.069 119.914 0.136 0.000 2.409 302 V HA 0.281 4.379 4.120 -0.036 0.000 0.291 302 V C 0.137 176.273 176.094 0.069 0.000 1.020 302 V CA -0.895 61.465 62.300 0.101 0.000 0.848 302 V CB 1.384 33.292 31.823 0.141 0.000 0.990 302 V HN 0.742 nan 8.190 nan 0.000 0.430 303 N N 2.916 121.645 118.700 0.049 0.000 2.525 303 N HA 0.405 5.123 4.740 -0.036 0.000 0.271 303 N C -1.032 174.492 175.510 0.024 0.000 1.194 303 N CA -0.366 52.704 53.050 0.033 0.000 0.964 303 N CB 1.494 39.998 38.487 0.029 0.000 1.126 303 N HN 0.435 nan 8.380 nan 0.000 0.452 304 V N 4.291 124.214 119.914 0.015 0.000 2.320 304 V HA 0.317 4.415 4.120 -0.036 0.000 0.268 304 V C -2.221 173.876 176.094 0.005 0.000 1.021 304 V CA -1.243 61.061 62.300 0.007 0.000 0.813 304 V CB 0.605 32.427 31.823 -0.001 0.000 1.054 304 V HN 0.702 nan 8.190 nan 0.000 0.444 305 P HA 0.424 nan 4.420 nan 0.000 0.277 305 P C -0.090 177.208 177.300 -0.003 0.000 1.240 305 P CA -0.569 62.532 63.100 0.002 0.000 0.798 305 P CB 0.883 32.585 31.700 0.004 0.000 0.979 306 R N 0.921 121.418 120.500 -0.006 0.000 2.615 306 R HA 0.487 4.805 4.340 -0.036 0.000 0.270 306 R C 0.816 177.110 176.300 -0.010 0.000 1.081 306 R CA 0.413 56.507 56.100 -0.011 0.000 1.154 306 R CB 0.038 30.329 30.300 -0.015 0.000 1.063 306 R HN 0.876 nan 8.270 nan 0.000 0.519 307 G N 0.000 108.793 108.800 -0.012 0.000 5.446 307 G HA2 0.000 3.938 3.960 -0.036 0.000 0.244 307 G HA3 0.000 3.938 3.960 -0.036 0.000 0.244 307 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 307 G HN 0.000 nan 8.290 nan 0.000 0.925