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 3elg_1_B DATA FIRST_RESID 21 DATA SEQUENCE GDVVTRDVNK LPVAAREXIG KHFSQTKVAY IKIEKDLFQT TSYDVKLADG DATA SEQUENCE IELEFNSKGE WLEIDCKNKS VPSTFIPQAI SKYXKANYNG HKTVKIERNR DATA SEQUENCE KGYELTLENG LEVDFDQFGG FLKLSD 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 21 G C 0.000 174.888 174.900 -0.021 0.000 0.946 21 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 22 D N 0.721 121.108 120.400 -0.023 0.000 2.304 22 D HA 0.529 5.163 4.640 -0.010 0.000 0.247 22 D C 0.738 177.027 176.300 -0.018 0.000 1.089 22 D CA 0.081 54.065 54.000 -0.026 0.000 0.910 22 D CB 2.390 43.174 40.800 -0.026 0.000 1.199 22 D HN 0.754 nan 8.370 nan 0.000 0.426 23 V N -1.187 118.720 119.914 -0.011 0.000 2.962 23 V HA 0.740 4.854 4.120 -0.010 0.000 0.313 23 V C -0.602 175.500 176.094 0.013 0.000 1.099 23 V CA -0.861 61.439 62.300 -0.000 0.000 0.971 23 V CB 1.952 33.781 31.823 0.010 0.000 1.028 23 V HN 0.213 nan 8.190 nan 0.000 0.430 24 V N 2.547 122.464 119.914 0.004 0.000 2.513 24 V HA 0.796 4.910 4.120 -0.010 0.000 0.299 24 V C 0.190 176.305 176.094 0.035 0.000 1.035 24 V CA 0.093 62.403 62.300 0.016 0.000 0.889 24 V CB 1.567 33.346 31.823 -0.073 0.000 0.988 24 V HN 1.220 nan 8.190 nan 0.000 0.440 25 T N 3.551 118.156 114.554 0.085 0.000 2.903 25 T HA 0.458 4.802 4.350 -0.010 0.000 0.299 25 T C 0.352 175.122 174.700 0.117 0.000 1.093 25 T CA -0.623 61.527 62.100 0.083 0.000 1.002 25 T CB 1.724 70.640 68.868 0.079 0.000 1.127 25 T HN 0.661 nan 8.240 nan 0.000 0.488 26 R N 1.209 121.762 120.500 0.089 0.000 2.362 26 R HA 0.182 4.516 4.340 -0.010 0.000 0.227 26 R C -0.410 175.925 176.300 0.059 0.000 0.905 26 R CA -0.286 55.868 56.100 0.090 0.000 1.067 26 R CB 0.284 30.631 30.300 0.079 0.000 1.078 26 R HN 0.455 nan 8.270 nan 0.000 0.516 27 D N 1.393 121.824 120.400 0.051 0.000 2.365 27 D HA -0.008 4.626 4.640 -0.010 0.000 0.237 27 D C 1.437 177.750 176.300 0.022 0.000 1.190 27 D CA -0.235 53.784 54.000 0.032 0.000 0.867 27 D CB 1.522 42.340 40.800 0.030 0.000 1.050 27 D HN -0.040 nan 8.370 nan 0.000 0.491 28 V N 2.140 122.058 119.914 0.006 0.000 2.913 28 V HA -0.106 4.008 4.120 -0.010 0.000 0.260 28 V C 1.483 177.552 176.094 -0.041 0.000 1.098 28 V CA 0.875 63.162 62.300 -0.020 0.000 1.121 28 V CB -0.508 31.299 31.823 -0.026 0.000 0.714 28 V HN 0.371 nan 8.190 nan 0.000 0.487 29 N N 1.370 120.056 118.700 -0.023 0.000 2.443 29 N HA -0.074 4.659 4.740 -0.010 0.000 0.184 29 N C 1.543 177.035 175.510 -0.030 0.000 1.037 29 N CA 1.236 54.269 53.050 -0.028 0.000 0.896 29 N CB -0.248 38.231 38.487 -0.013 0.000 0.959 29 N HN 0.633 nan 8.380 nan 0.000 0.442 30 K N -0.016 120.375 120.400 -0.015 0.000 2.444 30 K HA 0.073 4.387 4.320 -0.010 0.000 0.193 30 K C 0.044 176.617 176.600 -0.045 0.000 1.024 30 K CA -0.194 56.100 56.287 0.012 0.000 1.077 30 K CB 0.358 32.897 32.500 0.065 0.000 0.833 30 K HN -0.009 nan 8.250 nan 0.000 0.517 31 L N 1.829 122.957 121.223 -0.158 0.000 2.307 31 L HA 0.311 4.644 4.340 -0.010 0.000 0.282 31 L C -2.592 174.033 176.870 -0.409 0.000 1.051 31 L CA -2.462 52.135 54.840 -0.405 0.000 0.804 31 L CB 0.814 42.680 42.059 -0.322 0.000 1.197 31 L HN -0.181 nan 8.230 nan 0.000 0.431 32 P HA -0.042 nan 4.420 nan 0.000 0.268 32 P C 0.780 177.919 177.300 -0.267 0.000 1.208 32 P CA -0.003 62.896 63.100 -0.336 0.000 0.777 32 P CB 0.653 32.160 31.700 -0.321 0.000 0.875 33 V N 2.838 122.657 119.914 -0.157 0.000 2.407 33 V HA -0.280 3.833 4.120 -0.010 0.000 0.248 33 V C 2.033 178.067 176.094 -0.100 0.000 1.055 33 V CA 2.670 64.904 62.300 -0.111 0.000 1.049 33 V CB -1.313 30.472 31.823 -0.063 0.000 0.662 33 V HN 0.670 nan 8.190 nan 0.000 0.455 34 A N -0.313 122.455 122.820 -0.087 0.000 1.940 34 A HA -0.104 4.209 4.320 -0.010 0.000 0.219 34 A C 2.381 179.930 177.584 -0.059 0.000 1.176 34 A CA 2.275 54.296 52.037 -0.027 0.000 0.631 34 A CB -0.851 18.159 19.000 0.018 0.000 0.814 34 A HN 0.805 nan 8.150 nan 0.000 0.446 35 A N -0.452 122.198 122.820 -0.283 0.000 1.897 35 A HA -0.064 4.249 4.320 -0.010 0.000 0.215 35 A C 2.224 179.599 177.584 -0.349 0.000 1.181 35 A CA 1.161 52.807 52.037 -0.652 0.000 0.620 35 A CB -0.405 17.718 19.000 -1.460 0.000 0.821 35 A HN 0.521 nan 8.150 nan 0.000 0.443 36 R N 0.398 120.747 120.500 -0.252 0.000 2.081 36 R HA -0.069 4.265 4.340 -0.010 0.000 0.235 36 R C 0.653 176.932 176.300 -0.035 0.000 1.131 36 R CA 1.015 57.040 56.100 -0.126 0.000 0.960 36 R CB -0.298 29.937 30.300 -0.108 0.000 0.856 36 R HN 0.655 nan 8.270 nan 0.000 0.436 40 G N 1.572 110.437 108.800 0.109 0.000 2.448 40 G HA2 -0.246 3.707 3.960 -0.010 0.000 0.219 40 G HA3 -0.246 3.707 3.960 -0.010 0.000 0.219 40 G C 1.404 176.295 174.900 -0.015 0.000 1.127 40 G CA 1.568 46.693 45.100 0.041 0.000 0.766 40 G HN 0.306 nan 8.290 nan 0.000 0.552 41 K N -1.087 119.269 120.400 -0.074 0.000 2.244 41 K HA 0.068 4.382 4.320 -0.010 0.000 0.200 41 K C 1.779 178.129 176.600 -0.416 0.000 1.052 41 K CA 0.369 56.478 56.287 -0.296 0.000 0.980 41 K CB 0.111 32.322 32.500 -0.480 0.000 0.838 41 K HN 0.308 nan 8.250 nan 0.000 0.481 42 H N -1.678 117.379 119.070 -0.022 0.000 2.874 42 H HA 0.149 4.698 4.556 -0.011 0.000 0.264 42 H C -0.193 174.770 175.328 -0.608 0.000 1.007 42 H CA 0.266 56.153 56.048 -0.269 0.000 1.207 42 H CB 0.663 30.289 29.762 -0.228 0.000 1.487 42 H HN 0.081 nan 8.280 nan 0.000 0.505 43 F N 0.271 120.309 119.950 0.147 0.000 2.790 43 F HA 0.215 4.738 4.527 -0.007 0.000 0.371 43 F C 1.674 177.502 175.800 0.047 0.000 1.293 43 F CA -0.152 57.904 58.000 0.094 0.000 1.205 43 F CB 0.838 39.893 39.000 0.092 0.000 1.047 43 F HN -0.120 nan 8.300 nan 0.000 0.510 44 S N 0.685 116.435 115.700 0.083 0.000 2.469 44 S HA -0.159 4.305 4.470 -0.010 0.000 0.238 44 S C 2.306 176.936 174.600 0.051 0.000 0.998 44 S CA 1.549 59.779 58.200 0.049 0.000 0.957 44 S CB -0.043 63.151 63.200 -0.010 0.000 0.764 44 S HN 0.567 nan 8.310 nan 0.000 0.514 45 Q N 0.205 120.043 119.800 0.063 0.000 2.435 45 Q HA 0.078 4.412 4.340 -0.010 0.000 0.207 45 Q C 0.991 177.027 176.000 0.060 0.000 0.956 45 Q CA 0.688 56.522 55.803 0.051 0.000 0.917 45 Q CB -0.611 28.155 28.738 0.048 0.000 0.997 45 Q HN 0.427 nan 8.270 nan 0.000 0.497 46 T N -0.121 114.485 114.554 0.087 0.000 2.645 46 T HA 0.599 4.943 4.350 -0.010 0.000 0.273 46 T C -1.522 173.213 174.700 0.058 0.000 0.960 46 T CA -0.497 61.643 62.100 0.067 0.000 1.051 46 T CB 1.571 70.481 68.868 0.071 0.000 1.366 46 T HN 0.371 nan 8.240 nan 0.000 0.536 47 K N -0.097 120.323 120.400 0.034 0.000 2.548 47 K HA 0.660 4.974 4.320 -0.010 0.000 0.282 47 K C -1.457 175.140 176.600 -0.005 0.000 1.006 47 K CA -0.935 55.365 56.287 0.022 0.000 0.892 47 K CB 1.119 33.630 32.500 0.017 0.000 1.499 47 K HN 0.327 nan 8.250 nan 0.000 0.433 48 V N 1.602 121.510 119.914 -0.010 0.000 2.585 48 V HA 0.092 4.205 4.120 -0.010 0.000 0.296 48 V C 1.198 177.270 176.094 -0.035 0.000 1.035 48 V CA 0.689 62.966 62.300 -0.038 0.000 1.084 48 V CB 0.642 32.452 31.823 -0.021 0.000 0.953 48 V HN 0.999 nan 8.190 nan 0.000 0.483 49 A N 5.009 127.773 122.820 -0.092 0.000 1.871 49 A HA 0.340 4.654 4.320 -0.010 0.000 0.211 49 A C 0.544 178.165 177.584 0.062 0.000 1.207 49 A CA 1.208 53.215 52.037 -0.050 0.000 0.620 49 A CB 0.109 19.034 19.000 -0.125 0.000 0.860 49 A HN 1.100 nan 8.150 nan 0.000 0.450 50 Y N -3.433 116.881 120.300 0.024 0.000 2.677 50 Y HA 0.725 5.265 4.550 -0.017 0.000 0.334 50 Y C -1.466 174.463 175.900 0.049 0.000 1.196 50 Y CA -2.378 55.741 58.100 0.031 0.000 1.059 50 Y CB 0.421 38.897 38.460 0.026 0.000 1.315 50 Y HN -0.008 nan 8.280 nan 0.000 0.455 51 I N 2.247 123.024 120.570 0.346 0.000 2.499 51 I HA 0.398 4.562 4.170 -0.010 0.000 0.288 51 I C -0.889 175.402 176.117 0.290 0.000 1.048 51 I CA -0.836 60.629 61.300 0.276 0.000 1.062 51 I CB 2.188 40.312 38.000 0.207 0.000 1.238 51 I HN 0.624 nan 8.210 nan 0.000 0.426 52 K N 7.574 128.138 120.400 0.274 0.000 2.263 52 K HA 0.608 4.922 4.320 -0.010 0.000 0.272 52 K C -1.165 175.490 176.600 0.092 0.000 1.033 52 K CA -0.357 56.027 56.287 0.161 0.000 0.884 52 K CB 0.769 33.360 32.500 0.152 0.000 1.107 52 K HN 0.591 nan 8.250 nan 0.000 0.460 53 I N 5.425 126.012 120.570 0.029 0.000 2.312 53 I HA 0.217 4.381 4.170 -0.010 0.000 0.290 53 I C -0.161 175.887 176.117 -0.114 0.000 1.008 53 I CA -0.474 60.758 61.300 -0.115 0.000 1.226 53 I CB 1.208 39.162 38.000 -0.075 0.000 1.371 53 I HN 0.711 nan 8.210 nan 0.000 0.468 54 E N 5.970 126.076 120.200 -0.156 0.000 2.367 54 E HA 0.567 4.910 4.350 -0.010 0.000 0.273 54 E C -1.540 175.000 176.600 -0.100 0.000 0.903 54 E CA -1.247 55.098 56.400 -0.092 0.000 0.764 54 E CB 2.410 32.079 29.700 -0.051 0.000 1.252 54 E HN 0.346 nan 8.360 nan 0.000 0.446 55 K N 1.579 121.942 120.400 -0.062 0.000 2.182 55 K HA 0.210 4.524 4.320 -0.010 0.000 0.262 55 K C -0.784 175.802 176.600 -0.025 0.000 0.957 55 K CA -0.762 55.501 56.287 -0.041 0.000 0.842 55 K CB 1.285 33.767 32.500 -0.030 0.000 1.099 55 K HN 0.614 nan 8.250 nan 0.000 0.438 56 D N 1.283 121.684 120.400 0.002 0.000 2.506 56 D HA 0.028 4.662 4.640 -0.010 0.000 0.272 56 D C 1.062 177.337 176.300 -0.042 0.000 1.214 56 D CA -0.605 53.395 54.000 0.000 0.000 1.067 56 D CB 0.325 41.165 40.800 0.067 0.000 1.117 56 D HN 0.307 nan 8.370 nan 0.000 0.578 57 L N -3.224 117.901 121.223 -0.163 0.000 2.465 57 L HA 0.206 4.540 4.340 -0.010 0.000 0.224 57 L C 1.296 177.969 176.870 -0.328 0.000 1.145 57 L CA 0.963 55.634 54.840 -0.282 0.000 0.834 57 L CB -0.948 40.868 42.059 -0.404 0.000 0.944 57 L HN 0.193 nan 8.230 nan 0.000 0.451 58 F N -0.014 119.922 119.950 -0.023 0.000 2.765 58 F HA 0.253 4.760 4.527 -0.033 0.000 0.302 58 F C 0.830 176.617 175.800 -0.021 0.000 1.111 58 F CA -0.337 57.650 58.000 -0.021 0.000 1.359 58 F CB -0.164 38.823 39.000 -0.022 0.000 1.097 58 F HN 0.076 nan 8.300 nan 0.000 0.577 59 Q N -0.519 119.344 119.800 0.104 0.000 2.489 59 Q HA -0.172 4.161 4.340 -0.010 0.000 0.259 59 Q C -0.166 175.871 176.000 0.060 0.000 0.934 59 Q CA 0.918 56.756 55.803 0.058 0.000 1.131 59 Q CB -2.802 25.962 28.738 0.044 0.000 1.472 59 Q HN 0.293 nan 8.270 nan 0.000 0.560 60 T N 1.065 115.674 114.554 0.091 0.000 2.845 60 T HA 0.410 4.754 4.350 -0.010 0.000 0.288 60 T C 0.440 175.147 174.700 0.012 0.000 0.980 60 T CA -0.153 61.981 62.100 0.057 0.000 1.071 60 T CB 1.277 70.190 68.868 0.075 0.000 0.941 60 T HN 0.048 nan 8.240 nan 0.000 0.487 61 T N 3.443 117.982 114.554 -0.026 0.000 2.907 61 T HA 0.490 4.834 4.350 -0.010 0.000 0.298 61 T C 0.433 175.047 174.700 -0.144 0.000 1.017 61 T CA -0.607 61.418 62.100 -0.125 0.000 1.118 61 T CB 0.547 69.316 68.868 -0.164 0.000 0.948 61 T HN 0.737 nan 8.240 nan 0.000 0.531 62 S N 1.648 117.200 115.700 -0.247 0.000 2.627 62 S HA 0.710 5.174 4.470 -0.010 0.000 0.283 62 S C -1.839 172.535 174.600 -0.377 0.000 1.127 62 S CA -1.017 57.091 58.200 -0.154 0.000 0.863 62 S CB 1.082 64.284 63.200 0.003 0.000 1.121 62 S HN 0.559 nan 8.310 nan 0.000 0.479 63 Y N 0.400 120.787 120.300 0.146 0.000 2.331 63 Y HA 0.547 5.108 4.550 0.018 0.000 0.334 63 Y C -0.498 175.520 175.900 0.197 0.000 0.960 63 Y CA -0.743 57.460 58.100 0.171 0.000 1.130 63 Y CB 1.642 40.220 38.460 0.196 0.000 1.164 63 Y HN 0.745 nan 8.280 nan 0.000 0.458 64 D N 3.210 123.757 120.400 0.245 0.000 2.392 64 D HA 0.437 5.071 4.640 -0.010 0.000 0.228 64 D C -1.315 175.088 176.300 0.172 0.000 1.074 64 D CA -0.248 53.852 54.000 0.166 0.000 0.838 64 D CB 1.287 42.154 40.800 0.112 0.000 1.067 64 D HN 0.259 nan 8.370 nan 0.000 0.511 65 V N 3.957 123.947 119.914 0.126 0.000 2.435 65 V HA 0.375 4.489 4.120 -0.010 0.000 0.290 65 V C 0.124 176.124 176.094 -0.156 0.000 1.030 65 V CA -0.867 61.456 62.300 0.038 0.000 0.881 65 V CB 1.611 33.536 31.823 0.170 0.000 0.983 65 V HN 0.377 nan 8.190 nan 0.000 0.445 66 K N 5.209 125.360 120.400 -0.415 0.000 2.265 66 K HA 0.593 4.906 4.320 -0.010 0.000 0.267 66 K C -0.919 175.445 176.600 -0.393 0.000 0.994 66 K CA -0.269 55.706 56.287 -0.520 0.000 0.860 66 K CB 0.779 32.674 32.500 -1.009 0.000 1.099 66 K HN 0.615 nan 8.250 nan 0.000 0.448 67 L N 3.523 124.598 121.223 -0.245 0.000 2.399 67 L HA 0.367 4.700 4.340 -0.010 0.000 0.266 67 L C 1.382 178.183 176.870 -0.116 0.000 1.114 67 L CA -0.502 54.243 54.840 -0.158 0.000 0.804 67 L CB 1.317 43.293 42.059 -0.138 0.000 1.146 67 L HN 0.881 nan 8.230 nan 0.000 0.451 68 A N 1.192 123.974 122.820 -0.063 0.000 2.076 68 A HA -0.189 4.125 4.320 -0.010 0.000 0.220 68 A C 1.490 179.064 177.584 -0.016 0.000 1.160 68 A CA 1.690 53.709 52.037 -0.030 0.000 0.653 68 A CB -0.566 18.431 19.000 -0.005 0.000 0.801 68 A HN 0.925 nan 8.150 nan 0.000 0.455 69 D N -2.608 117.784 120.400 -0.015 0.000 2.340 69 D HA 0.292 4.926 4.640 -0.010 0.000 0.220 69 D C 1.135 177.428 176.300 -0.012 0.000 1.039 69 D CA 0.965 54.965 54.000 0.000 0.000 0.866 69 D CB -0.356 40.459 40.800 0.024 0.000 0.913 69 D HN 0.712 nan 8.370 nan 0.000 0.523 70 G N 0.273 109.049 108.800 -0.040 0.000 2.213 70 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.226 70 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.226 70 G C 0.267 175.123 174.900 -0.074 0.000 0.992 70 G CA -0.043 45.031 45.100 -0.044 0.000 0.632 70 G HN 0.400 nan 8.290 nan 0.000 0.511 71 I N 1.636 122.149 120.570 -0.095 0.000 2.752 71 I HA 0.264 4.428 4.170 -0.010 0.000 0.287 71 I C 0.488 176.482 176.117 -0.205 0.000 1.188 71 I CA 0.623 61.832 61.300 -0.153 0.000 1.427 71 I CB 0.552 38.425 38.000 -0.211 0.000 1.365 71 I HN 0.184 nan 8.210 nan 0.000 0.585 72 E N 6.753 126.831 120.200 -0.204 0.000 2.199 72 E HA 0.617 4.961 4.350 -0.010 0.000 0.265 72 E C -1.269 175.179 176.600 -0.253 0.000 0.882 72 E CA -0.644 55.641 56.400 -0.191 0.000 0.759 72 E CB 2.230 31.861 29.700 -0.115 0.000 1.148 72 E HN 0.386 nan 8.360 nan 0.000 0.412 73 L N 1.941 123.010 121.223 -0.257 0.000 2.381 73 L HA 0.540 4.874 4.340 -0.010 0.000 0.268 73 L C -0.394 176.284 176.870 -0.320 0.000 0.997 73 L CA -0.789 53.820 54.840 -0.385 0.000 0.818 73 L CB 2.167 43.949 42.059 -0.460 0.000 1.310 73 L HN 0.510 nan 8.230 nan 0.000 0.416 74 E N 1.468 121.410 120.200 -0.431 0.000 2.222 74 E HA 0.663 5.006 4.350 -0.010 0.000 0.267 74 E C -1.786 174.568 176.600 -0.409 0.000 0.884 74 E CA -0.513 55.746 56.400 -0.235 0.000 0.764 74 E CB 1.731 31.379 29.700 -0.086 0.000 1.169 74 E HN 0.320 nan 8.360 nan 0.000 0.413 75 F N 2.394 122.439 119.950 0.159 0.000 2.577 75 F HA 0.344 4.861 4.527 -0.017 0.000 0.318 75 F C 0.630 176.550 175.800 0.199 0.000 1.065 75 F CA -1.124 56.986 58.000 0.183 0.000 0.929 75 F CB 1.120 40.227 39.000 0.178 0.000 1.237 75 F HN 0.470 nan 8.300 nan 0.000 0.468 76 N N -0.398 118.498 118.700 0.328 0.000 2.328 76 N HA 0.095 4.829 4.740 -0.010 0.000 0.277 76 N C 0.626 176.324 175.510 0.314 0.000 1.286 76 N CA -0.223 52.961 53.050 0.223 0.000 0.949 76 N CB -0.085 38.458 38.487 0.093 0.000 1.136 76 N HN 0.461 nan 8.380 nan 0.000 0.550 77 S N -0.989 114.836 115.700 0.207 0.000 2.442 77 S HA -0.055 4.409 4.470 -0.010 0.000 0.236 77 S C 1.039 175.777 174.600 0.231 0.000 1.007 77 S CA 0.988 59.333 58.200 0.243 0.000 0.965 77 S CB -0.277 62.992 63.200 0.115 0.000 0.773 77 S HN 0.574 nan 8.310 nan 0.000 0.504 78 K N 0.133 120.621 120.400 0.147 0.000 2.374 78 K HA 0.267 4.581 4.320 -0.010 0.000 0.196 78 K C 1.122 177.750 176.600 0.047 0.000 1.023 78 K CA 0.411 56.744 56.287 0.078 0.000 1.103 78 K CB 0.452 32.983 32.500 0.051 0.000 0.848 78 K HN 0.337 nan 8.250 nan 0.000 0.528 79 G N 2.037 110.887 108.800 0.083 0.000 2.143 79 G HA2 -0.275 3.679 3.960 -0.010 0.000 0.249 79 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.249 79 G C -0.539 174.498 174.900 0.229 0.000 0.981 79 G CA -0.159 44.943 45.100 0.003 0.000 0.665 79 G HN 0.376 nan 8.290 nan 0.000 0.528 80 E N 0.880 121.230 120.200 0.251 0.000 2.259 80 E HA 0.316 4.660 4.350 -0.010 0.000 0.281 80 E C 1.138 177.916 176.600 0.296 0.000 1.037 80 E CA -0.725 55.817 56.400 0.235 0.000 0.854 80 E CB 0.547 30.272 29.700 0.042 0.000 1.051 80 E HN 0.483 nan 8.360 nan 0.000 0.409 81 W N 4.913 126.348 121.300 0.225 0.000 2.181 81 W HA 0.102 4.754 4.660 -0.014 0.000 0.335 81 W C -0.678 175.768 176.519 -0.121 0.000 1.310 81 W CA -0.451 56.827 57.345 -0.111 0.000 1.226 81 W CB 0.214 29.511 29.460 -0.270 0.000 1.155 81 W HN 0.569 nan 8.180 nan 0.000 0.565 82 L N 1.242 122.479 121.223 0.023 0.000 2.547 82 L HA 0.248 4.582 4.340 -0.010 0.000 0.218 82 L C 0.357 177.299 176.870 0.121 0.000 1.048 82 L CA 0.707 55.522 54.840 -0.042 0.000 0.859 82 L CB 0.057 42.089 42.059 -0.046 0.000 1.128 82 L HN 0.388 nan 8.230 nan 0.000 0.483 83 E N 0.621 120.893 120.200 0.119 0.000 2.321 83 E HA 0.521 4.865 4.350 -0.010 0.000 0.278 83 E C -1.270 175.244 176.600 -0.143 0.000 0.902 83 E CA -0.348 56.080 56.400 0.047 0.000 0.758 83 E CB 3.132 32.814 29.700 -0.030 0.000 1.213 83 E HN 0.008 nan 8.360 nan 0.000 0.426 84 I N 1.987 122.431 120.570 -0.210 0.000 2.439 84 I HA 0.234 4.398 4.170 -0.010 0.000 0.283 84 I C -0.981 175.006 176.117 -0.216 0.000 1.023 84 I CA -0.637 60.435 61.300 -0.379 0.000 1.100 84 I CB 1.513 39.097 38.000 -0.694 0.000 1.238 84 I HN 0.351 nan 8.210 nan 0.000 0.445 85 D N 5.756 126.041 120.400 -0.192 0.000 2.461 85 D HA 0.299 4.933 4.640 -0.010 0.000 0.240 85 D C 0.020 176.261 176.300 -0.097 0.000 1.094 85 D CA -0.362 53.572 54.000 -0.110 0.000 0.868 85 D CB 1.406 42.154 40.800 -0.087 0.000 1.062 85 D HN 0.495 nan 8.370 nan 0.000 0.530 86 C N 4.715 123.988 119.300 -0.045 0.000 2.693 86 C HA 0.178 4.632 4.460 -0.010 0.000 0.286 86 C C 1.413 176.406 174.990 0.003 0.000 1.277 86 C CA -0.450 58.567 59.018 -0.003 0.000 1.705 86 C CB -1.276 26.500 27.740 0.061 0.000 1.879 86 C HN 0.656 nan 8.230 nan 0.000 0.607 87 K N 0.736 121.130 120.400 -0.009 0.000 7.960 87 K HA -0.211 4.103 4.320 -0.010 0.000 0.369 87 K C 0.347 176.953 176.600 0.010 0.000 0.705 87 K CA 1.992 58.278 56.287 -0.002 0.000 1.297 87 K CB -1.532 30.967 32.500 -0.003 0.000 0.774 87 K HN 0.336 nan 8.250 nan 0.000 0.974 88 N N 1.396 120.106 118.700 0.016 0.000 2.205 88 N HA 0.031 4.765 4.740 -0.010 0.000 0.201 88 N C -0.453 175.074 175.510 0.027 0.000 1.128 88 N CA 0.233 53.296 53.050 0.022 0.000 0.867 88 N CB 0.792 39.291 38.487 0.019 0.000 0.996 88 N HN 0.207 nan 8.380 nan 0.000 0.503 89 K N -0.009 120.409 120.400 0.031 0.000 2.221 89 K HA 0.486 4.800 4.320 -0.010 0.000 0.243 89 K C 0.168 176.795 176.600 0.044 0.000 0.968 89 K CA -0.765 55.545 56.287 0.038 0.000 0.846 89 K CB 1.795 34.321 32.500 0.044 0.000 1.141 89 K HN -0.055 nan 8.250 nan 0.000 0.434 90 S N 0.936 116.663 115.700 0.044 0.000 2.549 90 S HA 0.101 4.565 4.470 -0.010 0.000 0.286 90 S C 0.444 175.080 174.600 0.059 0.000 1.314 90 S CA -0.709 57.519 58.200 0.047 0.000 1.062 90 S CB 0.342 63.566 63.200 0.039 0.000 0.865 90 S HN 0.429 nan 8.310 nan 0.000 0.498 91 V N 5.669 125.619 119.914 0.060 0.000 2.673 91 V HA 0.083 4.197 4.120 -0.010 0.000 0.303 91 V C -1.866 174.280 176.094 0.087 0.000 1.046 91 V CA -1.281 61.069 62.300 0.084 0.000 1.126 91 V CB -0.276 31.577 31.823 0.049 0.000 0.934 91 V HN 0.678 nan 8.190 nan 0.000 0.487 92 P HA 0.051 nan 4.420 nan 0.000 0.265 92 P C 0.852 178.120 177.300 -0.054 0.000 1.193 92 P CA 0.178 63.268 63.100 -0.016 0.000 0.765 92 P CB 0.502 32.113 31.700 -0.149 0.000 0.823 93 S N 0.808 116.447 115.700 -0.101 0.000 2.419 93 S HA -0.183 4.281 4.470 -0.010 0.000 0.233 93 S C 1.912 176.415 174.600 -0.161 0.000 1.016 93 S CA 1.702 59.848 58.200 -0.090 0.000 0.974 93 S CB -1.320 61.838 63.200 -0.069 0.000 0.786 93 S HN 0.512 nan 8.310 nan 0.000 0.492 94 T N 0.741 115.094 114.554 -0.335 0.000 2.849 94 T HA -0.018 4.326 4.350 -0.010 0.000 0.270 94 T C 0.851 175.288 174.700 -0.439 0.000 1.066 94 T CA 1.219 63.044 62.100 -0.458 0.000 1.130 94 T CB -0.594 67.837 68.868 -0.728 0.000 0.864 94 T HN 0.505 nan 8.240 nan 0.000 0.481 95 F N 0.649 120.495 119.950 -0.174 0.000 2.710 95 F HA 0.406 4.931 4.527 -0.005 0.000 0.298 95 F C 0.830 176.654 175.800 0.039 0.000 1.137 95 F CA -0.266 57.673 58.000 -0.102 0.000 1.444 95 F CB -0.165 38.588 39.000 -0.412 0.000 1.111 95 F HN 0.136 nan 8.300 nan 0.000 0.580 96 I N 2.104 122.728 120.570 0.090 0.000 2.304 96 I HA 0.245 4.409 4.170 -0.010 0.000 0.291 96 I C -2.199 173.865 176.117 -0.088 0.000 1.018 96 I CA -2.126 59.169 61.300 -0.009 0.000 1.260 96 I CB 0.603 38.583 38.000 -0.033 0.000 1.390 96 I HN -0.284 nan 8.210 nan 0.000 0.475 97 P HA -0.056 nan 4.420 nan 0.000 0.267 97 P C 0.724 177.933 177.300 -0.151 0.000 1.200 97 P CA 0.025 63.014 63.100 -0.186 0.000 0.772 97 P CB 0.751 32.240 31.700 -0.352 0.000 0.855 98 Q N 2.843 122.594 119.800 -0.082 0.000 2.112 98 Q HA -0.264 4.070 4.340 -0.010 0.000 0.206 98 Q C 2.106 178.078 176.000 -0.047 0.000 0.987 98 Q CA 2.222 57.995 55.803 -0.050 0.000 0.858 98 Q CB -1.282 27.444 28.738 -0.020 0.000 0.905 98 Q HN 0.625 nan 8.270 nan 0.000 0.420 99 A N -0.043 122.747 122.820 -0.050 0.000 1.933 99 A HA -0.040 4.274 4.320 -0.010 0.000 0.218 99 A C 2.134 179.693 177.584 -0.042 0.000 1.175 99 A CA 1.629 53.661 52.037 -0.008 0.000 0.628 99 A CB -0.539 18.478 19.000 0.028 0.000 0.814 99 A HN 0.658 nan 8.150 nan 0.000 0.444 100 I N 0.381 120.816 120.570 -0.225 0.000 2.333 100 I HA -0.191 3.973 4.170 -0.010 0.000 0.246 100 I C 2.838 178.853 176.117 -0.170 0.000 1.106 100 I CA 1.398 62.418 61.300 -0.465 0.000 1.411 100 I CB -0.341 37.132 38.000 -0.878 0.000 1.082 100 I HN 0.487 nan 8.210 nan 0.000 0.420 101 S N 1.074 116.709 115.700 -0.107 0.000 2.399 101 S HA -0.253 4.211 4.470 -0.010 0.000 0.231 101 S C 2.018 176.643 174.600 0.041 0.000 1.022 101 S CA 1.295 59.485 58.200 -0.016 0.000 0.983 101 S CB -0.418 62.766 63.200 -0.028 0.000 0.803 101 S HN 0.423 nan 8.310 nan 0.000 0.480 102 K N 0.156 120.582 120.400 0.044 0.000 2.057 102 K HA -0.109 4.204 4.320 -0.010 0.000 0.207 102 K C 1.107 177.768 176.600 0.101 0.000 1.049 102 K CA 0.718 57.041 56.287 0.061 0.000 0.931 102 K CB -0.335 32.201 32.500 0.060 0.000 0.714 102 K HN 0.483 nan 8.250 nan 0.000 0.440 106 A N 0.878 123.634 122.820 -0.107 0.000 2.016 106 A HA 0.100 4.414 4.320 -0.010 0.000 0.217 106 A C 1.463 178.866 177.584 -0.301 0.000 1.162 106 A CA 1.455 53.376 52.037 -0.192 0.000 0.662 106 A CB -0.290 18.572 19.000 -0.230 0.000 0.812 106 A HN 0.410 nan 8.150 nan 0.000 0.450 107 N N -2.578 115.874 118.700 -0.413 0.000 2.382 107 N HA 0.109 4.843 4.740 -0.010 0.000 0.200 107 N C -0.548 174.471 175.510 -0.817 0.000 1.122 107 N CA 0.526 53.149 53.050 -0.712 0.000 0.870 107 N CB 0.579 38.415 38.487 -1.086 0.000 1.176 107 N HN 0.481 nan 8.380 nan 0.000 0.474 108 Y N 0.644 120.952 120.300 0.013 0.000 2.712 108 Y HA 0.277 4.822 4.550 -0.009 0.000 0.250 108 Y C -0.081 175.957 175.900 0.229 0.000 1.101 108 Y CA -1.426 56.767 58.100 0.155 0.000 1.118 108 Y CB -0.527 37.988 38.460 0.092 0.000 1.203 108 Y HN -0.120 nan 8.280 nan 0.000 0.587 109 N N 1.322 120.127 118.700 0.175 0.000 2.292 109 N HA 0.234 4.968 4.740 -0.010 0.000 0.258 109 N C 1.366 176.926 175.510 0.084 0.000 1.261 109 N CA 2.317 55.430 53.050 0.105 0.000 0.845 109 N CB 0.502 39.005 38.487 0.027 0.000 1.064 109 N HN 0.671 nan 8.380 nan 0.000 0.471 110 G N 1.901 110.731 108.800 0.049 0.000 2.253 110 G HA2 -0.257 3.696 3.960 -0.010 0.000 0.251 110 G HA3 -0.257 3.696 3.960 -0.010 0.000 0.251 110 G C -0.034 174.828 174.900 -0.065 0.000 0.998 110 G CA 0.201 45.283 45.100 -0.030 0.000 0.621 110 G HN 0.775 nan 8.290 nan 0.000 0.524 111 H N 1.134 120.255 119.070 0.085 0.000 2.629 111 H HA 0.384 4.934 4.556 -0.010 0.000 0.357 111 H C 0.366 175.733 175.328 0.063 0.000 1.121 111 H CA 0.301 56.397 56.048 0.080 0.000 1.406 111 H CB 0.790 30.617 29.762 0.108 0.000 1.456 111 H HN 0.251 nan 8.280 nan 0.000 0.579 112 K N 1.752 122.251 120.400 0.164 0.000 2.211 112 K HA 0.187 4.501 4.320 -0.010 0.000 0.275 112 K C -0.220 176.439 176.600 0.098 0.000 1.024 112 K CA -0.452 55.898 56.287 0.104 0.000 0.887 112 K CB 0.970 33.511 32.500 0.069 0.000 1.084 112 K HN 0.439 nan 8.250 nan 0.000 0.463 113 T N 2.374 116.978 114.554 0.083 0.000 2.727 113 T HA 0.055 4.398 4.350 -0.010 0.000 0.295 113 T C 1.293 176.024 174.700 0.051 0.000 0.915 113 T CA -0.445 61.694 62.100 0.066 0.000 1.066 113 T CB 0.529 69.439 68.868 0.070 0.000 0.891 113 T HN 0.498 nan 8.240 nan 0.000 0.516 114 V N 1.060 120.999 119.914 0.040 0.000 3.644 114 V HA 0.475 4.589 4.120 -0.010 0.000 0.267 114 V C 0.558 176.659 176.094 0.012 0.000 1.277 114 V CA 0.359 62.677 62.300 0.029 0.000 1.096 114 V CB -0.284 31.556 31.823 0.027 0.000 0.828 114 V HN 0.645 nan 8.190 nan 0.000 0.446 115 K N 0.236 120.644 120.400 0.014 0.000 2.525 115 K HA 0.632 4.946 4.320 -0.010 0.000 0.254 115 K C -2.015 174.603 176.600 0.030 0.000 0.934 115 K CA -0.754 55.533 56.287 -0.000 0.000 0.802 115 K CB 3.007 35.505 32.500 -0.002 0.000 1.295 115 K HN 0.289 nan 8.250 nan 0.000 0.433 116 I N 2.377 122.962 120.570 0.025 0.000 2.545 116 I HA 0.379 4.542 4.170 -0.010 0.000 0.292 116 I C -1.395 174.833 176.117 0.184 0.000 1.040 116 I CA -0.444 60.929 61.300 0.121 0.000 1.068 116 I CB 1.888 39.979 38.000 0.152 0.000 1.251 116 I HN 0.794 nan 8.210 nan 0.000 0.424 117 E N 7.429 127.758 120.200 0.215 0.000 2.238 117 E HA 0.555 4.899 4.350 -0.010 0.000 0.267 117 E C -1.409 175.264 176.600 0.121 0.000 0.887 117 E CA -0.871 55.631 56.400 0.170 0.000 0.769 117 E CB 1.627 31.367 29.700 0.067 0.000 1.187 117 E HN 0.675 nan 8.360 nan 0.000 0.416 118 R N 2.318 122.784 120.500 -0.056 0.000 2.686 118 R HA 0.567 4.901 4.340 -0.010 0.000 0.283 118 R C -0.970 175.123 176.300 -0.345 0.000 0.978 118 R CA -0.772 55.106 56.100 -0.370 0.000 0.897 118 R CB 1.159 31.043 30.300 -0.694 0.000 1.192 118 R HN 0.636 nan 8.270 nan 0.000 0.457 119 N N 0.379 118.861 118.700 -0.363 0.000 3.387 119 N HA 0.205 4.938 4.740 -0.010 0.000 0.322 119 N C 0.082 175.419 175.510 -0.288 0.000 1.588 119 N CA -1.194 51.696 53.050 -0.266 0.000 0.778 119 N CB 0.537 38.926 38.487 -0.164 0.000 1.883 119 N HN 0.687 nan 8.380 nan 0.000 0.628 120 R N -0.664 119.711 120.500 -0.208 0.000 2.285 120 R HA 0.105 4.438 4.340 -0.010 0.000 0.213 120 R C 0.403 176.589 176.300 -0.190 0.000 1.068 120 R CA 1.009 56.994 56.100 -0.192 0.000 1.004 120 R CB -0.286 29.927 30.300 -0.145 0.000 0.873 120 R HN 0.464 nan 8.270 nan 0.000 0.467 121 K N 0.207 120.497 120.400 -0.182 0.000 2.353 121 K HA 0.212 4.526 4.320 -0.010 0.000 0.195 121 K C 0.458 176.959 176.600 -0.165 0.000 1.031 121 K CA 0.408 56.606 56.287 -0.148 0.000 1.079 121 K CB 1.361 33.799 32.500 -0.103 0.000 0.857 121 K HN 0.422 nan 8.250 nan 0.000 0.535 122 G N 0.320 108.968 108.800 -0.254 0.000 2.225 122 G HA2 -0.089 3.865 3.960 -0.010 0.000 0.203 122 G HA3 -0.089 3.865 3.960 -0.010 0.000 0.203 122 G C -1.870 172.785 174.900 -0.409 0.000 1.335 122 G CA -0.960 43.989 45.100 -0.253 0.000 1.183 122 G HN 0.041 nan 8.290 nan 0.000 0.488 123 Y N 0.788 121.110 120.300 0.037 0.000 2.462 123 Y HA 0.731 5.279 4.550 -0.005 0.000 0.346 123 Y C 0.057 176.045 175.900 0.147 0.000 0.976 123 Y CA -0.608 57.546 58.100 0.090 0.000 1.044 123 Y CB 2.519 41.044 38.460 0.108 0.000 1.230 123 Y HN 0.664 nan 8.280 nan 0.000 0.455 124 E N 2.802 123.161 120.200 0.265 0.000 2.218 124 E HA 0.566 4.910 4.350 -0.010 0.000 0.263 124 E C -2.082 174.641 176.600 0.205 0.000 0.879 124 E CA -0.754 55.768 56.400 0.203 0.000 0.762 124 E CB 1.051 30.804 29.700 0.088 0.000 1.166 124 E HN 0.543 nan 8.360 nan 0.000 0.415 125 L N 3.326 124.684 121.223 0.226 0.000 2.307 125 L HA 0.428 4.762 4.340 -0.010 0.000 0.284 125 L C -0.219 176.708 176.870 0.095 0.000 1.023 125 L CA -0.291 54.650 54.840 0.168 0.000 0.810 125 L CB 2.058 44.240 42.059 0.206 0.000 1.231 125 L HN 0.493 nan 8.230 nan 0.000 0.423 126 T N 4.102 118.690 114.554 0.056 0.000 2.779 126 T HA 0.609 4.953 4.350 -0.010 0.000 0.280 126 T C 0.175 174.880 174.700 0.008 0.000 0.987 126 T CA -0.508 61.603 62.100 0.018 0.000 0.966 126 T CB 0.762 69.640 68.868 0.016 0.000 0.933 126 T HN 0.255 nan 8.240 nan 0.000 0.442 127 L N 2.774 123.980 121.223 -0.028 0.000 2.468 127 L HA 0.310 4.644 4.340 -0.010 0.000 0.254 127 L C 2.304 179.186 176.870 0.020 0.000 1.171 127 L CA -0.763 54.068 54.840 -0.014 0.000 0.809 127 L CB 0.542 42.539 42.059 -0.103 0.000 1.155 127 L HN 0.707 nan 8.230 nan 0.000 0.473 128 E N 1.626 121.863 120.200 0.062 0.000 2.209 128 E HA -0.246 4.098 4.350 -0.010 0.000 0.196 128 E C 0.893 177.527 176.600 0.056 0.000 0.993 128 E CA 1.753 58.190 56.400 0.063 0.000 0.819 128 E CB -0.531 29.216 29.700 0.079 0.000 0.745 128 E HN 0.808 nan 8.360 nan 0.000 0.477 129 N N 0.319 119.057 118.700 0.064 0.000 2.398 129 N HA 0.067 4.801 4.740 -0.010 0.000 0.188 129 N C 1.314 176.833 175.510 0.013 0.000 1.122 129 N CA 0.921 54.001 53.050 0.051 0.000 0.866 129 N CB 0.275 38.813 38.487 0.085 0.000 0.970 129 N HN 0.322 nan 8.380 nan 0.000 0.462 130 G N -0.368 108.432 108.800 -0.000 0.000 2.199 130 G HA2 -0.272 3.682 3.960 -0.010 0.000 0.254 130 G HA3 -0.272 3.682 3.960 -0.010 0.000 0.254 130 G C -0.239 174.645 174.900 -0.027 0.000 0.982 130 G CA 0.228 45.323 45.100 -0.008 0.000 0.632 130 G HN 0.493 nan 8.290 nan 0.000 0.529 131 L N 1.707 122.895 121.223 -0.060 0.000 2.453 131 L HA 0.569 4.903 4.340 -0.010 0.000 0.272 131 L C 0.343 177.164 176.870 -0.082 0.000 1.182 131 L CA 0.127 54.914 54.840 -0.089 0.000 0.858 131 L CB 0.457 42.413 42.059 -0.173 0.000 1.120 131 L HN 0.305 nan 8.230 nan 0.000 0.474 132 E N 4.052 124.222 120.200 -0.050 0.000 2.151 132 E HA 0.484 4.828 4.350 -0.010 0.000 0.275 132 E C -1.276 175.314 176.600 -0.018 0.000 0.936 132 E CA -0.775 55.611 56.400 -0.023 0.000 0.777 132 E CB 1.963 31.656 29.700 -0.011 0.000 1.108 132 E HN 0.410 nan 8.360 nan 0.000 0.401 133 V N 3.231 123.159 119.914 0.024 0.000 2.409 133 V HA 0.258 4.372 4.120 -0.010 0.000 0.291 133 V C -0.630 175.461 176.094 -0.005 0.000 1.020 133 V CA -0.974 61.353 62.300 0.045 0.000 0.848 133 V CB 1.545 33.481 31.823 0.187 0.000 0.990 133 V HN 0.620 nan 8.190 nan 0.000 0.430 134 D N 4.154 124.374 120.400 -0.299 0.000 2.217 134 D HA 0.665 5.299 4.640 -0.010 0.000 0.243 134 D C -0.775 175.125 176.300 -0.666 0.000 1.054 134 D CA 0.053 53.880 54.000 -0.288 0.000 0.838 134 D CB 1.997 42.647 40.800 -0.250 0.000 1.162 134 D HN 0.283 nan 8.370 nan 0.000 0.472 135 F N 0.620 120.528 119.950 -0.069 0.000 2.577 135 F HA 0.207 4.726 4.527 -0.013 0.000 0.318 135 F C 0.720 176.529 175.800 0.015 0.000 1.065 135 F CA -1.150 56.829 58.000 -0.035 0.000 0.929 135 F CB 1.249 40.273 39.000 0.040 0.000 1.237 135 F HN 0.129 nan 8.300 nan 0.000 0.468 136 D N 0.025 120.531 120.400 0.177 0.000 2.414 136 D HA 0.048 4.682 4.640 -0.010 0.000 0.259 136 D C 0.980 177.335 176.300 0.092 0.000 1.269 136 D CA -0.391 53.661 54.000 0.088 0.000 1.028 136 D CB 0.279 41.134 40.800 0.090 0.000 1.093 136 D HN 0.587 nan 8.370 nan 0.000 0.545 137 Q N -0.676 118.998 119.800 -0.210 0.000 2.364 137 Q HA -0.100 4.234 4.340 -0.010 0.000 0.207 137 Q C 0.960 176.754 176.000 -0.343 0.000 0.970 137 Q CA 1.104 56.692 55.803 -0.358 0.000 0.888 137 Q CB -0.484 27.836 28.738 -0.696 0.000 0.951 137 Q HN 0.537 nan 8.270 nan 0.000 0.469 138 F N 0.416 120.464 119.950 0.163 0.000 2.727 138 F HA 0.429 4.953 4.527 -0.006 0.000 0.302 138 F C 1.460 177.323 175.800 0.106 0.000 1.097 138 F CA 0.132 58.202 58.000 0.118 0.000 1.330 138 F CB 0.421 39.471 39.000 0.083 0.000 1.084 138 F HN 0.216 nan 8.300 nan 0.000 0.578 139 G N 0.442 109.380 108.800 0.231 0.000 2.136 139 G HA2 -0.174 3.780 3.960 -0.010 0.000 0.242 139 G HA3 -0.174 3.780 3.960 -0.010 0.000 0.242 139 G C 0.604 175.682 174.900 0.296 0.000 0.989 139 G CA -0.216 44.964 45.100 0.134 0.000 0.682 139 G HN 0.749 nan 8.290 nan 0.000 0.522 140 G N -0.241 108.759 108.800 0.333 0.000 2.370 140 G HA2 0.553 4.507 3.960 -0.010 0.000 0.272 140 G HA3 0.553 4.507 3.960 -0.010 0.000 0.272 140 G C 0.010 175.070 174.900 0.267 0.000 1.208 140 G CA -0.442 44.842 45.100 0.308 0.000 0.856 140 G HN 0.800 nan 8.290 nan 0.000 0.500 141 F N 2.740 122.692 119.950 0.004 0.000 2.578 141 F HA 0.185 4.707 4.527 -0.008 0.000 0.376 141 F C 0.903 176.544 175.800 -0.266 0.000 1.085 141 F CA -0.162 57.565 58.000 -0.455 0.000 1.260 141 F CB 0.618 39.274 39.000 -0.573 0.000 1.095 141 F HN 0.275 nan 8.300 nan 0.000 0.573 142 L N 4.495 125.012 121.223 -1.177 0.000 2.453 142 L HA 0.240 4.574 4.340 -0.010 0.000 0.190 142 L C 0.071 176.260 176.870 -1.135 0.000 1.093 142 L CA 0.246 54.596 54.840 -0.817 0.000 0.834 142 L CB -0.151 41.616 42.059 -0.486 0.000 1.090 142 L HN 0.688 nan 8.230 nan 0.000 0.489 143 K N -0.989 118.516 120.400 -1.491 0.000 2.809 143 K HA 0.357 4.670 4.320 -0.010 0.000 0.293 143 K C -1.683 174.651 176.600 -0.443 0.000 1.061 143 K CA -0.814 54.963 56.287 -0.851 0.000 0.837 143 K CB 0.997 33.288 32.500 -0.348 0.000 1.524 143 K HN -0.121 nan 8.250 nan 0.000 0.370 144 L N 1.148 122.352 121.223 -0.032 0.000 2.343 144 L HA 0.564 4.898 4.340 -0.010 0.000 0.275 144 L C -0.034 176.824 176.870 -0.020 0.000 1.056 144 L CA -0.689 54.177 54.840 0.042 0.000 0.804 144 L CB 1.689 43.832 42.059 0.141 0.000 1.203 144 L HN 0.816 nan 8.230 nan 0.000 0.440 145 S N 0.202 115.888 115.700 -0.023 0.000 2.732 145 S HA 0.657 5.121 4.470 -0.010 0.000 0.293 145 S C -1.716 172.876 174.600 -0.014 0.000 1.159 145 S CA -0.653 57.532 58.200 -0.025 0.000 0.847 145 S CB 1.890 65.067 63.200 -0.038 0.000 1.169 145 S HN 0.767 nan 8.310 nan 0.000 0.501 146 D N 0.000 120.392 120.400 -0.013 0.000 6.856 146 D HA 0.000 4.634 4.640 -0.010 0.000 0.175 146 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 146 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 146 D HN 0.000 nan 8.370 nan 0.000 0.683