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 2i0f_1_B DATA FIRST_RESID 12 DATA SEQUENCE APHLLIVEAR FYDDLADALL DGAKAALDEA GATYDVVTVP GALEIPATIS DATA SEQUENCE FALDGADNGG TEYDGFVALG TVIRGETYHF DIVSNESCRA LTDLSVEESI DATA SEQUENCE AIGNGILTVE NEEQAWVHAR REDKDKGGFA ARAALTMIGL RKKFGA 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.604 177.584 0.034 0.000 1.274 12 A CA 0.000 52.046 52.037 0.014 0.000 0.836 12 A CB 0.000 19.009 19.000 0.015 0.000 0.831 13 P HA 0.365 nan 4.420 nan 0.000 0.265 13 P C -0.873 176.500 177.300 0.121 0.000 1.193 13 P CA 0.698 63.836 63.100 0.063 0.000 0.765 13 P CB 0.158 31.886 31.700 0.046 0.000 0.823 14 H N 3.217 122.288 119.070 0.003 0.000 2.646 14 H HA 0.404 4.963 4.556 0.005 0.000 0.328 14 H C -0.960 174.427 175.328 0.097 0.000 0.998 14 H CA -0.492 55.573 56.048 0.029 0.000 1.225 14 H CB 0.292 30.027 29.762 -0.045 0.000 1.457 14 H HN 0.135 nan 8.280 nan 0.000 0.505 15 L N 4.575 125.700 121.223 -0.164 0.000 2.332 15 L HA 0.386 4.730 4.340 0.006 0.000 0.269 15 L C -0.557 176.186 176.870 -0.212 0.000 1.016 15 L CA -1.288 53.453 54.840 -0.165 0.000 0.809 15 L CB 1.474 43.481 42.059 -0.085 0.000 1.280 15 L HN 0.547 nan 8.230 nan 0.000 0.447 16 L N 2.439 123.400 121.223 -0.436 0.000 2.305 16 L HA 0.522 4.865 4.340 0.006 0.000 0.284 16 L C -0.588 176.163 176.870 -0.198 0.000 1.013 16 L CA 0.064 54.575 54.840 -0.548 0.000 0.819 16 L CB 1.049 42.421 42.059 -1.146 0.000 1.227 16 L HN 0.345 nan 8.230 nan 0.000 0.417 17 I N 6.106 126.609 120.570 -0.112 0.000 2.312 17 I HA 0.336 4.509 4.170 0.006 0.000 0.290 17 I C -0.682 175.409 176.117 -0.044 0.000 1.008 17 I CA -0.770 60.486 61.300 -0.074 0.000 1.226 17 I CB 1.570 39.506 38.000 -0.107 0.000 1.371 17 I HN 0.294 nan 8.210 nan 0.000 0.468 18 V N 6.689 126.585 119.914 -0.029 0.000 2.328 18 V HA 0.234 4.358 4.120 0.006 0.000 0.278 18 V C -0.062 176.018 176.094 -0.022 0.000 1.021 18 V CA -0.616 61.669 62.300 -0.026 0.000 0.838 18 V CB 1.144 32.942 31.823 -0.042 0.000 0.999 18 V HN 0.789 nan 8.190 nan 0.000 0.447 19 E N 3.991 124.185 120.200 -0.010 0.000 2.171 19 E HA 0.816 5.169 4.350 0.006 0.000 0.271 19 E C -0.489 176.118 176.600 0.011 0.000 0.916 19 E CA -0.841 55.557 56.400 -0.004 0.000 0.774 19 E CB 2.119 31.817 29.700 -0.002 0.000 1.128 19 E HN 0.623 nan 8.360 nan 0.000 0.403 20 A N 4.196 127.026 122.820 0.017 0.000 2.260 20 A HA 0.518 4.841 4.320 0.006 0.000 0.308 20 A C -0.361 177.266 177.584 0.071 0.000 1.254 20 A CA -0.916 51.144 52.037 0.037 0.000 0.874 20 A CB 0.323 19.340 19.000 0.028 0.000 1.153 20 A HN 0.764 nan 8.150 nan 0.000 0.527 21 R N 1.753 122.307 120.500 0.090 0.000 2.532 21 R HA 0.659 5.003 4.340 0.006 0.000 0.297 21 R C -1.138 175.261 176.300 0.166 0.000 0.984 21 R CA -0.574 55.598 56.100 0.119 0.000 0.884 21 R CB 0.920 31.260 30.300 0.067 0.000 1.182 21 R HN 0.552 nan 8.270 nan 0.000 0.442 22 F N 2.133 122.095 119.950 0.020 0.000 2.495 22 F HA 0.373 4.903 4.527 0.005 0.000 0.272 22 F C -0.424 175.254 175.800 -0.204 0.000 0.919 22 F CA -0.150 57.771 58.000 -0.132 0.000 1.178 22 F CB 0.757 39.615 39.000 -0.236 0.000 1.030 22 F HN 0.475 nan 8.300 nan 0.000 0.777 23 Y N 3.072 123.405 120.300 0.055 0.000 2.714 23 Y HA 0.189 4.742 4.550 0.005 0.000 0.333 23 Y C 1.311 177.184 175.900 -0.046 0.000 1.220 23 Y CA -1.072 57.004 58.100 -0.040 0.000 1.513 23 Y CB -0.871 37.608 38.460 0.032 0.000 1.435 23 Y HN 0.133 nan 8.280 nan 0.000 0.489 24 D N 0.980 121.392 120.400 0.020 0.000 2.218 24 D HA -0.258 4.386 4.640 0.006 0.000 0.194 24 D C 1.131 177.479 176.300 0.080 0.000 1.007 24 D CA 1.851 55.872 54.000 0.034 0.000 0.879 24 D CB 0.213 41.015 40.800 0.003 0.000 0.918 24 D HN 0.612 nan 8.370 nan 0.000 0.449 25 D N 0.344 120.832 120.400 0.147 0.000 2.097 25 D HA -0.059 4.585 4.640 0.006 0.000 0.197 25 D C 2.522 178.829 176.300 0.011 0.000 0.984 25 D CA 0.358 54.515 54.000 0.261 0.000 0.826 25 D CB -0.218 40.918 40.800 0.560 0.000 0.973 25 D HN 0.257 nan 8.370 nan 0.000 0.460 26 L N 0.949 122.003 121.223 -0.282 0.000 2.056 26 L HA -0.131 4.212 4.340 0.006 0.000 0.207 26 L C 2.656 179.367 176.870 -0.264 0.000 1.078 26 L CA 1.002 55.460 54.840 -0.636 0.000 0.749 26 L CB -0.408 41.294 42.059 -0.595 0.000 0.901 26 L HN -0.041 nan 8.230 nan 0.000 0.433 27 A N -0.053 122.713 122.820 -0.089 0.000 1.908 27 A HA -0.254 4.069 4.320 0.006 0.000 0.218 27 A C 1.932 179.502 177.584 -0.023 0.000 1.181 27 A CA 2.073 54.092 52.037 -0.031 0.000 0.627 27 A CB -0.561 18.452 19.000 0.021 0.000 0.818 27 A HN 0.383 nan 8.150 nan 0.000 0.445 28 D N 0.114 120.516 120.400 0.004 0.000 2.123 28 D HA -0.087 4.557 4.640 0.006 0.000 0.196 28 D C 2.275 178.593 176.300 0.030 0.000 0.992 28 D CA 1.509 55.530 54.000 0.035 0.000 0.833 28 D CB -0.500 40.347 40.800 0.080 0.000 0.954 28 D HN 0.438 nan 8.370 nan 0.000 0.455 29 A N 1.158 123.988 122.820 0.017 0.000 1.851 29 A HA -0.170 4.154 4.320 0.006 0.000 0.216 29 A C 2.476 180.058 177.584 -0.003 0.000 1.195 29 A CA 1.197 53.255 52.037 0.035 0.000 0.622 29 A CB -1.011 17.985 19.000 -0.006 0.000 0.831 29 A HN 0.196 nan 8.150 nan 0.000 0.444 30 L N -1.197 119.999 121.223 -0.045 0.000 2.013 30 L HA -0.225 4.119 4.340 0.006 0.000 0.212 30 L C 2.612 179.459 176.870 -0.038 0.000 1.073 30 L CA 1.453 56.272 54.840 -0.036 0.000 0.753 30 L CB -0.689 41.339 42.059 -0.051 0.000 0.890 30 L HN 0.463 nan 8.230 nan 0.000 0.432 31 L N 0.176 121.376 121.223 -0.038 0.000 1.989 31 L HA -0.269 4.074 4.340 0.006 0.000 0.211 31 L C 2.006 178.839 176.870 -0.061 0.000 1.071 31 L CA 2.015 56.822 54.840 -0.054 0.000 0.749 31 L CB -0.745 41.296 42.059 -0.029 0.000 0.890 31 L HN 0.184 nan 8.230 nan 0.000 0.431 32 D N -0.606 119.780 120.400 -0.022 0.000 2.126 32 D HA -0.186 4.458 4.640 0.006 0.000 0.190 32 D C 2.121 178.403 176.300 -0.029 0.000 1.001 32 D CA 1.659 55.654 54.000 -0.009 0.000 0.841 32 D CB -0.687 40.128 40.800 0.025 0.000 0.949 32 D HN 0.505 nan 8.370 nan 0.000 0.446 33 G N 0.080 108.866 108.800 -0.023 0.000 2.442 33 G HA2 -0.195 3.769 3.960 0.006 0.000 0.219 33 G HA3 -0.195 3.769 3.960 0.006 0.000 0.219 33 G C 1.629 176.486 174.900 -0.071 0.000 1.141 33 G CA 1.308 46.388 45.100 -0.033 0.000 0.763 33 G HN 0.418 nan 8.290 nan 0.000 0.554 34 A N 0.897 123.661 122.820 -0.093 0.000 1.855 34 A HA 0.048 4.371 4.320 0.006 0.000 0.215 34 A C 2.301 179.755 177.584 -0.218 0.000 1.191 34 A CA 1.893 53.845 52.037 -0.142 0.000 0.613 34 A CB -0.389 18.517 19.000 -0.157 0.000 0.829 34 A HN 0.345 nan 8.150 nan 0.000 0.442 35 K N -0.162 120.071 120.400 -0.277 0.000 2.063 35 K HA -0.142 4.182 4.320 0.006 0.000 0.208 35 K C 2.296 178.840 176.600 -0.093 0.000 1.048 35 K CA 1.251 57.324 56.287 -0.356 0.000 0.928 35 K CB -0.387 31.985 32.500 -0.213 0.000 0.713 35 K HN 0.448 nan 8.250 nan 0.000 0.442 36 A N 1.556 124.345 122.820 -0.052 0.000 1.883 36 A HA -0.161 4.162 4.320 0.006 0.000 0.217 36 A C 2.391 179.962 177.584 -0.021 0.000 1.186 36 A CA 2.004 54.033 52.037 -0.013 0.000 0.624 36 A CB -0.742 18.246 19.000 -0.020 0.000 0.822 36 A HN 0.361 nan 8.150 nan 0.000 0.444 37 A N -0.577 122.208 122.820 -0.059 0.000 1.969 37 A HA 0.050 4.373 4.320 0.006 0.000 0.218 37 A C 2.141 179.709 177.584 -0.026 0.000 1.169 37 A CA 1.390 53.388 52.037 -0.064 0.000 0.635 37 A CB -0.464 18.474 19.000 -0.103 0.000 0.810 37 A HN 0.477 nan 8.150 nan 0.000 0.445 38 L N -0.790 120.424 121.223 -0.014 0.000 2.131 38 L HA -0.093 4.250 4.340 0.006 0.000 0.206 38 L C 1.901 178.861 176.870 0.151 0.000 1.087 38 L CA 1.083 55.964 54.840 0.069 0.000 0.767 38 L CB -0.630 41.473 42.059 0.074 0.000 0.917 38 L HN 0.302 nan 8.230 nan 0.000 0.441 39 D N 0.178 120.686 120.400 0.179 0.000 2.117 39 D HA -0.217 4.426 4.640 0.006 0.000 0.198 39 D C 1.951 178.296 176.300 0.075 0.000 0.982 39 D CA 1.073 55.166 54.000 0.155 0.000 0.828 39 D CB 0.002 40.892 40.800 0.150 0.000 0.967 39 D HN 0.354 nan 8.370 nan 0.000 0.464 40 E N 0.437 120.666 120.200 0.048 0.000 2.209 40 E HA -0.137 4.216 4.350 0.006 0.000 0.196 40 E C 1.527 178.138 176.600 0.018 0.000 0.993 40 E CA 0.839 57.251 56.400 0.021 0.000 0.819 40 E CB 0.097 29.797 29.700 -0.001 0.000 0.745 40 E HN 0.147 nan 8.360 nan 0.000 0.477 41 A N -0.458 122.378 122.820 0.026 0.000 2.275 41 A HA 0.296 4.620 4.320 0.006 0.000 0.212 41 A C 1.549 179.152 177.584 0.031 0.000 1.201 41 A CA 0.808 52.859 52.037 0.023 0.000 0.843 41 A CB 0.058 19.070 19.000 0.020 0.000 0.873 41 A HN 0.387 nan 8.150 nan 0.000 0.492 42 G N -1.731 107.094 108.800 0.043 0.000 2.136 42 G HA2 0.098 4.061 3.960 0.006 0.000 0.242 42 G HA3 0.098 4.061 3.960 0.006 0.000 0.242 42 G C 0.338 175.267 174.900 0.049 0.000 0.989 42 G CA 0.341 45.463 45.100 0.038 0.000 0.682 42 G HN 1.557 nan 8.290 nan 0.000 0.522 43 A N 0.106 122.976 122.820 0.083 0.000 2.304 43 A HA 0.890 5.213 4.320 0.006 0.000 0.301 43 A C 0.794 178.463 177.584 0.142 0.000 1.132 43 A CA 0.825 52.927 52.037 0.108 0.000 0.819 43 A CB 0.733 19.803 19.000 0.116 0.000 1.094 43 A HN 1.609 nan 8.150 nan 0.000 0.492 44 T N -1.096 113.526 114.554 0.114 0.000 2.884 44 T HA 0.802 5.155 4.350 0.006 0.000 0.277 44 T C -0.494 174.258 174.700 0.086 0.000 0.976 44 T CA -0.171 61.919 62.100 -0.017 0.000 0.956 44 T CB 0.866 69.772 68.868 0.064 0.000 1.113 44 T HN 1.518 nan 8.240 nan 0.000 0.554 45 Y N -2.836 117.562 120.300 0.163 0.000 2.687 45 Y HA 0.644 5.197 4.550 0.005 0.000 0.338 45 Y C -1.962 173.981 175.900 0.071 0.000 1.189 45 Y CA -1.510 56.531 58.100 -0.097 0.000 1.097 45 Y CB 0.305 38.720 38.460 -0.074 0.000 1.342 45 Y HN 0.595 nan 8.280 nan 0.000 0.461 46 D N 1.013 121.555 120.400 0.237 0.000 2.342 46 D HA 0.658 5.301 4.640 0.006 0.000 0.243 46 D C -1.140 175.275 176.300 0.193 0.000 1.019 46 D CA -0.508 53.657 54.000 0.276 0.000 0.864 46 D CB 3.086 44.107 40.800 0.368 0.000 1.315 46 D HN 0.460 nan 8.370 nan 0.000 0.468 47 V N 1.284 121.300 119.914 0.169 0.000 2.540 47 V HA 0.511 4.634 4.120 0.006 0.000 0.302 47 V C 0.086 176.227 176.094 0.078 0.000 1.035 47 V CA -0.815 61.544 62.300 0.097 0.000 0.873 47 V CB 1.752 33.634 31.823 0.098 0.000 0.992 47 V HN 0.445 nan 8.190 nan 0.000 0.428 48 V N 1.325 121.268 119.914 0.047 0.000 2.823 48 V HA 0.827 4.951 4.120 0.006 0.000 0.312 48 V C -0.338 175.780 176.094 0.039 0.000 1.072 48 V CA -0.390 61.943 62.300 0.054 0.000 0.937 48 V CB 2.119 33.979 31.823 0.061 0.000 1.013 48 V HN 0.739 nan 8.190 nan 0.000 0.430 49 T N 3.286 117.867 114.554 0.046 0.000 2.829 49 T HA 0.750 5.104 4.350 0.006 0.000 0.280 49 T C -0.234 174.493 174.700 0.044 0.000 0.999 49 T CA -0.309 61.814 62.100 0.040 0.000 0.983 49 T CB 1.491 70.384 68.868 0.040 0.000 0.968 49 T HN 1.396 nan 8.240 nan 0.000 0.446 50 V N 1.909 121.844 119.914 0.036 0.000 3.046 50 V HA 0.702 4.825 4.120 0.006 0.000 0.316 50 V C -2.045 174.074 176.094 0.043 0.000 1.104 50 V CA -2.317 60.005 62.300 0.037 0.000 1.006 50 V CB 1.955 33.787 31.823 0.016 0.000 1.058 50 V HN 0.536 nan 8.190 nan 0.000 0.440 51 P HA 0.186 nan 4.420 nan 0.000 0.218 51 P C 0.614 177.945 177.300 0.051 0.000 1.152 51 P CA 1.501 64.634 63.100 0.055 0.000 0.826 51 P CB 0.358 32.085 31.700 0.044 0.000 0.790 52 G N -1.735 107.079 108.800 0.023 0.000 2.694 52 G HA2 0.473 4.436 3.960 0.006 0.000 0.290 52 G HA3 0.473 4.436 3.960 0.006 0.000 0.290 52 G C 0.711 175.608 174.900 -0.004 0.000 1.386 52 G CA 0.059 45.165 45.100 0.010 0.000 0.872 52 G HN 0.031 nan 8.290 nan 0.000 0.475 53 A N -0.176 122.640 122.820 -0.008 0.000 1.978 53 A HA 0.014 4.337 4.320 0.006 0.000 0.220 53 A C 2.245 179.800 177.584 -0.048 0.000 1.170 53 A CA 1.321 53.343 52.037 -0.025 0.000 0.636 53 A CB -0.503 18.482 19.000 -0.025 0.000 0.810 53 A HN 0.549 nan 8.150 nan 0.000 0.448 54 L N -1.024 120.170 121.223 -0.048 0.000 2.275 54 L HA -0.138 4.205 4.340 0.006 0.000 0.215 54 L C 1.965 178.791 176.870 -0.073 0.000 1.119 54 L CA 1.048 55.851 54.840 -0.061 0.000 0.790 54 L CB -0.375 41.652 42.059 -0.054 0.000 0.919 54 L HN 0.305 nan 8.230 nan 0.000 0.443 55 E N -0.245 119.916 120.200 -0.064 0.000 2.478 55 E HA 0.014 4.367 4.350 0.006 0.000 0.194 55 E C 2.062 178.580 176.600 -0.136 0.000 1.045 55 E CA 0.227 56.577 56.400 -0.085 0.000 0.868 55 E CB 0.072 29.751 29.700 -0.036 0.000 0.885 55 E HN 0.405 nan 8.360 nan 0.000 0.505 56 I N 1.137 121.637 120.570 -0.116 0.000 2.179 56 I HA -0.181 3.992 4.170 0.006 0.000 0.242 56 I C -0.762 175.230 176.117 -0.207 0.000 1.088 56 I CA 1.111 62.329 61.300 -0.137 0.000 1.357 56 I CB -1.374 36.568 38.000 -0.097 0.000 1.051 56 I HN 0.090 nan 8.210 nan 0.000 0.409 57 P HA -0.190 nan 4.420 nan 0.000 0.215 57 P C 1.545 178.648 177.300 -0.328 0.000 1.157 57 P CA 1.987 64.948 63.100 -0.232 0.000 0.874 57 P CB -0.021 31.576 31.700 -0.173 0.000 0.790 58 A N -1.234 121.359 122.820 -0.378 0.000 1.972 58 A HA -0.164 4.159 4.320 0.006 0.000 0.219 58 A C 2.190 179.102 177.584 -1.120 0.000 1.169 58 A CA 2.245 53.903 52.037 -0.633 0.000 0.635 58 A CB -1.831 16.841 19.000 -0.545 0.000 0.810 58 A HN 0.159 nan 8.150 nan 0.000 0.446 59 T N 0.534 114.626 114.554 -0.771 0.000 2.674 59 T HA -0.117 4.236 4.350 0.006 0.000 0.265 59 T C 1.807 176.276 174.700 -0.384 0.000 1.039 59 T CA 1.535 63.288 62.100 -0.579 0.000 1.150 59 T CB -0.443 68.294 68.868 -0.219 0.000 0.864 59 T HN 0.433 nan 8.240 nan 0.000 0.427 60 I N 1.178 121.518 120.570 -0.384 0.000 2.194 60 I HA -0.231 3.942 4.170 0.006 0.000 0.246 60 I C 2.811 178.693 176.117 -0.392 0.000 1.093 60 I CA 1.198 62.197 61.300 -0.500 0.000 1.355 60 I CB -0.503 37.071 38.000 -0.708 0.000 1.046 60 I HN 0.263 nan 8.210 nan 0.000 0.413 61 S N 0.641 116.122 115.700 -0.366 0.000 2.383 61 S HA -0.181 4.292 4.470 0.006 0.000 0.229 61 S C 2.026 176.634 174.600 0.013 0.000 1.030 61 S CA 1.474 59.550 58.200 -0.206 0.000 1.002 61 S CB -0.424 62.638 63.200 -0.231 0.000 0.829 61 S HN 0.398 nan 8.310 nan 0.000 0.467 62 F N 1.545 121.474 119.950 -0.034 0.000 2.102 62 F HA -0.084 4.444 4.527 0.001 0.000 0.298 62 F C 2.836 178.673 175.800 0.062 0.000 1.105 62 F CA 0.423 58.431 58.000 0.013 0.000 1.239 62 F CB -0.675 38.335 39.000 0.017 0.000 0.991 62 F HN 0.317 nan 8.300 nan 0.000 0.474 63 A N 1.225 124.206 122.820 0.269 0.000 1.849 63 A HA -0.223 4.101 4.320 0.006 0.000 0.217 63 A C 2.159 179.937 177.584 0.323 0.000 1.202 63 A CA 1.770 54.008 52.037 0.335 0.000 0.629 63 A CB -1.290 17.934 19.000 0.374 0.000 0.834 63 A HN 0.373 nan 8.150 nan 0.000 0.447 64 L N -0.480 120.885 121.223 0.237 0.000 2.021 64 L HA -0.282 4.061 4.340 0.006 0.000 0.215 64 L C 2.599 179.566 176.870 0.163 0.000 1.074 64 L CA 2.011 56.973 54.840 0.203 0.000 0.760 64 L CB -0.792 41.318 42.059 0.085 0.000 0.889 64 L HN 0.567 nan 8.230 nan 0.000 0.433 65 D N 0.131 120.621 120.400 0.150 0.000 2.084 65 D HA -0.164 4.479 4.640 0.006 0.000 0.194 65 D C 2.044 178.417 176.300 0.121 0.000 0.990 65 D CA 1.710 55.786 54.000 0.128 0.000 0.826 65 D CB -0.047 40.840 40.800 0.145 0.000 0.971 65 D HN 0.307 nan 8.370 nan 0.000 0.453 66 G N 0.629 109.519 108.800 0.149 0.000 2.442 66 G HA2 -0.214 3.749 3.960 0.006 0.000 0.219 66 G HA3 -0.214 3.749 3.960 0.006 0.000 0.219 66 G C 1.787 176.755 174.900 0.114 0.000 1.141 66 G CA 1.559 46.734 45.100 0.126 0.000 0.763 66 G HN 0.466 nan 8.290 nan 0.000 0.554 67 A N 1.287 124.193 122.820 0.143 0.000 1.883 67 A HA -0.121 4.203 4.320 0.006 0.000 0.217 67 A C 2.067 179.696 177.584 0.074 0.000 1.186 67 A CA 2.197 54.297 52.037 0.107 0.000 0.624 67 A CB -0.642 18.441 19.000 0.139 0.000 0.822 67 A HN 0.291 nan 8.150 nan 0.000 0.444 68 D N 0.440 120.887 120.400 0.079 0.000 2.271 68 D HA -0.101 4.542 4.640 0.006 0.000 0.207 68 D C 0.295 176.621 176.300 0.043 0.000 0.983 68 D CA 1.101 55.135 54.000 0.057 0.000 0.878 68 D CB -0.178 40.657 40.800 0.057 0.000 0.920 68 D HN 0.498 nan 8.370 nan 0.000 0.479 69 N N -0.503 118.224 118.700 0.044 0.000 2.546 69 N HA 0.256 4.999 4.740 0.006 0.000 0.286 69 N C 0.907 176.432 175.510 0.026 0.000 1.259 69 N CA 0.418 53.487 53.050 0.031 0.000 0.939 69 N CB 0.885 39.390 38.487 0.030 0.000 1.243 69 N HN 0.104 nan 8.380 nan 0.000 0.511 70 G N -0.432 108.382 108.800 0.023 0.000 2.155 70 G HA2 -0.246 3.717 3.960 0.006 0.000 0.257 70 G HA3 -0.246 3.717 3.960 0.006 0.000 0.257 70 G C 0.526 175.432 174.900 0.010 0.000 0.983 70 G CA 0.179 45.286 45.100 0.012 0.000 0.676 70 G HN 0.649 nan 8.290 nan 0.000 0.528 71 G N -0.943 107.873 108.800 0.027 0.000 2.580 71 G HA2 0.556 4.519 3.960 0.006 0.000 0.278 71 G HA3 0.556 4.519 3.960 0.006 0.000 0.278 71 G C 0.443 175.342 174.900 -0.002 0.000 1.212 71 G CA 0.404 45.523 45.100 0.032 0.000 0.939 71 G HN 0.684 nan 8.290 nan 0.000 0.513 72 T N 0.530 115.064 114.554 -0.034 0.000 2.849 72 T HA 0.071 4.424 4.350 0.006 0.000 0.289 72 T C 0.298 174.833 174.700 -0.274 0.000 1.010 72 T CA 0.791 62.767 62.100 -0.206 0.000 1.161 72 T CB 0.576 69.237 68.868 -0.345 0.000 0.989 72 T HN 0.510 nan 8.240 nan 0.000 0.523 73 E N 2.849 122.901 120.200 -0.246 0.000 2.089 73 E HA 0.285 4.638 4.350 0.006 0.000 0.284 73 E C -1.254 175.215 176.600 -0.220 0.000 1.023 73 E CA -0.348 55.973 56.400 -0.132 0.000 0.819 73 E CB 0.227 29.895 29.700 -0.053 0.000 1.076 73 E HN 0.525 nan 8.360 nan 0.000 0.396 74 Y N 2.707 123.020 120.300 0.021 0.000 2.323 74 Y HA 0.193 4.745 4.550 0.003 0.000 0.331 74 Y C 1.133 176.899 175.900 -0.223 0.000 1.092 74 Y CA -0.397 57.597 58.100 -0.177 0.000 1.150 74 Y CB 1.419 39.576 38.460 -0.504 0.000 1.200 74 Y HN 0.557 nan 8.280 nan 0.000 0.472 75 D N 1.572 121.935 120.400 -0.061 0.000 2.333 75 D HA 0.141 4.785 4.640 0.006 0.000 0.208 75 D C 0.724 176.955 176.300 -0.115 0.000 0.984 75 D CA 0.714 54.687 54.000 -0.046 0.000 0.873 75 D CB 0.657 41.457 40.800 -0.001 0.000 0.935 75 D HN 0.773 nan 8.370 nan 0.000 0.521 76 G N -0.349 108.251 108.800 -0.333 0.000 2.559 76 G HA2 0.481 4.444 3.960 0.006 0.000 0.291 76 G HA3 0.481 4.444 3.960 0.006 0.000 0.291 76 G C -1.845 172.623 174.900 -0.720 0.000 1.424 76 G CA -0.801 44.105 45.100 -0.324 0.000 0.786 76 G HN -0.050 nan 8.290 nan 0.000 0.485 77 F N -0.916 119.022 119.950 -0.020 0.000 2.599 77 F HA 0.695 5.225 4.527 0.006 0.000 0.311 77 F C -0.156 175.604 175.800 -0.067 0.000 1.076 77 F CA -1.036 56.916 58.000 -0.079 0.000 0.937 77 F CB 2.787 41.727 39.000 -0.100 0.000 1.282 77 F HN 0.304 nan 8.300 nan 0.000 0.460 78 V N 1.975 121.939 119.914 0.083 0.000 2.443 78 V HA 0.763 4.886 4.120 0.006 0.000 0.293 78 V C -0.497 175.604 176.094 0.010 0.000 1.021 78 V CA -0.931 61.383 62.300 0.022 0.000 0.848 78 V CB 1.377 33.176 31.823 -0.040 0.000 0.998 78 V HN 0.922 nan 8.190 nan 0.000 0.424 79 A N 6.652 129.475 122.820 0.005 0.000 2.276 79 A HA 0.919 5.242 4.320 0.006 0.000 0.316 79 A C -0.777 176.793 177.584 -0.023 0.000 1.229 79 A CA -0.374 51.653 52.037 -0.018 0.000 0.851 79 A CB 0.537 19.518 19.000 -0.031 0.000 1.165 79 A HN 0.809 nan 8.150 nan 0.000 0.513 80 L N 2.183 123.390 121.223 -0.026 0.000 2.381 80 L HA 0.883 5.226 4.340 0.006 0.000 0.268 80 L C 0.389 177.247 176.870 -0.019 0.000 0.997 80 L CA -0.494 54.330 54.840 -0.026 0.000 0.818 80 L CB 2.556 44.597 42.059 -0.030 0.000 1.310 80 L HN 0.944 nan 8.230 nan 0.000 0.416 81 G N 0.362 109.149 108.800 -0.022 0.000 2.466 81 G HA2 0.558 4.522 3.960 0.006 0.000 0.291 81 G HA3 0.558 4.522 3.960 0.006 0.000 0.291 81 G C -1.649 173.237 174.900 -0.023 0.000 1.460 81 G CA -0.386 44.711 45.100 -0.004 0.000 0.791 81 G HN 0.329 nan 8.290 nan 0.000 0.505 82 T N 0.276 114.832 114.554 0.003 0.000 2.949 82 T HA 0.516 4.870 4.350 0.006 0.000 0.300 82 T C -0.780 173.919 174.700 -0.001 0.000 0.988 82 T CA -0.371 61.697 62.100 -0.053 0.000 0.993 82 T CB 1.671 70.451 68.868 -0.147 0.000 0.984 82 T HN 0.639 nan 8.240 nan 0.000 0.442 83 V N 5.241 125.142 119.914 -0.022 0.000 2.313 83 V HA 0.446 4.570 4.120 0.006 0.000 0.278 83 V C -0.079 176.013 176.094 -0.003 0.000 1.017 83 V CA -0.738 61.589 62.300 0.045 0.000 0.823 83 V CB 0.734 32.582 31.823 0.042 0.000 1.010 83 V HN 0.803 nan 8.190 nan 0.000 0.443 84 I N 4.946 125.516 120.570 0.001 0.000 2.297 84 I HA 0.410 4.583 4.170 0.006 0.000 0.291 84 I C 0.824 176.803 176.117 -0.229 0.000 1.033 84 I CA -0.422 60.807 61.300 -0.118 0.000 1.253 84 I CB 0.721 38.609 38.000 -0.186 0.000 1.396 84 I HN 0.551 nan 8.210 nan 0.000 0.476 85 R N 5.525 125.870 120.500 -0.259 0.000 2.446 85 R HA 0.137 4.480 4.340 0.006 0.000 0.325 85 R C 0.558 176.473 176.300 -0.641 0.000 0.997 85 R CA 0.189 56.022 56.100 -0.445 0.000 1.010 85 R CB 0.306 30.467 30.300 -0.231 0.000 0.946 85 R HN 0.882 nan 8.270 nan 0.000 0.422 86 G N 3.037 111.049 108.800 -1.313 0.000 3.229 86 G HA2 -0.036 3.928 3.960 0.006 0.000 0.165 86 G HA3 -0.036 3.928 3.960 0.006 0.000 0.165 86 G C 0.146 174.824 174.900 -0.370 0.000 1.753 86 G CA -0.191 44.443 45.100 -0.776 0.000 1.054 86 G HN 0.725 nan 8.290 nan 0.000 0.544 87 E N -0.743 119.363 120.200 -0.158 0.000 2.415 87 E HA 0.124 4.477 4.350 0.006 0.000 0.197 87 E C 0.502 177.190 176.600 0.146 0.000 1.007 87 E CA 0.183 56.591 56.400 0.014 0.000 0.890 87 E CB 0.487 30.213 29.700 0.044 0.000 0.891 87 E HN 0.244 nan 8.360 nan 0.000 0.496 88 T N -0.402 114.333 114.554 0.302 0.000 2.881 88 T HA 0.143 4.496 4.350 0.006 0.000 0.278 88 T C -0.045 175.014 174.700 0.600 0.000 0.982 88 T CA -0.427 61.950 62.100 0.461 0.000 0.989 88 T CB 0.698 69.870 68.868 0.506 0.000 1.058 88 T HN -0.002 nan 8.240 nan 0.000 0.529 89 Y N -0.007 120.461 120.300 0.279 0.000 2.457 89 Y HA 0.125 4.678 4.550 0.005 0.000 0.263 89 Y C 1.908 177.919 175.900 0.185 0.000 1.164 89 Y CA 0.161 58.391 58.100 0.216 0.000 1.274 89 Y CB -0.053 38.467 38.460 0.100 0.000 1.097 89 Y HN 0.680 nan 8.280 nan 0.000 0.523 90 H N -0.343 118.806 119.070 0.132 0.000 2.787 90 H HA 0.031 4.591 4.556 0.006 0.000 0.302 90 H C -0.035 175.015 175.328 -0.462 0.000 1.098 90 H CA 0.611 56.549 56.048 -0.184 0.000 1.192 90 H CB -0.526 29.058 29.762 -0.296 0.000 1.316 90 H HN 0.295 nan 8.280 nan 0.000 0.590 91 F N -1.430 118.516 119.950 -0.007 0.000 2.699 91 F HA 0.100 4.631 4.527 0.006 0.000 0.295 91 F C 1.942 177.665 175.800 -0.128 0.000 1.052 91 F CA -0.406 57.568 58.000 -0.042 0.000 1.239 91 F CB 0.454 39.431 39.000 -0.038 0.000 1.018 91 F HN 0.097 nan 8.300 nan 0.000 0.627 92 D N 0.936 121.330 120.400 -0.010 0.000 2.224 92 D HA -0.022 4.621 4.640 0.006 0.000 0.205 92 D C 2.304 178.531 176.300 -0.121 0.000 0.965 92 D CA 1.099 55.024 54.000 -0.125 0.000 0.852 92 D CB 0.153 40.777 40.800 -0.293 0.000 0.947 92 D HN 0.273 nan 8.370 nan 0.000 0.494 93 I N 0.697 121.173 120.570 -0.157 0.000 2.133 93 I HA -0.222 3.951 4.170 0.006 0.000 0.238 93 I C 2.519 178.532 176.117 -0.173 0.000 1.074 93 I CA 0.661 61.847 61.300 -0.191 0.000 1.342 93 I CB -0.360 37.438 38.000 -0.336 0.000 1.053 93 I HN -0.147 nan 8.210 nan 0.000 0.404 94 V N 0.183 119.978 119.914 -0.199 0.000 2.282 94 V HA -0.343 3.780 4.120 0.006 0.000 0.249 94 V C 2.631 178.675 176.094 -0.083 0.000 1.057 94 V CA 2.362 64.585 62.300 -0.128 0.000 1.032 94 V CB -0.787 30.979 31.823 -0.094 0.000 0.645 94 V HN 0.461 nan 8.190 nan 0.000 0.447 95 S N -0.238 115.422 115.700 -0.067 0.000 2.356 95 S HA -0.240 4.233 4.470 0.006 0.000 0.223 95 S C 1.849 176.407 174.600 -0.070 0.000 1.032 95 S CA 2.262 60.426 58.200 -0.059 0.000 1.005 95 S CB -0.563 62.605 63.200 -0.054 0.000 0.867 95 S HN 0.745 nan 8.310 nan 0.000 0.449 96 N N 0.116 118.770 118.700 -0.077 0.000 2.058 96 N HA -0.094 4.649 4.740 0.006 0.000 0.191 96 N C 1.648 177.117 175.510 -0.068 0.000 1.037 96 N CA 1.371 54.378 53.050 -0.071 0.000 0.848 96 N CB -0.124 38.321 38.487 -0.071 0.000 1.021 96 N HN 0.339 nan 8.380 nan 0.000 0.422 97 E N 0.504 120.658 120.200 -0.076 0.000 2.268 97 E HA -0.089 4.264 4.350 0.006 0.000 0.195 97 E C 2.121 178.678 176.600 -0.071 0.000 0.995 97 E CA 0.697 57.053 56.400 -0.072 0.000 0.836 97 E CB -0.208 29.444 29.700 -0.079 0.000 0.763 97 E HN 0.429 nan 8.360 nan 0.000 0.491 98 S N -0.167 115.490 115.700 -0.071 0.000 2.377 98 S HA -0.109 4.364 4.470 0.006 0.000 0.223 98 S C 2.365 176.924 174.600 -0.068 0.000 1.030 98 S CA 0.807 58.964 58.200 -0.071 0.000 0.970 98 S CB -0.711 62.450 63.200 -0.065 0.000 0.830 98 S HN 0.376 nan 8.310 nan 0.000 0.473 99 C N 2.416 121.678 119.300 -0.063 0.000 2.440 99 C HA 0.109 4.572 4.460 0.006 0.000 0.278 99 C C 2.998 177.954 174.990 -0.057 0.000 1.295 99 C CA 1.203 60.186 59.018 -0.059 0.000 1.738 99 C CB -1.369 26.337 27.740 -0.058 0.000 1.987 99 C HN 0.730 nan 8.230 nan 0.000 0.492 100 R N 0.698 121.164 120.500 -0.057 0.000 2.073 100 R HA -0.070 4.273 4.340 0.006 0.000 0.234 100 R C 2.335 178.601 176.300 -0.058 0.000 1.134 100 R CA 1.913 57.981 56.100 -0.053 0.000 0.952 100 R CB -0.625 29.644 30.300 -0.052 0.000 0.850 100 R HN 0.529 nan 8.270 nan 0.000 0.433 101 A N 1.221 124.001 122.820 -0.066 0.000 1.933 101 A HA -0.108 4.215 4.320 0.006 0.000 0.218 101 A C 2.245 179.778 177.584 -0.084 0.000 1.175 101 A CA 1.151 53.142 52.037 -0.076 0.000 0.628 101 A CB -0.476 18.473 19.000 -0.085 0.000 0.814 101 A HN 0.375 nan 8.150 nan 0.000 0.444 102 L N -0.911 120.263 121.223 -0.082 0.000 2.027 102 L HA -0.139 4.204 4.340 0.006 0.000 0.206 102 L C 2.815 179.645 176.870 -0.067 0.000 1.074 102 L CA 1.758 56.547 54.840 -0.085 0.000 0.745 102 L CB -0.857 41.158 42.059 -0.074 0.000 0.898 102 L HN 0.361 nan 8.230 nan 0.000 0.433 103 T N -0.705 113.817 114.554 -0.054 0.000 2.720 103 T HA -0.212 4.141 4.350 0.006 0.000 0.268 103 T C 1.338 176.011 174.700 -0.044 0.000 1.037 103 T CA 1.818 63.893 62.100 -0.043 0.000 1.144 103 T CB -0.309 68.536 68.868 -0.039 0.000 0.864 103 T HN 0.328 nan 8.240 nan 0.000 0.444 104 D N 0.717 121.087 120.400 -0.051 0.000 2.097 104 D HA -0.023 4.620 4.640 0.006 0.000 0.197 104 D C 1.922 178.189 176.300 -0.055 0.000 0.984 104 D CA 0.408 54.378 54.000 -0.049 0.000 0.826 104 D CB -0.472 40.298 40.800 -0.050 0.000 0.973 104 D HN 0.119 nan 8.370 nan 0.000 0.460 105 L N 0.768 121.948 121.223 -0.073 0.000 2.079 105 L HA -0.168 4.175 4.340 0.006 0.000 0.210 105 L C 2.143 178.970 176.870 -0.072 0.000 1.081 105 L CA 1.804 56.590 54.840 -0.090 0.000 0.752 105 L CB -0.884 41.092 42.059 -0.139 0.000 0.896 105 L HN 0.105 nan 8.230 nan 0.000 0.433 106 S N -2.119 113.547 115.700 -0.056 0.000 2.383 106 S HA -0.129 4.345 4.470 0.006 0.000 0.227 106 S C 1.889 176.479 174.600 -0.016 0.000 1.026 106 S CA 1.344 59.530 58.200 -0.023 0.000 0.981 106 S CB -0.942 62.252 63.200 -0.010 0.000 0.818 106 S HN 0.233 nan 8.310 nan 0.000 0.472 107 V N 1.755 121.653 119.914 -0.027 0.000 2.346 107 V HA -0.021 4.102 4.120 0.006 0.000 0.244 107 V C 2.898 178.978 176.094 -0.024 0.000 1.037 107 V CA 2.016 64.300 62.300 -0.027 0.000 1.029 107 V CB -0.844 30.961 31.823 -0.031 0.000 0.663 107 V HN 0.488 nan 8.190 nan 0.000 0.454 108 E N 0.559 120.742 120.200 -0.029 0.000 2.077 108 E HA -0.203 4.151 4.350 0.006 0.000 0.193 108 E C 2.020 178.610 176.600 -0.016 0.000 0.989 108 E CA 1.450 57.835 56.400 -0.025 0.000 0.800 108 E CB -0.080 29.600 29.700 -0.033 0.000 0.746 108 E HN 0.515 nan 8.360 nan 0.000 0.452 109 E N -0.337 119.853 120.200 -0.017 0.000 2.474 109 E HA 0.137 4.490 4.350 0.006 0.000 0.195 109 E C -0.246 176.368 176.600 0.024 0.000 1.039 109 E CA 0.318 56.719 56.400 0.002 0.000 0.881 109 E CB 0.449 30.143 29.700 -0.011 0.000 0.970 109 E HN 0.043 nan 8.360 nan 0.000 0.486 110 S N 0.832 116.542 115.700 0.015 0.000 3.608 110 S HA -0.190 4.284 4.470 0.006 0.000 0.382 110 S C 0.345 174.982 174.600 0.063 0.000 0.945 110 S CA 0.733 58.949 58.200 0.026 0.000 1.256 110 S CB -2.176 61.036 63.200 0.021 0.000 0.913 110 S HN 0.455 nan 8.310 nan 0.000 0.518 111 I N -2.687 117.931 120.570 0.080 0.000 2.957 111 I HA 0.935 5.109 4.170 0.006 0.000 0.310 111 I C 0.061 176.265 176.117 0.146 0.000 1.063 111 I CA -1.608 59.784 61.300 0.153 0.000 1.033 111 I CB 2.030 40.178 38.000 0.247 0.000 1.230 111 I HN 0.156 nan 8.210 nan 0.000 0.447 112 A N 4.853 127.783 122.820 0.182 0.000 2.302 112 A HA 0.743 5.066 4.320 0.006 0.000 0.295 112 A C -0.475 177.226 177.584 0.196 0.000 1.235 112 A CA -0.307 51.816 52.037 0.143 0.000 0.876 112 A CB -0.163 18.898 19.000 0.101 0.000 1.133 112 A HN 0.640 nan 8.150 nan 0.000 0.533 113 I N 2.584 123.235 120.570 0.135 0.000 2.466 113 I HA 0.413 4.586 4.170 0.006 0.000 0.289 113 I C 0.652 176.815 176.117 0.076 0.000 1.026 113 I CA -0.551 60.828 61.300 0.131 0.000 1.078 113 I CB 2.326 40.368 38.000 0.070 0.000 1.249 113 I HN 0.700 nan 8.210 nan 0.000 0.429 114 G N 4.066 112.908 108.800 0.070 0.000 2.320 114 G HA2 0.153 4.116 3.960 0.006 0.000 0.300 114 G HA3 0.153 4.116 3.960 0.006 0.000 0.300 114 G C -0.420 174.498 174.900 0.030 0.000 1.126 114 G CA -0.350 44.777 45.100 0.046 0.000 0.896 114 G HN 0.576 nan 8.290 nan 0.000 0.436 115 N N 2.104 120.816 118.700 0.020 0.000 2.469 115 N HA 0.227 4.970 4.740 0.006 0.000 0.239 115 N C 0.877 176.386 175.510 -0.002 0.000 1.053 115 N CA -0.258 52.791 53.050 -0.001 0.000 0.937 115 N CB 1.309 39.788 38.487 -0.014 0.000 1.163 115 N HN 0.436 nan 8.380 nan 0.000 0.509 116 G N 3.530 112.326 108.800 -0.007 0.000 3.805 116 G HA2 0.211 4.174 3.960 0.006 0.000 0.290 116 G HA3 0.211 4.174 3.960 0.006 0.000 0.290 116 G C 0.455 175.336 174.900 -0.031 0.000 1.077 116 G CA -0.280 44.815 45.100 -0.007 0.000 0.852 116 G HN 0.574 nan 8.290 nan 0.000 0.531 117 I N 1.968 122.513 120.570 -0.042 0.000 2.363 117 I HA 0.185 4.358 4.170 0.006 0.000 0.292 117 I C 0.016 176.086 176.117 -0.079 0.000 1.075 117 I CA -0.158 61.110 61.300 -0.053 0.000 1.333 117 I CB 1.115 39.084 38.000 -0.051 0.000 1.415 117 I HN -0.106 nan 8.210 nan 0.000 0.502 118 L N 6.731 127.898 121.223 -0.094 0.000 2.305 118 L HA 0.345 4.689 4.340 0.006 0.000 0.281 118 L C 0.109 176.892 176.870 -0.145 0.000 1.085 118 L CA -0.119 54.631 54.840 -0.149 0.000 0.813 118 L CB 1.020 42.982 42.059 -0.162 0.000 1.157 118 L HN 0.529 nan 8.230 nan 0.000 0.436 119 T N 3.113 117.560 114.554 -0.179 0.000 3.064 119 T HA 0.395 4.748 4.350 0.006 0.000 0.367 119 T C -0.067 174.530 174.700 -0.171 0.000 1.202 119 T CA -0.446 61.569 62.100 -0.141 0.000 1.133 119 T CB 0.836 69.635 68.868 -0.115 0.000 1.074 119 T HN 0.382 nan 8.240 nan 0.000 0.519 120 V N 0.981 120.802 119.914 -0.155 0.000 3.193 120 V HA 0.710 4.833 4.120 0.006 0.000 0.320 120 V C 1.247 177.280 176.094 -0.101 0.000 1.112 120 V CA -0.764 61.461 62.300 -0.124 0.000 1.026 120 V CB 1.823 33.596 31.823 -0.082 0.000 1.128 120 V HN 0.469 nan 8.190 nan 0.000 0.452 121 E N 1.363 121.522 120.200 -0.069 0.000 2.140 121 E HA 0.102 4.456 4.350 0.006 0.000 0.191 121 E C 0.488 177.037 176.600 -0.084 0.000 0.973 121 E CA 1.308 57.662 56.400 -0.077 0.000 0.829 121 E CB 0.035 29.708 29.700 -0.046 0.000 0.781 121 E HN 1.032 nan 8.360 nan 0.000 0.466 122 N N -1.884 116.783 118.700 -0.054 0.000 2.697 122 N HA 0.118 4.861 4.740 0.006 0.000 0.272 122 N C 0.390 175.880 175.510 -0.033 0.000 1.381 122 N CA -0.467 52.557 53.050 -0.044 0.000 0.797 122 N CB 0.427 38.908 38.487 -0.011 0.000 1.523 122 N HN -0.102 nan 8.380 nan 0.000 0.518 123 E N -0.181 120.014 120.200 -0.007 0.000 2.051 123 E HA -0.284 4.069 4.350 0.006 0.000 0.192 123 E C 1.169 177.863 176.600 0.156 0.000 0.991 123 E CA 1.205 57.621 56.400 0.027 0.000 0.799 123 E CB -0.031 29.735 29.700 0.111 0.000 0.748 123 E HN 0.734 nan 8.360 nan 0.000 0.449 124 E N -0.180 120.114 120.200 0.156 0.000 2.086 124 E HA -0.287 4.066 4.350 0.006 0.000 0.200 124 E C 2.173 178.873 176.600 0.166 0.000 1.012 124 E CA 1.617 58.123 56.400 0.176 0.000 0.812 124 E CB 0.061 29.813 29.700 0.086 0.000 0.743 124 E HN 0.265 nan 8.360 nan 0.000 0.453 125 Q N -0.254 119.609 119.800 0.105 0.000 2.167 125 Q HA -0.109 4.235 4.340 0.006 0.000 0.202 125 Q C 2.085 178.195 176.000 0.185 0.000 0.970 125 Q CA 1.228 57.106 55.803 0.124 0.000 0.855 125 Q CB -0.433 28.385 28.738 0.133 0.000 0.911 125 Q HN 0.395 nan 8.270 nan 0.000 0.438 126 A N -0.011 122.847 122.820 0.063 0.000 1.883 126 A HA -0.193 4.130 4.320 0.006 0.000 0.217 126 A C 1.904 179.432 177.584 -0.093 0.000 1.186 126 A CA 1.430 53.420 52.037 -0.079 0.000 0.624 126 A CB -1.169 17.647 19.000 -0.308 0.000 0.822 126 A HN 0.473 nan 8.150 nan 0.000 0.444 127 W N -0.398 120.908 121.300 0.011 0.000 2.374 127 W HA -0.086 4.578 4.660 0.007 0.000 0.288 127 W C 2.199 178.713 176.519 -0.007 0.000 1.218 127 W CA 1.192 58.541 57.345 0.005 0.000 1.245 127 W CB -0.385 29.071 29.460 -0.005 0.000 1.126 127 W HN 0.136 nan 8.180 nan 0.000 0.545 128 V N -0.555 119.454 119.914 0.160 0.000 2.515 128 V HA -0.287 3.836 4.120 0.006 0.000 0.250 128 V C 2.014 178.035 176.094 -0.122 0.000 1.058 128 V CA 1.708 63.998 62.300 -0.016 0.000 1.064 128 V CB -0.824 30.916 31.823 -0.140 0.000 0.675 128 V HN 0.304 nan 8.190 nan 0.000 0.461 129 H N -0.571 118.518 119.070 0.032 0.000 2.486 129 H HA 0.244 4.803 4.556 0.006 0.000 0.287 129 H C 2.315 177.650 175.328 0.011 0.000 1.010 129 H CA 1.243 57.296 56.048 0.008 0.000 1.324 129 H CB 0.143 29.884 29.762 -0.036 0.000 1.446 129 H HN 0.459 nan 8.280 nan 0.000 0.537 130 A N 1.768 124.636 122.820 0.079 0.000 1.854 130 A HA -0.052 4.272 4.320 0.006 0.000 0.214 130 A C 1.333 178.957 177.584 0.066 0.000 1.192 130 A CA 0.171 52.206 52.037 -0.003 0.000 0.611 130 A CB -0.307 18.561 19.000 -0.219 0.000 0.832 130 A HN 0.195 nan 8.150 nan 0.000 0.442 131 R N 0.360 120.947 120.500 0.145 0.000 2.538 131 R HA 0.062 4.405 4.340 0.006 0.000 0.282 131 R C 1.407 177.771 176.300 0.107 0.000 1.009 131 R CA 0.457 56.656 56.100 0.165 0.000 1.063 131 R CB 0.329 30.753 30.300 0.206 0.000 0.945 131 R HN 0.683 nan 8.270 nan 0.000 0.414 132 R N 2.082 122.631 120.500 0.081 0.000 2.148 132 R HA -0.148 4.196 4.340 0.006 0.000 0.227 132 R C 0.486 176.815 176.300 0.048 0.000 1.103 132 R CA 1.454 57.584 56.100 0.050 0.000 0.983 132 R CB -0.039 30.274 30.300 0.022 0.000 0.874 132 R HN 0.538 nan 8.270 nan 0.000 0.451 133 E N 1.045 121.278 120.200 0.055 0.000 2.268 133 E HA -0.050 4.303 4.350 0.006 0.000 0.195 133 E C 0.604 177.234 176.600 0.050 0.000 0.995 133 E CA 1.011 57.437 56.400 0.044 0.000 0.836 133 E CB -0.009 29.714 29.700 0.039 0.000 0.763 133 E HN 0.415 nan 8.360 nan 0.000 0.491 134 D N 0.138 120.577 120.400 0.065 0.000 2.772 134 D HA 0.141 4.785 4.640 0.006 0.000 0.255 134 D C 1.053 177.405 176.300 0.086 0.000 1.206 134 D CA -0.123 53.910 54.000 0.055 0.000 1.126 134 D CB 0.274 41.100 40.800 0.043 0.000 1.012 134 D HN -0.125 nan 8.370 nan 0.000 0.322 135 K N 0.734 121.177 120.400 0.072 0.000 2.487 135 K HA -0.044 4.279 4.320 0.006 0.000 0.192 135 K C -0.216 176.597 176.600 0.355 0.000 1.027 135 K CA 0.027 56.398 56.287 0.140 0.000 1.054 135 K CB 0.068 32.559 32.500 -0.015 0.000 0.824 135 K HN 0.208 nan 8.250 nan 0.000 0.510 136 D N 1.670 122.220 120.400 0.250 0.000 2.706 136 D HA -0.180 4.463 4.640 0.006 0.000 0.230 136 D C 0.731 177.258 176.300 0.378 0.000 1.184 136 D CA 0.528 54.662 54.000 0.223 0.000 0.628 136 D CB -0.291 40.549 40.800 0.067 0.000 1.019 136 D HN 0.006 nan 8.370 nan 0.000 0.415 137 K N -0.625 119.967 120.400 0.320 0.000 2.113 137 K HA -0.093 4.231 4.320 0.006 0.000 0.208 137 K C 2.156 178.869 176.600 0.189 0.000 1.047 137 K CA 1.374 57.830 56.287 0.282 0.000 0.928 137 K CB -0.733 31.858 32.500 0.152 0.000 0.716 137 K HN 0.469 nan 8.250 nan 0.000 0.446 138 G N 0.674 109.534 108.800 0.100 0.000 2.418 138 G HA2 -0.208 3.755 3.960 0.006 0.000 0.217 138 G HA3 -0.208 3.755 3.960 0.006 0.000 0.217 138 G C 1.730 176.634 174.900 0.007 0.000 1.158 138 G CA 1.097 46.215 45.100 0.030 0.000 0.771 138 G HN 0.429 nan 8.290 nan 0.000 0.545 139 G N 0.270 109.059 108.800 -0.019 0.000 2.402 139 G HA2 -0.106 3.857 3.960 0.006 0.000 0.216 139 G HA3 -0.106 3.857 3.960 0.006 0.000 0.216 139 G C 1.621 176.431 174.900 -0.149 0.000 1.162 139 G CA 0.593 45.617 45.100 -0.127 0.000 0.777 139 G HN 0.371 nan 8.290 nan 0.000 0.539 140 F N 1.669 121.618 119.950 -0.003 0.000 2.171 140 F HA 0.027 4.557 4.527 0.005 0.000 0.300 140 F C 3.038 178.835 175.800 -0.005 0.000 1.090 140 F CA 0.945 58.946 58.000 0.001 0.000 1.293 140 F CB -0.066 38.940 39.000 0.009 0.000 1.013 140 F HN 0.239 nan 8.300 nan 0.000 0.486 141 A N -0.033 122.882 122.820 0.158 0.000 1.898 141 A HA -0.072 4.252 4.320 0.006 0.000 0.216 141 A C 2.382 179.988 177.584 0.037 0.000 1.181 141 A CA 1.636 53.721 52.037 0.080 0.000 0.620 141 A CB -1.251 17.775 19.000 0.044 0.000 0.819 141 A HN 0.305 nan 8.150 nan 0.000 0.442 142 A N -0.365 122.455 122.820 -0.000 0.000 1.877 142 A HA -0.153 4.171 4.320 0.006 0.000 0.216 142 A C 2.254 179.830 177.584 -0.014 0.000 1.186 142 A CA 1.642 53.660 52.037 -0.032 0.000 0.620 142 A CB -0.461 18.494 19.000 -0.075 0.000 0.822 142 A HN 0.516 nan 8.150 nan 0.000 0.443 143 R N -0.656 119.832 120.500 -0.020 0.000 2.081 143 R HA -0.083 4.260 4.340 0.006 0.000 0.235 143 R C 2.505 178.826 176.300 0.036 0.000 1.131 143 R CA 1.240 57.334 56.100 -0.010 0.000 0.960 143 R CB -0.461 29.809 30.300 -0.051 0.000 0.856 143 R HN 0.521 nan 8.270 nan 0.000 0.436 144 A N 1.001 123.862 122.820 0.068 0.000 1.892 144 A HA -0.225 4.098 4.320 0.006 0.000 0.218 144 A C 2.346 179.964 177.584 0.056 0.000 1.188 144 A CA 2.001 54.084 52.037 0.075 0.000 0.631 144 A CB -0.887 18.163 19.000 0.084 0.000 0.822 144 A HN 0.454 nan 8.150 nan 0.000 0.447 145 A N -0.453 122.394 122.820 0.045 0.000 1.883 145 A HA -0.066 4.257 4.320 0.006 0.000 0.217 145 A C 2.213 179.818 177.584 0.036 0.000 1.186 145 A CA 1.579 53.641 52.037 0.042 0.000 0.624 145 A CB -0.645 18.370 19.000 0.025 0.000 0.822 145 A HN 0.489 nan 8.150 nan 0.000 0.444 146 L N -0.814 120.425 121.223 0.027 0.000 2.012 146 L HA -0.193 4.151 4.340 0.006 0.000 0.210 146 L C 2.868 179.760 176.870 0.036 0.000 1.073 146 L CA 1.889 56.745 54.840 0.026 0.000 0.748 146 L CB -1.074 40.996 42.059 0.018 0.000 0.891 146 L HN 0.367 nan 8.230 nan 0.000 0.431 147 T N -0.348 114.230 114.554 0.041 0.000 2.635 147 T HA -0.238 4.115 4.350 0.006 0.000 0.267 147 T C 1.938 176.676 174.700 0.063 0.000 1.040 147 T CA 1.495 63.625 62.100 0.050 0.000 1.156 147 T CB -0.171 68.731 68.868 0.057 0.000 0.863 147 T HN 0.141 nan 8.240 nan 0.000 0.430 148 M N 0.368 120.008 119.600 0.067 0.000 2.202 148 M HA 0.044 4.527 4.480 0.006 0.000 0.262 148 M C 2.286 178.637 176.300 0.084 0.000 1.063 148 M CA 1.178 56.526 55.300 0.081 0.000 1.097 148 M CB -1.216 31.429 32.600 0.075 0.000 1.382 148 M HN 0.303 nan 8.290 nan 0.000 0.413 149 I N -0.534 120.075 120.570 0.065 0.000 2.202 149 I HA -0.174 3.999 4.170 0.006 0.000 0.242 149 I C 2.555 178.707 176.117 0.060 0.000 1.091 149 I CA 1.249 62.585 61.300 0.059 0.000 1.368 149 I CB -0.890 37.133 38.000 0.038 0.000 1.058 149 I HN 0.306 nan 8.210 nan 0.000 0.410 150 G N 1.219 110.049 108.800 0.049 0.000 2.446 150 G HA2 -0.218 3.746 3.960 0.006 0.000 0.217 150 G HA3 -0.218 3.746 3.960 0.006 0.000 0.217 150 G C 1.698 176.624 174.900 0.044 0.000 1.168 150 G CA 0.574 45.695 45.100 0.035 0.000 0.771 150 G HN 0.252 nan 8.290 nan 0.000 0.551 151 L N -0.245 121.029 121.223 0.084 0.000 2.046 151 L HA -0.063 4.280 4.340 0.006 0.000 0.208 151 L C 2.953 179.979 176.870 0.260 0.000 1.077 151 L CA 1.368 56.303 54.840 0.159 0.000 0.747 151 L CB -0.398 41.809 42.059 0.246 0.000 0.896 151 L HN 0.210 nan 8.230 nan 0.000 0.432 152 R N 0.432 121.049 120.500 0.194 0.000 2.120 152 R HA -0.171 4.172 4.340 0.006 0.000 0.234 152 R C 2.275 178.665 176.300 0.149 0.000 1.123 152 R CA 1.352 57.562 56.100 0.184 0.000 0.975 152 R CB 0.068 30.441 30.300 0.121 0.000 0.866 152 R HN 0.289 nan 8.270 nan 0.000 0.446 153 K N 0.071 120.526 120.400 0.092 0.000 2.044 153 K HA -0.124 4.199 4.320 0.006 0.000 0.204 153 K C 2.046 178.658 176.600 0.020 0.000 1.049 153 K CA 1.160 57.477 56.287 0.051 0.000 0.945 153 K CB -0.054 32.462 32.500 0.026 0.000 0.724 153 K HN 0.064 nan 8.250 nan 0.000 0.440 154 K N 0.599 120.977 120.400 -0.036 0.000 2.020 154 K HA -0.165 4.158 4.320 0.006 0.000 0.212 154 K C 1.720 178.193 176.600 -0.212 0.000 1.050 154 K CA 1.738 57.915 56.287 -0.183 0.000 0.929 154 K CB -0.164 32.125 32.500 -0.353 0.000 0.714 154 K HN 0.020 nan 8.250 nan 0.000 0.443 155 F N 0.145 120.104 119.950 0.015 0.000 2.699 155 F HA 0.129 4.660 4.527 0.007 0.000 0.298 155 F C 1.362 177.171 175.800 0.015 0.000 1.154 155 F CA 0.735 58.743 58.000 0.014 0.000 1.457 155 F CB 0.171 39.180 39.000 0.015 0.000 1.106 155 F HN 0.367 nan 8.300 nan 0.000 0.585 156 G N 0.827 109.716 108.800 0.149 0.000 2.246 156 G HA2 -0.154 3.810 3.960 0.006 0.000 0.273 156 G HA3 -0.154 3.810 3.960 0.006 0.000 0.273 156 G C 0.495 175.460 174.900 0.109 0.000 1.055 156 G CA -0.155 45.005 45.100 0.099 0.000 0.851 156 G HN 0.658 nan 8.290 nan 0.000 0.500 157 A N 0.000 122.901 122.820 0.134 0.000 2.254 157 A HA 0.000 4.323 4.320 0.006 0.000 0.244 157 A CA 0.000 52.097 52.037 0.100 0.000 0.836 157 A CB 0.000 19.061 19.000 0.101 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486