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 1xtd_1_A DATA FIRST_RESID 24 DATA SEQUENCE NASKTYPXAA GALKKGGYVC INGRPCKVID LSVSKTGKHG HAKVSIVATD DATA SEQUENCE IFTGNRLEDQ APSTHNVEVP FVKTFTYSVL DIQPNEDPSL PSHLSLXDDE DATA SEQUENCE GESREDLDXP PDAALATQIK EQFDSGKEVL VVVVSAXGTE QVLQTKNAA 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 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.525 175.510 0.024 0.000 1.280 24 N CA 0.000 53.064 53.050 0.023 0.000 0.885 24 N CB 0.000 38.498 38.487 0.018 0.000 1.341 25 A N 1.849 124.690 122.820 0.035 0.000 2.609 25 A HA 0.205 4.523 4.320 -0.004 0.000 0.286 25 A C 0.295 177.917 177.584 0.062 0.000 1.138 25 A CA -0.138 51.922 52.037 0.038 0.000 0.960 25 A CB 0.239 19.257 19.000 0.030 0.000 1.208 25 A HN 0.389 nan 8.150 nan 0.000 0.541 26 S N 0.371 116.120 115.700 0.082 0.000 2.481 26 S HA 0.290 4.758 4.470 -0.004 0.000 0.276 26 S C 0.630 175.356 174.600 0.210 0.000 1.247 26 S CA -0.127 58.147 58.200 0.124 0.000 1.053 26 S CB 0.333 63.608 63.200 0.125 0.000 0.925 26 S HN 0.417 nan 8.310 nan 0.000 0.491 27 K N 2.781 123.309 120.400 0.213 0.000 2.373 27 K HA 0.141 4.458 4.320 -0.004 0.000 0.202 27 K C 0.257 177.037 176.600 0.301 0.000 1.025 27 K CA 0.049 56.516 56.287 0.299 0.000 1.115 27 K CB 0.636 33.242 32.500 0.178 0.000 0.858 27 K HN 0.800 nan 8.250 nan 0.000 0.525 28 T N -1.874 112.779 114.554 0.166 0.000 2.864 28 T HA 0.516 4.864 4.350 -0.004 0.000 0.289 28 T C -0.805 173.813 174.700 -0.137 0.000 1.082 28 T CA -0.912 61.104 62.100 -0.140 0.000 1.009 28 T CB 1.110 69.901 68.868 -0.129 0.000 1.234 28 T HN 0.125 nan 8.240 nan 0.000 0.526 29 Y N -2.230 117.828 120.300 -0.404 0.000 2.609 29 Y HA 0.869 5.416 4.550 -0.004 0.000 0.342 29 Y C -3.322 172.490 175.900 -0.148 0.000 1.058 29 Y CA -3.116 54.845 58.100 -0.232 0.000 1.055 29 Y CB 0.331 38.628 38.460 -0.271 0.000 1.292 29 Y HN 0.458 nan 8.280 nan 0.000 0.476 33 A N 1.166 124.002 122.820 0.027 0.000 2.024 33 A HA 0.166 4.484 4.320 -0.004 0.000 0.220 33 A C 2.000 179.601 177.584 0.028 0.000 1.164 33 A CA 2.726 54.792 52.037 0.049 0.000 0.643 33 A CB -0.660 18.403 19.000 0.105 0.000 0.806 33 A HN 2.137 nan 8.150 nan 0.000 0.451 34 G N -1.511 107.303 108.800 0.024 0.000 2.744 34 G HA2 0.227 4.185 3.960 -0.004 0.000 0.211 34 G HA3 0.227 4.185 3.960 -0.004 0.000 0.211 34 G C 1.177 176.080 174.900 0.005 0.000 1.143 34 G CA 0.863 45.971 45.100 0.012 0.000 0.788 34 G HN 0.772 nan 8.290 nan 0.000 0.534 35 A N -0.146 122.678 122.820 0.007 0.000 2.308 35 A HA 0.535 4.853 4.320 -0.004 0.000 0.217 35 A C 0.890 178.477 177.584 0.004 0.000 1.216 35 A CA -0.352 51.689 52.037 0.007 0.000 0.864 35 A CB 0.014 19.023 19.000 0.015 0.000 0.902 35 A HN 0.275 nan 8.150 nan 0.000 0.499 36 L N 0.820 122.043 121.223 -0.001 0.000 2.416 36 L HA 0.234 4.572 4.340 -0.004 0.000 0.272 36 L C 0.047 176.908 176.870 -0.016 0.000 1.161 36 L CA 0.192 55.026 54.840 -0.010 0.000 0.845 36 L CB 0.868 42.919 42.059 -0.013 0.000 1.119 36 L HN 0.182 nan 8.230 nan 0.000 0.464 37 K N 2.551 122.936 120.400 -0.026 0.000 2.318 37 K HA 0.315 4.633 4.320 -0.004 0.000 0.249 37 K C -0.768 175.800 176.600 -0.053 0.000 0.942 37 K CA -1.088 55.179 56.287 -0.032 0.000 0.808 37 K CB 2.225 34.709 32.500 -0.026 0.000 1.189 37 K HN 0.320 nan 8.250 nan 0.000 0.428 38 K N 0.755 121.125 120.400 -0.050 0.000 2.473 38 K HA -0.088 4.229 4.320 -0.004 0.000 0.277 38 K C 0.596 177.144 176.600 -0.086 0.000 1.052 38 K CA 1.588 57.837 56.287 -0.062 0.000 1.114 38 K CB -0.166 32.305 32.500 -0.047 0.000 0.869 38 K HN 0.846 nan 8.250 nan 0.000 0.481 39 G N 2.402 111.126 108.800 -0.126 0.000 2.253 39 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.209 39 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.209 39 G C 0.362 175.090 174.900 -0.288 0.000 0.997 39 G CA -0.244 44.750 45.100 -0.176 0.000 0.640 39 G HN 0.945 nan 8.290 nan 0.000 0.496 40 G N -0.692 107.969 108.800 -0.231 0.000 2.528 40 G HA2 0.573 4.530 3.960 -0.004 0.000 0.289 40 G HA3 0.573 4.530 3.960 -0.004 0.000 0.289 40 G C -0.500 174.193 174.900 -0.345 0.000 1.192 40 G CA -0.649 44.304 45.100 -0.246 0.000 0.921 40 G HN 0.233 nan 8.290 nan 0.000 0.512 41 Y N -1.442 118.826 120.300 -0.053 0.000 2.376 41 Y HA 0.594 5.142 4.550 -0.003 0.000 0.325 41 Y C 0.410 176.248 175.900 -0.103 0.000 1.199 41 Y CA -0.550 57.504 58.100 -0.077 0.000 1.206 41 Y CB 2.139 40.551 38.460 -0.080 0.000 1.229 41 Y HN 0.357 nan 8.280 nan 0.000 0.480 42 V N 1.455 121.421 119.914 0.086 0.000 3.077 42 V HA 0.416 4.534 4.120 -0.004 0.000 0.299 42 V C -1.456 174.639 176.094 0.002 0.000 1.276 42 V CA -1.035 61.263 62.300 -0.003 0.000 0.993 42 V CB 1.642 33.458 31.823 -0.012 0.000 1.076 42 V HN 0.900 nan 8.190 nan 0.000 0.434 43 C N 6.580 125.863 119.300 -0.028 0.000 2.347 43 C HA 0.668 5.125 4.460 -0.004 0.000 0.353 43 C C 0.102 175.097 174.990 0.007 0.000 1.273 43 C CA -0.502 58.513 59.018 -0.006 0.000 1.861 43 C CB -0.758 26.972 27.740 -0.017 0.000 2.420 43 C HN 0.604 nan 8.230 nan 0.000 0.542 44 I N 3.760 124.339 120.570 0.016 0.000 2.509 44 I HA 0.353 4.520 4.170 -0.004 0.000 0.293 44 I C 0.029 176.158 176.117 0.021 0.000 1.020 44 I CA -0.362 60.948 61.300 0.016 0.000 1.088 44 I CB 1.366 39.373 38.000 0.012 0.000 1.267 44 I HN 0.619 nan 8.210 nan 0.000 0.430 45 N N 4.025 122.735 118.700 0.018 0.000 2.693 45 N HA -0.205 4.533 4.740 -0.004 0.000 0.249 45 N C 0.882 176.407 175.510 0.026 0.000 1.119 45 N CA 1.455 54.517 53.050 0.019 0.000 0.717 45 N CB -1.056 37.442 38.487 0.019 0.000 1.071 45 N HN 1.186 nan 8.380 nan 0.000 0.555 46 G N -1.228 107.587 108.800 0.026 0.000 2.179 46 G HA2 -0.354 3.604 3.960 -0.004 0.000 0.257 46 G HA3 -0.354 3.604 3.960 -0.004 0.000 0.257 46 G C -0.100 174.827 174.900 0.045 0.000 1.010 46 G CA 0.548 45.667 45.100 0.031 0.000 0.736 46 G HN 0.430 nan 8.290 nan 0.000 0.513 47 R N -0.099 120.430 120.500 0.049 0.000 2.670 47 R HA 0.519 4.857 4.340 -0.004 0.000 0.289 47 R C -2.816 173.525 176.300 0.068 0.000 0.965 47 R CA -2.128 54.017 56.100 0.075 0.000 0.899 47 R CB 2.320 32.664 30.300 0.074 0.000 1.173 47 R HN 0.135 nan 8.270 nan 0.000 0.456 48 P HA 0.321 nan 4.420 nan 0.000 0.293 48 P C -0.633 176.695 177.300 0.046 0.000 1.313 48 P CA -0.339 62.794 63.100 0.055 0.000 0.787 48 P CB 0.787 32.515 31.700 0.046 0.000 0.910 49 C N 3.479 122.828 119.300 0.082 0.000 2.889 49 C HA 0.536 4.994 4.460 -0.004 0.000 0.307 49 C C 0.128 175.169 174.990 0.086 0.000 1.251 49 C CA -0.582 58.471 59.018 0.060 0.000 1.593 49 C CB 2.337 30.093 27.740 0.026 0.000 2.104 49 C HN 0.507 nan 8.230 nan 0.000 0.476 50 K N 1.326 121.709 120.400 -0.028 0.000 2.235 50 K HA 0.559 4.877 4.320 -0.004 0.000 0.266 50 K C -0.878 175.645 176.600 -0.129 0.000 0.980 50 K CA -0.276 55.898 56.287 -0.189 0.000 0.849 50 K CB 1.181 33.534 32.500 -0.246 0.000 1.098 50 K HN 0.572 nan 8.250 nan 0.000 0.445 51 V N 7.007 126.836 119.914 -0.142 0.000 2.450 51 V HA -0.029 4.089 4.120 -0.004 0.000 0.281 51 V C 1.291 177.333 176.094 -0.088 0.000 1.019 51 V CA 0.361 62.606 62.300 -0.092 0.000 1.062 51 V CB 0.093 31.868 31.823 -0.081 0.000 0.979 51 V HN 0.756 nan 8.190 nan 0.000 0.477 52 I N 0.165 120.699 120.570 -0.061 0.000 3.708 52 I HA 0.438 4.606 4.170 -0.004 0.000 0.302 52 I C 0.286 176.380 176.117 -0.039 0.000 1.255 52 I CA 0.538 61.808 61.300 -0.051 0.000 1.362 52 I CB 0.438 38.413 38.000 -0.041 0.000 1.100 52 I HN 0.418 nan 8.210 nan 0.000 0.434 53 D N 1.787 122.167 120.400 -0.033 0.000 2.857 53 D HA 0.473 5.111 4.640 -0.004 0.000 0.227 53 D C -1.713 174.573 176.300 -0.023 0.000 1.192 53 D CA -0.274 53.711 54.000 -0.025 0.000 0.857 53 D CB 3.448 44.237 40.800 -0.019 0.000 1.645 53 D HN -0.057 nan 8.370 nan 0.000 0.482 54 L N 1.681 122.892 121.223 -0.020 0.000 2.438 54 L HA 0.462 4.800 4.340 -0.004 0.000 0.270 54 L C -1.157 175.706 176.870 -0.012 0.000 0.972 54 L CA -0.229 54.601 54.840 -0.017 0.000 0.831 54 L CB 1.851 43.899 42.059 -0.020 0.000 1.273 54 L HN 0.421 nan 8.230 nan 0.000 0.405 55 S N 3.620 119.315 115.700 -0.008 0.000 2.541 55 S HA 0.816 5.283 4.470 -0.004 0.000 0.280 55 S C -1.526 173.073 174.600 -0.002 0.000 1.112 55 S CA -0.385 57.812 58.200 -0.006 0.000 0.925 55 S CB 2.050 65.246 63.200 -0.006 0.000 1.067 55 S HN 0.323 nan 8.310 nan 0.000 0.479 56 V N 4.141 124.055 119.914 -0.001 0.000 2.577 56 V HA 0.573 4.690 4.120 -0.004 0.000 0.303 56 V C 0.281 176.377 176.094 0.004 0.000 1.042 56 V CA -0.691 61.611 62.300 0.003 0.000 0.872 56 V CB 1.880 33.704 31.823 0.001 0.000 0.998 56 V HN 1.050 nan 8.190 nan 0.000 0.423 57 S N 4.045 119.751 115.700 0.009 0.000 2.603 57 S HA 0.405 4.873 4.470 -0.004 0.000 0.268 57 S C 0.753 175.359 174.600 0.011 0.000 1.317 57 S CA -0.359 57.846 58.200 0.010 0.000 1.012 57 S CB 1.425 64.633 63.200 0.014 0.000 0.926 57 S HN 0.639 nan 8.310 nan 0.000 0.539 58 K N 0.624 121.030 120.400 0.010 0.000 1.992 58 K HA -0.002 4.315 4.320 -0.004 0.000 0.227 58 K C 1.314 177.922 176.600 0.013 0.000 1.016 58 K CA 2.084 58.376 56.287 0.009 0.000 1.059 58 K CB -0.668 31.837 32.500 0.008 0.000 0.752 58 K HN 0.968 nan 8.250 nan 0.000 0.449 59 T N -4.197 110.370 114.554 0.021 0.000 2.555 59 T HA 0.604 4.952 4.350 -0.004 0.000 0.234 59 T C 0.811 175.546 174.700 0.058 0.000 0.837 59 T CA -0.471 61.650 62.100 0.035 0.000 1.163 59 T CB 1.051 69.934 68.868 0.024 0.000 1.556 59 T HN 0.325 nan 8.240 nan 0.000 0.520 60 G N -0.539 108.312 108.800 0.085 0.000 2.710 60 G HA2 0.429 4.387 3.960 -0.004 0.000 0.198 60 G HA3 0.429 4.387 3.960 -0.004 0.000 0.198 60 G C 0.327 175.277 174.900 0.084 0.000 1.797 60 G CA -0.249 44.906 45.100 0.092 0.000 0.759 60 G HN 0.568 nan 8.290 nan 0.000 0.808 61 K N -0.422 120.047 120.400 0.116 0.000 2.477 61 K HA 0.229 4.546 4.320 -0.004 0.000 0.208 61 K C -0.289 176.445 176.600 0.223 0.000 1.117 61 K CA -0.065 56.290 56.287 0.114 0.000 1.039 61 K CB 0.711 33.247 32.500 0.059 0.000 0.937 61 K HN 0.468 nan 8.250 nan 0.000 0.570 62 H N -0.719 118.400 119.070 0.082 0.000 2.947 62 H HA 0.083 4.637 4.556 -0.004 0.000 0.222 62 H C 0.307 175.680 175.328 0.075 0.000 1.414 62 H CA 0.340 56.445 56.048 0.095 0.000 1.224 62 H CB 0.930 30.780 29.762 0.145 0.000 2.100 62 H HN 0.429 nan 8.280 nan 0.000 0.524 63 G N 1.319 110.146 108.800 0.045 0.000 2.200 63 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.268 63 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.268 63 G C 0.094 174.953 174.900 -0.068 0.000 0.986 63 G CA 0.340 45.413 45.100 -0.044 0.000 0.677 63 G HN 0.585 nan 8.290 nan 0.000 0.532 64 H N 0.774 119.873 119.070 0.048 0.000 2.782 64 H HA 0.580 5.133 4.556 -0.004 0.000 0.285 64 H C 0.572 175.919 175.328 0.031 0.000 1.093 64 H CA 0.678 56.753 56.048 0.046 0.000 1.410 64 H CB 1.050 30.851 29.762 0.065 0.000 1.439 64 H HN 0.534 nan 8.280 nan 0.000 0.469 65 A N 4.319 127.202 122.820 0.105 0.000 2.337 65 A HA 0.437 4.755 4.320 -0.004 0.000 0.331 65 A C -0.125 177.506 177.584 0.077 0.000 1.137 65 A CA -0.812 51.265 52.037 0.068 0.000 0.807 65 A CB 1.417 20.432 19.000 0.025 0.000 1.250 65 A HN 0.642 nan 8.150 nan 0.000 0.468 66 K N 1.405 121.836 120.400 0.051 0.000 2.235 66 K HA 0.560 4.878 4.320 -0.004 0.000 0.266 66 K C -1.378 175.237 176.600 0.025 0.000 0.980 66 K CA -0.392 55.919 56.287 0.039 0.000 0.849 66 K CB 1.380 33.895 32.500 0.025 0.000 1.098 66 K HN 0.453 nan 8.250 nan 0.000 0.445 67 V N 3.111 123.040 119.914 0.025 0.000 2.383 67 V HA 0.205 4.323 4.120 -0.004 0.000 0.275 67 V C -0.396 175.702 176.094 0.007 0.000 1.036 67 V CA -0.545 61.766 62.300 0.017 0.000 0.889 67 V CB 1.509 33.346 31.823 0.024 0.000 0.985 67 V HN 0.739 nan 8.190 nan 0.000 0.459 68 S N 6.245 121.946 115.700 0.002 0.000 2.438 68 S HA 0.666 5.134 4.470 -0.004 0.000 0.316 68 S C -0.376 174.221 174.600 -0.006 0.000 1.084 68 S CA -0.324 57.874 58.200 -0.004 0.000 1.107 68 S CB 0.800 63.998 63.200 -0.005 0.000 0.981 68 S HN 0.521 nan 8.310 nan 0.000 0.466 69 I N 2.989 123.554 120.570 -0.007 0.000 2.404 69 I HA 0.449 4.617 4.170 -0.004 0.000 0.293 69 I C -0.728 175.382 176.117 -0.012 0.000 0.992 69 I CA -0.778 60.516 61.300 -0.011 0.000 1.149 69 I CB 1.765 39.761 38.000 -0.008 0.000 1.315 69 I HN 0.250 nan 8.210 nan 0.000 0.446 70 V N 5.601 125.506 119.914 -0.016 0.000 2.409 70 V HA 0.801 4.919 4.120 -0.004 0.000 0.291 70 V C -0.028 176.054 176.094 -0.021 0.000 1.020 70 V CA -0.409 61.882 62.300 -0.015 0.000 0.848 70 V CB 1.332 33.146 31.823 -0.015 0.000 0.990 70 V HN 0.838 nan 8.190 nan 0.000 0.430 71 A N 3.337 126.146 122.820 -0.017 0.000 2.454 71 A HA 0.877 5.195 4.320 -0.004 0.000 0.302 71 A C -0.247 177.328 177.584 -0.015 0.000 1.079 71 A CA -0.593 51.430 52.037 -0.023 0.000 0.731 71 A CB 1.901 20.888 19.000 -0.022 0.000 1.299 71 A HN 0.606 nan 8.150 nan 0.000 0.413 72 T N 1.577 116.118 114.554 -0.023 0.000 2.795 72 T HA 0.265 4.612 4.350 -0.004 0.000 0.282 72 T C -0.394 174.301 174.700 -0.008 0.000 0.980 72 T CA -0.147 61.945 62.100 -0.013 0.000 1.012 72 T CB 0.767 69.623 68.868 -0.020 0.000 0.936 72 T HN 0.660 nan 8.240 nan 0.000 0.457 73 D N 2.529 122.934 120.400 0.009 0.000 2.417 73 D HA 0.012 4.650 4.640 -0.004 0.000 0.250 73 D C 1.494 177.784 176.300 -0.017 0.000 1.166 73 D CA -0.201 53.810 54.000 0.019 0.000 0.881 73 D CB 0.753 41.588 40.800 0.057 0.000 1.164 73 D HN 0.607 nan 8.370 nan 0.000 0.467 74 I N 0.772 121.274 120.570 -0.114 0.000 2.676 74 I HA -0.086 4.081 4.170 -0.004 0.000 0.259 74 I C 1.061 177.015 176.117 -0.272 0.000 1.194 74 I CA 0.656 61.809 61.300 -0.246 0.000 1.473 74 I CB -0.175 37.596 38.000 -0.381 0.000 1.096 74 I HN 0.136 nan 8.210 nan 0.000 0.443 75 F N 1.670 121.653 119.950 0.055 0.000 2.343 75 F HA 0.058 4.583 4.527 -0.003 0.000 0.286 75 F C 2.785 178.605 175.800 0.033 0.000 1.057 75 F CA 1.300 59.326 58.000 0.043 0.000 1.365 75 F CB -0.946 38.077 39.000 0.038 0.000 1.114 75 F HN 0.108 nan 8.300 nan 0.000 0.545 76 T N -3.392 111.295 114.554 0.222 0.000 3.051 76 T HA 0.355 4.703 4.350 -0.004 0.000 0.255 76 T C 1.834 176.581 174.700 0.079 0.000 1.085 76 T CA 0.721 62.897 62.100 0.126 0.000 1.109 76 T CB -0.062 68.866 68.868 0.101 0.000 0.921 76 T HN 0.466 nan 8.240 nan 0.000 0.488 77 G N 1.578 110.416 108.800 0.063 0.000 2.159 77 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.256 77 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.256 77 G C -0.119 174.798 174.900 0.028 0.000 0.977 77 G CA -0.141 44.981 45.100 0.037 0.000 0.652 77 G HN 0.606 nan 8.290 nan 0.000 0.531 78 N N 0.325 119.046 118.700 0.034 0.000 2.514 78 N HA 0.339 5.077 4.740 -0.004 0.000 0.277 78 N C 0.460 175.981 175.510 0.018 0.000 1.126 78 N CA -0.297 52.769 53.050 0.027 0.000 0.978 78 N CB 0.840 39.347 38.487 0.034 0.000 1.106 78 N HN 0.411 nan 8.380 nan 0.000 0.461 79 R N 2.298 122.806 120.500 0.012 0.000 2.347 79 R HA 0.316 4.654 4.340 -0.004 0.000 0.304 79 R C -0.619 175.685 176.300 0.007 0.000 1.072 79 R CA -0.102 56.001 56.100 0.006 0.000 0.980 79 R CB 0.300 30.601 30.300 0.003 0.000 0.986 79 R HN 0.467 nan 8.270 nan 0.000 0.448 80 L N 2.939 124.165 121.223 0.005 0.000 2.341 80 L HA 0.487 4.824 4.340 -0.004 0.000 0.267 80 L C -0.439 176.431 176.870 -0.001 0.000 1.009 80 L CA -0.727 54.116 54.840 0.005 0.000 0.819 80 L CB 2.361 44.426 42.059 0.010 0.000 1.323 80 L HN 0.590 nan 8.230 nan 0.000 0.425 81 E N 0.719 120.918 120.200 -0.002 0.000 2.238 81 E HA 0.478 4.826 4.350 -0.004 0.000 0.267 81 E C -1.745 174.851 176.600 -0.007 0.000 0.887 81 E CA -0.651 55.746 56.400 -0.005 0.000 0.769 81 E CB 2.571 32.268 29.700 -0.006 0.000 1.187 81 E HN 0.386 nan 8.360 nan 0.000 0.416 82 D N 1.547 121.942 120.400 -0.009 0.000 2.947 82 D HA 0.252 4.890 4.640 -0.004 0.000 0.224 82 D C -1.629 174.661 176.300 -0.016 0.000 1.230 82 D CA -0.482 53.510 54.000 -0.013 0.000 0.871 82 D CB 1.400 42.195 40.800 -0.008 0.000 1.671 82 D HN 0.103 nan 8.370 nan 0.000 0.507 83 Q N 0.703 120.486 119.800 -0.027 0.000 2.345 83 Q HA 0.946 5.283 4.340 -0.004 0.000 0.268 83 Q C -1.201 174.766 176.000 -0.055 0.000 1.054 83 Q CA -0.968 54.818 55.803 -0.029 0.000 0.835 83 Q CB 2.432 31.155 28.738 -0.025 0.000 1.339 83 Q HN 0.435 nan 8.270 nan 0.000 0.447 84 A N 1.621 124.416 122.820 -0.041 0.000 2.566 84 A HA 0.742 5.060 4.320 -0.004 0.000 0.297 84 A C -2.797 174.792 177.584 0.008 0.000 1.059 84 A CA -1.619 50.375 52.037 -0.072 0.000 0.691 84 A CB 0.965 19.949 19.000 -0.026 0.000 1.282 84 A HN 0.495 nan 8.150 nan 0.000 0.401 85 P HA 0.043 nan 4.420 nan 0.000 0.266 85 P C 1.167 178.550 177.300 0.139 0.000 1.193 85 P CA 0.682 63.841 63.100 0.098 0.000 0.770 85 P CB 0.639 32.407 31.700 0.113 0.000 0.836 86 S N 0.388 116.164 115.700 0.127 0.000 2.419 86 S HA -0.148 4.320 4.470 -0.004 0.000 0.233 86 S C 1.401 176.058 174.600 0.096 0.000 1.016 86 S CA 1.753 60.007 58.200 0.089 0.000 0.974 86 S CB -1.484 61.742 63.200 0.043 0.000 0.786 86 S HN 0.607 nan 8.310 nan 0.000 0.492 87 T N -1.722 112.921 114.554 0.148 0.000 3.065 87 T HA 0.134 4.481 4.350 -0.004 0.000 0.252 87 T C 0.543 175.309 174.700 0.110 0.000 1.099 87 T CA 0.064 62.240 62.100 0.128 0.000 1.063 87 T CB -0.703 68.291 68.868 0.209 0.000 0.948 87 T HN 0.653 nan 8.240 nan 0.000 0.506 88 H N 2.702 121.806 119.070 0.055 0.000 2.886 88 H HA 0.237 4.791 4.556 -0.004 0.000 0.329 88 H C -0.233 175.105 175.328 0.017 0.000 1.044 88 H CA -0.146 55.920 56.048 0.031 0.000 1.456 88 H CB 0.212 29.987 29.762 0.022 0.000 1.464 88 H HN 0.053 nan 8.280 nan 0.000 0.573 89 N N 5.976 124.239 118.700 -0.730 0.000 2.469 89 N HA 0.121 4.859 4.740 -0.004 0.000 0.239 89 N C -0.255 174.926 175.510 -0.547 0.000 1.053 89 N CA -0.221 52.549 53.050 -0.467 0.000 0.937 89 N CB 1.184 39.516 38.487 -0.258 0.000 1.163 89 N HN 0.446 nan 8.380 nan 0.000 0.509 90 V N -0.114 119.657 119.914 -0.239 0.000 3.319 90 V HA 0.278 4.395 4.120 -0.004 0.000 0.303 90 V C 0.593 176.606 176.094 -0.135 0.000 1.094 90 V CA -0.403 61.851 62.300 -0.077 0.000 1.106 90 V CB 0.989 32.814 31.823 0.003 0.000 1.099 90 V HN 0.361 nan 8.190 nan 0.000 0.476 91 E N 1.135 121.267 120.200 -0.113 0.000 2.216 91 E HA 0.558 4.905 4.350 -0.004 0.000 0.279 91 E C -0.973 175.466 176.600 -0.268 0.000 0.997 91 E CA -0.488 55.798 56.400 -0.190 0.000 0.817 91 E CB 1.928 31.556 29.700 -0.120 0.000 1.096 91 E HN 0.604 nan 8.360 nan 0.000 0.393 92 V N 5.243 124.844 119.914 -0.522 0.000 2.417 92 V HA 0.284 4.402 4.120 -0.004 0.000 0.291 92 V C -2.142 173.593 176.094 -0.598 0.000 1.024 92 V CA -2.017 59.933 62.300 -0.583 0.000 0.861 92 V CB 1.736 33.019 31.823 -0.900 0.000 0.985 92 V HN 0.500 nan 8.190 nan 0.000 0.436 93 P HA 0.169 nan 4.420 nan 0.000 0.271 93 P C -0.747 176.411 177.300 -0.236 0.000 1.216 93 P CA -0.190 62.773 63.100 -0.229 0.000 0.771 93 P CB 0.398 32.017 31.700 -0.136 0.000 0.864 94 F N 1.771 121.743 119.950 0.037 0.000 2.506 94 F HA 0.111 4.636 4.527 -0.003 0.000 0.371 94 F C 0.852 176.617 175.800 -0.058 0.000 1.078 94 F CA 0.175 58.209 58.000 0.055 0.000 1.195 94 F CB 0.311 39.365 39.000 0.089 0.000 1.099 94 F HN 0.009 nan 8.300 nan 0.000 0.548 95 V N 5.320 125.243 119.914 0.016 0.000 2.370 95 V HA 0.320 4.437 4.120 -0.004 0.000 0.283 95 V C 0.140 176.231 176.094 -0.005 0.000 1.023 95 V CA -1.049 61.182 62.300 -0.114 0.000 0.857 95 V CB 1.279 32.801 31.823 -0.500 0.000 0.985 95 V HN 0.544 nan 8.190 nan 0.000 0.443 96 K N 2.517 122.949 120.400 0.053 0.000 2.098 96 K HA 0.713 5.031 4.320 -0.004 0.000 0.258 96 K C -0.464 176.118 176.600 -0.030 0.000 0.973 96 K CA -0.439 55.849 56.287 0.002 0.000 0.898 96 K CB 2.090 34.678 32.500 0.147 0.000 1.057 96 K HN 0.673 nan 8.250 nan 0.000 0.447 97 T N 2.164 116.555 114.554 -0.272 0.000 2.937 97 T HA 0.518 4.865 4.350 -0.004 0.000 0.297 97 T C -0.984 173.445 174.700 -0.452 0.000 0.991 97 T CA -0.582 61.407 62.100 -0.185 0.000 0.990 97 T CB 0.281 69.082 68.868 -0.111 0.000 0.991 97 T HN 0.247 nan 8.240 nan 0.000 0.440 98 F N 1.276 121.245 119.950 0.031 0.000 2.540 98 F HA 0.552 5.078 4.527 -0.002 0.000 0.317 98 F C 0.635 176.361 175.800 -0.123 0.000 1.104 98 F CA -0.828 57.127 58.000 -0.075 0.000 0.913 98 F CB 2.221 41.190 39.000 -0.053 0.000 1.170 98 F HN 0.330 nan 8.300 nan 0.000 0.450 99 T N 2.457 116.953 114.554 -0.097 0.000 2.794 99 T HA 0.522 4.870 4.350 -0.004 0.000 0.280 99 T C -1.178 173.331 174.700 -0.318 0.000 0.987 99 T CA -0.518 61.526 62.100 -0.094 0.000 0.993 99 T CB 0.550 69.395 68.868 -0.039 0.000 0.939 99 T HN 0.275 nan 8.240 nan 0.000 0.449 100 Y N 0.666 121.022 120.300 0.093 0.000 2.562 100 Y HA 0.585 5.132 4.550 -0.004 0.000 0.343 100 Y C 0.612 176.550 175.900 0.065 0.000 1.025 100 Y CA -1.004 57.139 58.100 0.073 0.000 1.082 100 Y CB 1.869 40.364 38.460 0.059 0.000 1.264 100 Y HN 0.595 nan 8.280 nan 0.000 0.478 101 S N 0.987 116.821 115.700 0.224 0.000 2.541 101 S HA 0.627 5.094 4.470 -0.004 0.000 0.283 101 S C -1.127 173.573 174.600 0.167 0.000 1.196 101 S CA -0.602 57.697 58.200 0.164 0.000 1.062 101 S CB 0.515 63.789 63.200 0.125 0.000 1.009 101 S HN 0.418 nan 8.310 nan 0.000 0.502 102 V N 6.883 126.892 119.914 0.159 0.000 2.432 102 V HA 0.272 4.389 4.120 -0.004 0.000 0.275 102 V C 0.914 177.132 176.094 0.206 0.000 1.043 102 V CA -0.256 62.114 62.300 0.118 0.000 0.925 102 V CB 0.905 32.757 31.823 0.048 0.000 0.985 102 V HN 0.967 nan 8.190 nan 0.000 0.466 103 L N 2.120 123.421 121.223 0.130 0.000 2.298 103 L HA 0.393 4.730 4.340 -0.004 0.000 0.209 103 L C 0.437 177.440 176.870 0.222 0.000 1.084 103 L CA 0.735 55.684 54.840 0.181 0.000 0.816 103 L CB 0.232 42.348 42.059 0.096 0.000 0.967 103 L HN 0.643 nan 8.230 nan 0.000 0.460 104 D N -1.246 119.140 120.400 -0.024 0.000 2.663 104 D HA 0.439 5.077 4.640 -0.004 0.000 0.233 104 D C -1.460 174.616 176.300 -0.374 0.000 1.240 104 D CA -0.381 53.544 54.000 -0.125 0.000 0.774 104 D CB 2.146 42.956 40.800 0.016 0.000 1.443 104 D HN -0.163 nan 8.370 nan 0.000 0.441 105 I N 2.280 122.587 120.570 -0.439 0.000 2.418 105 I HA 0.307 4.475 4.170 -0.004 0.000 0.287 105 I C -0.502 175.542 176.117 -0.121 0.000 1.008 105 I CA -0.569 60.554 61.300 -0.295 0.000 1.104 105 I CB 1.691 39.461 38.000 -0.383 0.000 1.264 105 I HN 0.043 nan 8.210 nan 0.000 0.438 106 Q N 7.652 127.419 119.800 -0.055 0.000 2.330 106 Q HA 0.438 4.776 4.340 -0.004 0.000 0.269 106 Q C -2.468 173.499 176.000 -0.054 0.000 1.022 106 Q CA -1.943 53.854 55.803 -0.010 0.000 0.796 106 Q CB 2.453 31.223 28.738 0.053 0.000 1.271 106 Q HN 0.281 nan 8.270 nan 0.000 0.450 107 P HA -0.106 nan 4.420 nan 0.000 0.267 107 P C 0.080 177.278 177.300 -0.170 0.000 1.200 107 P CA -0.042 62.990 63.100 -0.112 0.000 0.772 107 P CB 0.801 32.466 31.700 -0.058 0.000 0.855 108 N N 1.665 120.199 118.700 -0.276 0.000 2.381 108 N HA -0.088 4.650 4.740 -0.004 0.000 0.241 108 N C 1.288 176.750 175.510 -0.079 0.000 1.279 108 N CA 0.043 52.927 53.050 -0.277 0.000 0.896 108 N CB 0.553 38.877 38.487 -0.271 0.000 1.118 108 N HN 0.366 nan 8.380 nan 0.000 0.438 109 E N 1.115 121.315 120.200 -0.001 0.000 2.130 109 E HA -0.206 4.141 4.350 -0.004 0.000 0.196 109 E C -0.417 176.179 176.600 -0.007 0.000 0.998 109 E CA 1.415 57.822 56.400 0.013 0.000 0.806 109 E CB -0.205 29.516 29.700 0.036 0.000 0.738 109 E HN 0.616 nan 8.360 nan 0.000 0.459 110 D N -0.749 119.641 120.400 -0.017 0.000 2.411 110 D HA 0.113 4.751 4.640 -0.004 0.000 0.225 110 D C -1.881 174.397 176.300 -0.037 0.000 1.156 110 D CA -2.040 51.947 54.000 -0.021 0.000 0.874 110 D CB 1.193 41.983 40.800 -0.017 0.000 1.034 110 D HN -0.110 nan 8.370 nan 0.000 0.502 111 P HA -0.248 nan 4.420 nan 0.000 0.218 111 P C 1.188 178.464 177.300 -0.038 0.000 1.152 111 P CA 1.167 64.246 63.100 -0.035 0.000 0.857 111 P CB 0.065 31.752 31.700 -0.022 0.000 0.787 112 S N -2.375 113.306 115.700 -0.031 0.000 2.561 112 S HA 0.001 4.469 4.470 -0.004 0.000 0.225 112 S C 0.654 175.233 174.600 -0.035 0.000 0.977 112 S CA 0.058 58.241 58.200 -0.028 0.000 0.926 112 S CB -1.002 62.186 63.200 -0.019 0.000 0.769 112 S HN -0.051 nan 8.310 nan 0.000 0.533 113 L N 2.452 123.646 121.223 -0.048 0.000 2.399 113 L HA 0.496 4.834 4.340 -0.004 0.000 0.265 113 L C -2.000 174.817 176.870 -0.087 0.000 1.089 113 L CA -2.556 52.250 54.840 -0.057 0.000 0.802 113 L CB 0.715 42.742 42.059 -0.054 0.000 1.180 113 L HN 0.071 nan 8.230 nan 0.000 0.454 114 P HA 0.044 nan 4.420 nan 0.000 0.266 114 P C -0.737 176.454 177.300 -0.181 0.000 1.195 114 P CA -0.175 62.867 63.100 -0.095 0.000 0.768 114 P CB 0.645 32.310 31.700 -0.057 0.000 0.838 115 S N 2.060 117.656 115.700 -0.173 0.000 2.579 115 S HA 0.101 4.569 4.470 -0.004 0.000 0.275 115 S C 0.422 174.890 174.600 -0.220 0.000 1.345 115 S CA -0.306 57.748 58.200 -0.243 0.000 1.031 115 S CB -0.134 62.978 63.200 -0.146 0.000 0.892 115 S HN 0.449 nan 8.310 nan 0.000 0.529 116 H N 1.066 120.098 119.070 -0.063 0.000 2.562 116 H HA 0.404 4.959 4.556 -0.003 0.000 0.352 116 H C -0.255 175.015 175.328 -0.097 0.000 1.125 116 H CA -0.253 55.752 56.048 -0.072 0.000 1.379 116 H CB 0.335 30.059 29.762 -0.063 0.000 1.464 116 H HN 0.351 nan 8.280 nan 0.000 0.563 117 L N 1.093 122.334 121.223 0.029 0.000 2.329 117 L HA 0.254 4.592 4.340 -0.004 0.000 0.279 117 L C 0.429 177.258 176.870 -0.068 0.000 1.014 117 L CA -0.552 54.253 54.840 -0.058 0.000 0.814 117 L CB 1.889 43.902 42.059 -0.077 0.000 1.257 117 L HN 0.419 nan 8.230 nan 0.000 0.424 118 S N 3.555 119.206 115.700 -0.081 0.000 2.438 118 S HA 0.735 5.202 4.470 -0.004 0.000 0.316 118 S C -0.480 174.089 174.600 -0.051 0.000 1.084 118 S CA -0.470 57.691 58.200 -0.065 0.000 1.107 118 S CB 0.211 63.388 63.200 -0.038 0.000 0.981 118 S HN 0.392 nan 8.310 nan 0.000 0.466 122 D N -0.905 119.482 120.400 -0.021 0.000 2.363 122 D HA -0.083 4.555 4.640 -0.004 0.000 0.226 122 D C 0.549 176.857 176.300 0.014 0.000 1.020 122 D CA 0.464 54.464 54.000 0.000 0.000 0.892 122 D CB 0.232 41.025 40.800 -0.011 0.000 0.900 122 D HN 0.555 nan 8.370 nan 0.000 0.531 123 E N -0.283 119.930 120.200 0.021 0.000 2.481 123 E HA 0.220 4.567 4.350 -0.004 0.000 0.198 123 E C 0.754 177.371 176.600 0.028 0.000 1.027 123 E CA 0.233 56.647 56.400 0.023 0.000 0.900 123 E CB 0.408 30.122 29.700 0.023 0.000 0.993 123 E HN 0.416 nan 8.360 nan 0.000 0.482 124 G N 1.713 110.536 108.800 0.037 0.000 2.141 124 G HA2 -0.182 3.775 3.960 -0.004 0.000 0.231 124 G HA3 -0.182 3.775 3.960 -0.004 0.000 0.231 124 G C -0.220 174.705 174.900 0.042 0.000 0.984 124 G CA -0.210 44.913 45.100 0.038 0.000 0.660 124 G HN 0.147 nan 8.290 nan 0.000 0.525 125 E N 1.095 121.328 120.200 0.054 0.000 2.151 125 E HA 0.521 4.869 4.350 -0.004 0.000 0.275 125 E C 0.389 177.032 176.600 0.071 0.000 0.936 125 E CA 0.091 56.521 56.400 0.050 0.000 0.777 125 E CB 1.791 31.516 29.700 0.042 0.000 1.108 125 E HN 0.554 nan 8.360 nan 0.000 0.401 126 S N 3.191 118.915 115.700 0.040 0.000 2.646 126 S HA 0.691 5.158 4.470 -0.004 0.000 0.276 126 S C 0.085 174.672 174.600 -0.023 0.000 1.222 126 S CA -0.942 57.272 58.200 0.023 0.000 1.014 126 S CB 1.472 64.678 63.200 0.010 0.000 0.991 126 S HN 0.564 nan 8.310 nan 0.000 0.533 127 R N 0.281 120.732 120.500 -0.081 0.000 2.604 127 R HA 0.549 4.887 4.340 -0.004 0.000 0.281 127 R C -0.985 175.228 176.300 -0.145 0.000 1.020 127 R CA -0.818 55.205 56.100 -0.129 0.000 0.899 127 R CB 1.170 31.355 30.300 -0.191 0.000 1.205 127 R HN 0.553 nan 8.270 nan 0.000 0.450 128 E N 1.795 121.922 120.200 -0.123 0.000 2.538 128 E HA -0.033 4.315 4.350 -0.004 0.000 0.207 128 E C -0.050 176.469 176.600 -0.135 0.000 1.002 128 E CA 0.138 56.466 56.400 -0.120 0.000 0.952 128 E CB 0.568 30.202 29.700 -0.110 0.000 1.031 128 E HN 0.788 nan 8.360 nan 0.000 0.476 129 D N 0.302 120.621 120.400 -0.135 0.000 2.348 129 D HA -0.035 4.602 4.640 -0.004 0.000 0.211 129 D C 0.724 176.962 176.300 -0.102 0.000 0.998 129 D CA -0.001 53.926 54.000 -0.121 0.000 0.873 129 D CB 0.507 41.241 40.800 -0.110 0.000 0.925 129 D HN 0.115 nan 8.370 nan 0.000 0.524 130 L N 1.206 122.363 121.223 -0.111 0.000 2.325 130 L HA 0.269 4.607 4.340 -0.004 0.000 0.279 130 L C 0.325 177.173 176.870 -0.036 0.000 1.054 130 L CA -0.568 54.221 54.840 -0.085 0.000 0.804 130 L CB 1.573 43.556 42.059 -0.128 0.000 1.200 130 L HN -0.198 nan 8.230 nan 0.000 0.436 134 P HA -0.019 nan 4.420 nan 0.000 0.223 134 P C 0.232 177.549 177.300 0.028 0.000 1.151 134 P CA 0.818 63.933 63.100 0.025 0.000 0.787 134 P CB 0.169 31.889 31.700 0.034 0.000 0.788 135 D N -0.132 120.291 120.400 0.039 0.000 2.451 135 D HA 0.051 4.689 4.640 -0.004 0.000 0.254 135 D C 1.237 177.552 176.300 0.024 0.000 1.204 135 D CA 0.315 54.336 54.000 0.035 0.000 0.896 135 D CB 1.204 42.030 40.800 0.044 0.000 1.136 135 D HN -0.007 nan 8.370 nan 0.000 0.499 136 A N 4.741 127.572 122.820 0.019 0.000 1.835 136 A HA -0.092 4.225 4.320 -0.004 0.000 0.215 136 A C 2.149 179.742 177.584 0.015 0.000 1.199 136 A CA 1.976 54.021 52.037 0.013 0.000 0.615 136 A CB -0.882 18.124 19.000 0.011 0.000 0.838 136 A HN 0.673 nan 8.150 nan 0.000 0.444 137 A N -0.911 121.919 122.820 0.018 0.000 1.978 137 A HA -0.084 4.234 4.320 -0.004 0.000 0.220 137 A C 2.163 179.761 177.584 0.023 0.000 1.170 137 A CA 1.846 53.895 52.037 0.019 0.000 0.636 137 A CB -0.594 18.418 19.000 0.019 0.000 0.810 137 A HN 0.645 nan 8.150 nan 0.000 0.448 138 L N -0.676 120.563 121.223 0.027 0.000 2.072 138 L HA 0.033 4.371 4.340 -0.004 0.000 0.205 138 L C 2.688 179.575 176.870 0.028 0.000 1.079 138 L CA 1.936 56.795 54.840 0.032 0.000 0.752 138 L CB -0.541 41.541 42.059 0.040 0.000 0.906 138 L HN 0.317 nan 8.230 nan 0.000 0.436 139 A N -1.714 121.119 122.820 0.020 0.000 1.969 139 A HA -0.150 4.168 4.320 -0.004 0.000 0.218 139 A C 2.216 179.807 177.584 0.012 0.000 1.169 139 A CA 1.999 54.042 52.037 0.010 0.000 0.635 139 A CB -1.029 17.971 19.000 0.000 0.000 0.810 139 A HN 0.489 nan 8.150 nan 0.000 0.445 140 T N -0.295 114.269 114.554 0.016 0.000 2.777 140 T HA -0.140 4.207 4.350 -0.004 0.000 0.266 140 T C 2.074 176.793 174.700 0.031 0.000 1.040 140 T CA 1.380 63.493 62.100 0.021 0.000 1.141 140 T CB -0.204 68.675 68.868 0.019 0.000 0.868 140 T HN 0.396 nan 8.240 nan 0.000 0.444 141 Q N 0.414 120.234 119.800 0.032 0.000 2.124 141 Q HA 0.016 4.354 4.340 -0.004 0.000 0.202 141 Q C 2.429 178.460 176.000 0.053 0.000 0.977 141 Q CA 1.085 56.913 55.803 0.040 0.000 0.850 141 Q CB -0.359 28.401 28.738 0.037 0.000 0.901 141 Q HN 0.571 nan 8.270 nan 0.000 0.429 142 I N 0.301 120.900 120.570 0.048 0.000 2.163 142 I HA -0.267 3.900 4.170 -0.004 0.000 0.240 142 I C 2.539 178.703 176.117 0.079 0.000 1.081 142 I CA 1.023 62.358 61.300 0.058 0.000 1.353 142 I CB -0.328 37.689 38.000 0.029 0.000 1.054 142 I HN 0.114 nan 8.210 nan 0.000 0.407 143 K N 0.851 121.283 120.400 0.052 0.000 2.074 143 K HA -0.255 4.063 4.320 -0.004 0.000 0.209 143 K C 2.063 178.737 176.600 0.124 0.000 1.048 143 K CA 1.835 58.169 56.287 0.077 0.000 0.926 143 K CB -0.030 32.494 32.500 0.039 0.000 0.713 143 K HN 0.253 nan 8.250 nan 0.000 0.444 144 E N -0.104 120.148 120.200 0.087 0.000 2.051 144 E HA -0.178 4.169 4.350 -0.004 0.000 0.192 144 E C 2.230 178.883 176.600 0.089 0.000 0.991 144 E CA 1.114 57.560 56.400 0.076 0.000 0.799 144 E CB 0.184 29.915 29.700 0.051 0.000 0.748 144 E HN 0.203 nan 8.360 nan 0.000 0.449 145 Q N -0.471 119.390 119.800 0.103 0.000 2.079 145 Q HA -0.155 4.183 4.340 -0.004 0.000 0.200 145 Q C 2.090 178.164 176.000 0.125 0.000 0.974 145 Q CA 1.041 56.902 55.803 0.097 0.000 0.840 145 Q CB -0.395 28.400 28.738 0.095 0.000 0.898 145 Q HN 0.306 nan 8.270 nan 0.000 0.430 146 F N 2.338 122.300 119.950 0.020 0.000 2.102 146 F HA -0.202 4.323 4.527 -0.004 0.000 0.298 146 F C 1.464 177.273 175.800 0.016 0.000 1.105 146 F CA 1.629 59.641 58.000 0.020 0.000 1.239 146 F CB -0.080 38.932 39.000 0.021 0.000 0.991 146 F HN 0.048 nan 8.300 nan 0.000 0.474 147 D N -0.355 120.144 120.400 0.164 0.000 2.221 147 D HA -0.164 4.474 4.640 -0.004 0.000 0.204 147 D C 2.491 178.771 176.300 -0.034 0.000 0.982 147 D CA 1.523 55.550 54.000 0.045 0.000 0.857 147 D CB -0.480 40.378 40.800 0.097 0.000 0.934 147 D HN 0.418 nan 8.370 nan 0.000 0.475 148 S N -1.407 114.282 115.700 -0.019 0.000 2.461 148 S HA 0.166 4.634 4.470 -0.004 0.000 0.228 148 S C 1.825 176.385 174.600 -0.066 0.000 1.005 148 S CA 0.939 59.122 58.200 -0.028 0.000 0.942 148 S CB 0.382 63.581 63.200 -0.002 0.000 0.776 148 S HN 0.323 nan 8.310 nan 0.000 0.514 149 G N 0.541 109.269 108.800 -0.120 0.000 2.184 149 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.206 149 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.206 149 G C -0.030 174.809 174.900 -0.102 0.000 0.995 149 G CA -0.127 44.884 45.100 -0.149 0.000 0.651 149 G HN 0.558 nan 8.290 nan 0.000 0.511 150 K N 0.832 121.197 120.400 -0.058 0.000 2.319 150 K HA 0.339 4.657 4.320 -0.004 0.000 0.265 150 K C 0.517 177.112 176.600 -0.009 0.000 1.000 150 K CA -0.173 56.103 56.287 -0.019 0.000 0.943 150 K CB 0.638 33.143 32.500 0.009 0.000 0.950 150 K HN 0.334 nan 8.250 nan 0.000 0.485 151 E N 2.128 122.337 120.200 0.016 0.000 2.257 151 E HA 0.058 4.405 4.350 -0.004 0.000 0.278 151 E C -1.085 175.567 176.600 0.086 0.000 1.049 151 E CA -0.462 55.969 56.400 0.052 0.000 0.876 151 E CB 0.648 30.377 29.700 0.047 0.000 1.035 151 E HN 0.156 nan 8.360 nan 0.000 0.419 152 V N 6.647 126.647 119.914 0.143 0.000 2.432 152 V HA 0.232 4.350 4.120 -0.004 0.000 0.275 152 V C 0.184 176.355 176.094 0.129 0.000 1.043 152 V CA -0.527 61.859 62.300 0.144 0.000 0.925 152 V CB 1.011 32.950 31.823 0.194 0.000 0.985 152 V HN 0.622 nan 8.190 nan 0.000 0.466 153 L N 6.141 127.426 121.223 0.103 0.000 2.298 153 L HA 0.556 4.893 4.340 -0.004 0.000 0.284 153 L C -0.159 176.774 176.870 0.105 0.000 1.013 153 L CA -0.737 54.164 54.840 0.102 0.000 0.824 153 L CB 1.787 43.891 42.059 0.076 0.000 1.221 153 L HN 0.629 nan 8.230 nan 0.000 0.418 154 V N 2.061 122.055 119.914 0.133 0.000 2.567 154 V HA 0.538 4.656 4.120 -0.004 0.000 0.289 154 V C -0.001 176.197 176.094 0.172 0.000 1.049 154 V CA -0.591 61.792 62.300 0.139 0.000 0.969 154 V CB 1.793 33.694 31.823 0.130 0.000 0.995 154 V HN 0.379 nan 8.190 nan 0.000 0.471 155 V N 5.187 125.189 119.914 0.147 0.000 2.350 155 V HA 0.374 4.491 4.120 -0.004 0.000 0.276 155 V C 0.099 176.311 176.094 0.196 0.000 1.028 155 V CA -0.403 61.989 62.300 0.152 0.000 0.860 155 V CB 1.453 33.336 31.823 0.100 0.000 0.990 155 V HN 0.796 nan 8.190 nan 0.000 0.453 156 V N 6.485 126.563 119.914 0.275 0.000 2.350 156 V HA 0.388 4.505 4.120 -0.004 0.000 0.276 156 V C 0.010 176.282 176.094 0.297 0.000 1.028 156 V CA -0.409 62.070 62.300 0.299 0.000 0.860 156 V CB 1.704 33.759 31.823 0.387 0.000 0.990 156 V HN 0.618 nan 8.190 nan 0.000 0.453 157 V N 4.248 124.331 119.914 0.281 0.000 2.483 157 V HA 0.586 4.703 4.120 -0.004 0.000 0.295 157 V C 0.224 176.555 176.094 0.396 0.000 1.035 157 V CA -0.227 62.238 62.300 0.274 0.000 0.896 157 V CB 1.851 33.783 31.823 0.181 0.000 0.986 157 V HN 0.852 nan 8.190 nan 0.000 0.447 158 S N 2.951 118.856 115.700 0.342 0.000 2.503 158 S HA 0.953 5.420 4.470 -0.004 0.000 0.301 158 S C -0.460 174.339 174.600 0.332 0.000 1.087 158 S CA 0.375 58.779 58.200 0.339 0.000 1.042 158 S CB 1.644 65.007 63.200 0.272 0.000 1.043 158 S HN 1.514 nan 8.310 nan 0.000 0.489 162 T N 2.246 116.722 114.554 -0.129 0.000 2.888 162 T HA 0.444 4.792 4.350 -0.004 0.000 0.301 162 T C -0.497 173.967 174.700 -0.395 0.000 1.001 162 T CA 0.589 62.469 62.100 -0.367 0.000 1.147 162 T CB 1.602 70.044 68.868 -0.710 0.000 0.931 162 T HN 0.242 nan 8.240 nan 0.000 0.541 163 E N 2.407 122.420 120.200 -0.312 0.000 2.185 163 E HA 0.343 4.690 4.350 -0.004 0.000 0.261 163 E C -0.552 175.966 176.600 -0.137 0.000 0.879 163 E CA -0.479 55.836 56.400 -0.142 0.000 0.756 163 E CB 1.787 31.465 29.700 -0.036 0.000 1.152 163 E HN 0.534 nan 8.360 nan 0.000 0.416 164 Q N 1.625 121.439 119.800 0.024 0.000 2.451 164 Q HA 0.449 4.786 4.340 -0.004 0.000 0.281 164 Q C -1.220 174.896 176.000 0.193 0.000 1.099 164 Q CA -0.923 54.945 55.803 0.108 0.000 0.806 164 Q CB 2.446 31.315 28.738 0.218 0.000 1.419 164 Q HN 0.305 nan 8.270 nan 0.000 0.427 165 V N 4.231 124.227 119.914 0.137 0.000 2.488 165 V HA 0.104 4.222 4.120 -0.004 0.000 0.277 165 V C 0.571 176.750 176.094 0.142 0.000 1.046 165 V CA 0.452 62.833 62.300 0.136 0.000 0.986 165 V CB 0.791 32.668 31.823 0.090 0.000 0.989 165 V HN 0.773 nan 8.190 nan 0.000 0.475 166 L N 3.199 124.506 121.223 0.139 0.000 2.840 166 L HA 0.369 4.706 4.340 -0.004 0.000 0.249 166 L C 0.705 177.624 176.870 0.081 0.000 1.119 166 L CA 0.362 55.269 54.840 0.112 0.000 0.930 166 L CB 0.545 42.667 42.059 0.105 0.000 1.295 166 L HN 0.594 nan 8.230 nan 0.000 0.534 167 Q N -0.336 119.515 119.800 0.084 0.000 2.456 167 Q HA 0.433 4.771 4.340 -0.004 0.000 0.283 167 Q C -1.248 174.794 176.000 0.071 0.000 1.084 167 Q CA -0.159 55.684 55.803 0.068 0.000 0.801 167 Q CB 3.611 32.385 28.738 0.061 0.000 1.434 167 Q HN -0.141 nan 8.270 nan 0.000 0.419 168 T N 1.116 115.706 114.554 0.060 0.000 2.912 168 T HA 0.689 5.036 4.350 -0.004 0.000 0.299 168 T C -1.685 173.048 174.700 0.054 0.000 1.052 168 T CA -0.428 61.710 62.100 0.062 0.000 0.996 168 T CB 1.031 69.937 68.868 0.063 0.000 1.070 168 T HN 0.639 nan 8.240 nan 0.000 0.465 169 K N 2.359 122.793 120.400 0.057 0.000 2.507 169 K HA 0.658 4.976 4.320 -0.004 0.000 0.284 169 K C -1.201 175.431 176.600 0.053 0.000 1.038 169 K CA -1.255 55.060 56.287 0.048 0.000 0.903 169 K CB 1.226 33.749 32.500 0.038 0.000 1.531 169 K HN 0.557 nan 8.250 nan 0.000 0.430 170 N N -0.797 117.929 118.700 0.043 0.000 2.381 170 N HA 0.633 5.370 4.740 -0.004 0.000 0.294 170 N C -1.372 174.158 175.510 0.033 0.000 1.216 170 N CA -1.145 51.931 53.050 0.043 0.000 0.803 170 N CB 2.005 40.515 38.487 0.038 0.000 1.372 170 N HN 0.728 nan 8.380 nan 0.000 0.500 171 A N 0.158 122.997 122.820 0.032 0.000 2.252 171 A HA 0.820 5.138 4.320 -0.004 0.000 0.305 171 A C -0.187 177.408 177.584 0.018 0.000 1.097 171 A CA -0.384 51.668 52.037 0.024 0.000 0.849 171 A CB 0.369 19.384 19.000 0.026 0.000 1.142 171 A HN 0.698 nan 8.150 nan 0.000 0.499 172 A N 0.000 122.828 122.820 0.014 0.000 2.254 172 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 172 A CA 0.000 52.043 52.037 0.010 0.000 0.836 172 A CB 0.000 19.005 19.000 0.009 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486