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 2wve_1_A DATA FIRST_RESID 9 DATA SEQUENCE SIIRFSVSLQ QNLLDELDNR IIKNGYSSRS ELVRDMIREK LVEDNWXXXN DATA SEQUENCE PNDESKIAVL VVIYDHHQRE LNQRMIDIFH ASGTHVLCTT HIHMDEHNCL DATA SEQUENCE ETIILQGNSF EIQRLQLEIG GLRGVKFAKL TKAS 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.616 174.600 0.027 0.000 1.055 9 S CA 0.000 58.212 58.200 0.020 0.000 1.107 9 S CB 0.000 63.211 63.200 0.018 0.000 0.593 10 I N 1.248 121.836 120.570 0.029 0.000 2.437 10 I HA 0.942 5.111 4.170 -0.002 0.000 0.298 10 I C -0.716 175.429 176.117 0.047 0.000 0.984 10 I CA -0.726 60.597 61.300 0.039 0.000 1.214 10 I CB 1.010 39.029 38.000 0.033 0.000 1.365 10 I HN 0.544 nan 8.210 nan 0.000 0.469 11 I N 5.194 125.807 120.570 0.070 0.000 2.892 11 I HA 0.664 4.833 4.170 -0.002 0.000 0.306 11 I C -0.435 175.758 176.117 0.126 0.000 1.078 11 I CA -0.892 60.462 61.300 0.091 0.000 1.032 11 I CB 1.999 40.060 38.000 0.101 0.000 1.229 11 I HN 0.685 nan 8.210 nan 0.000 0.435 12 R N 3.054 123.631 120.500 0.129 0.000 2.744 12 R HA 0.825 5.164 4.340 -0.002 0.000 0.279 12 R C -1.618 174.808 176.300 0.210 0.000 0.977 12 R CA -0.752 55.413 56.100 0.109 0.000 0.906 12 R CB 1.868 32.163 30.300 -0.007 0.000 1.197 12 R HN 0.596 nan 8.270 nan 0.000 0.463 13 F N -1.148 118.800 119.950 -0.002 0.000 2.613 13 F HA 0.648 5.174 4.527 -0.002 0.000 0.310 13 F C -0.584 175.213 175.800 -0.005 0.000 1.085 13 F CA -1.209 56.789 58.000 -0.003 0.000 0.945 13 F CB 1.949 40.947 39.000 -0.003 0.000 1.298 13 F HN 0.648 nan 8.300 nan 0.000 0.455 14 S N 1.177 116.874 115.700 -0.006 0.000 2.617 14 S HA 0.817 5.286 4.470 -0.002 0.000 0.283 14 S C -1.119 173.466 174.600 -0.026 0.000 1.189 14 S CA -0.603 57.537 58.200 -0.100 0.000 1.036 14 S CB 1.715 64.894 63.200 -0.035 0.000 1.014 14 S HN 0.734 nan 8.310 nan 0.000 0.522 15 V N 2.629 122.496 119.914 -0.079 0.000 2.448 15 V HA 0.467 4.586 4.120 -0.002 0.000 0.295 15 V C -0.056 176.033 176.094 -0.009 0.000 1.025 15 V CA -0.625 61.669 62.300 -0.011 0.000 0.859 15 V CB 1.706 33.502 31.823 -0.045 0.000 0.988 15 V HN 1.034 nan 8.190 nan 0.000 0.431 16 S N 6.444 122.153 115.700 0.014 0.000 2.554 16 S HA 0.854 5.323 4.470 -0.002 0.000 0.278 16 S C -0.351 174.249 174.600 0.001 0.000 1.242 16 S CA -0.480 57.723 58.200 0.005 0.000 1.051 16 S CB 0.930 64.137 63.200 0.011 0.000 0.986 16 S HN 0.735 nan 8.310 nan 0.000 0.502 17 L N -0.268 120.951 121.223 -0.006 0.000 2.838 17 L HA 0.563 4.902 4.340 -0.002 0.000 0.266 17 L C -1.444 175.421 176.870 -0.009 0.000 1.040 17 L CA -1.265 53.570 54.840 -0.008 0.000 0.906 17 L CB 1.235 43.286 42.059 -0.013 0.000 1.501 17 L HN 0.299 nan 8.230 nan 0.000 0.407 18 Q N 0.909 120.704 119.800 -0.008 0.000 2.260 18 Q HA 0.156 4.495 4.340 -0.002 0.000 0.238 18 Q C 0.242 176.237 176.000 -0.010 0.000 0.948 18 Q CA -0.392 55.407 55.803 -0.007 0.000 0.895 18 Q CB 1.772 30.507 28.738 -0.005 0.000 1.218 18 Q HN 0.779 nan 8.270 nan 0.000 0.470 19 Q N 1.994 121.789 119.800 -0.009 0.000 2.077 19 Q HA -0.250 4.089 4.340 -0.002 0.000 0.206 19 Q C 1.590 177.584 176.000 -0.009 0.000 0.989 19 Q CA 2.286 58.084 55.803 -0.009 0.000 0.853 19 Q CB -0.193 28.541 28.738 -0.008 0.000 0.907 19 Q HN 0.754 nan 8.270 nan 0.000 0.418 20 N N -0.584 118.112 118.700 -0.007 0.000 2.061 20 N HA -0.211 4.528 4.740 -0.002 0.000 0.193 20 N C 1.724 177.229 175.510 -0.008 0.000 1.030 20 N CA 1.671 54.717 53.050 -0.006 0.000 0.856 20 N CB -0.208 38.277 38.487 -0.004 0.000 1.023 20 N HN 0.372 nan 8.380 nan 0.000 0.424 21 L N 1.141 122.359 121.223 -0.009 0.000 2.093 21 L HA -0.024 4.315 4.340 -0.002 0.000 0.208 21 L C 2.357 179.215 176.870 -0.020 0.000 1.085 21 L CA 1.026 55.859 54.840 -0.012 0.000 0.755 21 L CB -0.936 41.116 42.059 -0.012 0.000 0.904 21 L HN 0.261 nan 8.230 nan 0.000 0.435 22 L N -0.603 120.608 121.223 -0.020 0.000 2.083 22 L HA -0.175 4.163 4.340 -0.002 0.000 0.209 22 L C 1.993 178.849 176.870 -0.023 0.000 1.083 22 L CA 1.789 56.614 54.840 -0.025 0.000 0.752 22 L CB -0.877 41.168 42.059 -0.023 0.000 0.899 22 L HN 0.270 nan 8.230 nan 0.000 0.433 23 D N -0.140 120.250 120.400 -0.016 0.000 2.097 23 D HA -0.200 4.439 4.640 -0.002 0.000 0.195 23 D C 2.097 178.389 176.300 -0.012 0.000 0.989 23 D CA 1.648 55.640 54.000 -0.012 0.000 0.827 23 D CB -0.093 40.702 40.800 -0.008 0.000 0.966 23 D HN 0.513 nan 8.370 nan 0.000 0.456 24 E N -0.054 120.139 120.200 -0.013 0.000 2.077 24 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 24 E C 2.060 178.647 176.600 -0.022 0.000 0.989 24 E CA 0.342 56.735 56.400 -0.012 0.000 0.800 24 E CB -0.081 29.613 29.700 -0.009 0.000 0.746 24 E HN 0.106 nan 8.360 nan 0.000 0.452 25 L N 1.635 122.836 121.223 -0.036 0.000 1.994 25 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 25 L C 1.539 178.375 176.870 -0.057 0.000 1.071 25 L CA 1.996 56.798 54.840 -0.063 0.000 0.745 25 L CB -0.379 41.637 42.059 -0.072 0.000 0.892 25 L HN -0.047 nan 8.230 nan 0.000 0.431 26 D N -0.569 119.809 120.400 -0.037 0.000 2.144 26 D HA -0.207 4.432 4.640 -0.002 0.000 0.199 26 D C 2.028 178.327 176.300 -0.002 0.000 0.984 26 D CA 1.125 55.112 54.000 -0.021 0.000 0.834 26 D CB -0.395 40.395 40.800 -0.016 0.000 0.955 26 D HN 0.493 nan 8.370 nan 0.000 0.465 27 N N 0.619 119.318 118.700 -0.000 0.000 2.120 27 N HA -0.184 4.555 4.740 -0.002 0.000 0.188 27 N C 1.858 177.386 175.510 0.030 0.000 1.024 27 N CA 0.839 53.897 53.050 0.012 0.000 0.852 27 N CB 0.147 38.639 38.487 0.008 0.000 1.003 27 N HN -0.041 nan 8.380 nan 0.000 0.424 28 R N 1.310 121.826 120.500 0.027 0.000 2.092 28 R HA 0.103 4.442 4.340 -0.002 0.000 0.231 28 R C 2.237 178.627 176.300 0.149 0.000 1.119 28 R CA 0.911 57.052 56.100 0.068 0.000 0.970 28 R CB -0.733 29.586 30.300 0.033 0.000 0.864 28 R HN 0.304 nan 8.270 nan 0.000 0.440 29 I N -0.042 120.581 120.570 0.089 0.000 2.226 29 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 29 I C 2.074 178.296 176.117 0.175 0.000 1.100 29 I CA 1.391 62.800 61.300 0.182 0.000 1.374 29 I CB -0.200 37.824 38.000 0.041 0.000 1.057 29 I HN 0.150 nan 8.210 nan 0.000 0.413 30 I N 0.435 121.059 120.570 0.090 0.000 2.202 30 I HA -0.309 3.860 4.170 -0.002 0.000 0.242 30 I C 2.598 178.751 176.117 0.059 0.000 1.091 30 I CA 1.415 62.752 61.300 0.061 0.000 1.368 30 I CB -0.358 37.664 38.000 0.036 0.000 1.058 30 I HN 0.166 nan 8.210 nan 0.000 0.410 31 K N 0.854 121.293 120.400 0.066 0.000 2.097 31 K HA -0.157 4.162 4.320 -0.002 0.000 0.205 31 K C 1.493 178.118 176.600 0.043 0.000 1.050 31 K CA 1.670 57.986 56.287 0.049 0.000 0.938 31 K CB 0.068 32.597 32.500 0.049 0.000 0.718 31 K HN 0.208 nan 8.250 nan 0.000 0.442 32 N N -1.032 117.713 118.700 0.076 0.000 2.299 32 N HA 0.098 4.836 4.740 -0.002 0.000 0.187 32 N C 0.143 175.592 175.510 -0.102 0.000 1.099 32 N CA 0.856 53.900 53.050 -0.011 0.000 0.867 32 N CB 1.323 39.810 38.487 0.000 0.000 0.974 32 N HN 0.364 nan 8.380 nan 0.000 0.477 33 G N 0.057 108.851 108.800 -0.010 0.000 2.160 33 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.244 33 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.244 33 G C -0.468 174.404 174.900 -0.048 0.000 1.022 33 G CA -0.344 44.740 45.100 -0.027 0.000 0.741 33 G HN 0.307 nan 8.290 nan 0.000 0.508 34 Y N 0.896 121.194 120.300 -0.003 0.000 2.683 34 Y HA 0.212 4.760 4.550 -0.002 0.000 0.340 34 Y C 2.163 178.060 175.900 -0.005 0.000 1.245 34 Y CA 0.882 58.980 58.100 -0.004 0.000 1.485 34 Y CB 0.805 39.263 38.460 -0.004 0.000 1.328 34 Y HN 0.345 nan 8.280 nan 0.000 0.603 35 S N -0.042 115.746 115.700 0.148 0.000 2.414 35 S HA 0.040 4.509 4.470 -0.002 0.000 0.227 35 S C 0.519 175.162 174.600 0.071 0.000 1.022 35 S CA 0.579 58.827 58.200 0.079 0.000 0.958 35 S CB -0.242 62.989 63.200 0.052 0.000 0.797 35 S HN 0.679 nan 8.310 nan 0.000 0.493 36 S N -0.642 115.108 115.700 0.084 0.000 2.661 36 S HA 0.528 4.997 4.470 -0.002 0.000 0.268 36 S C 0.080 174.679 174.600 -0.002 0.000 1.162 36 S CA -1.062 57.157 58.200 0.032 0.000 0.817 36 S CB 1.051 64.258 63.200 0.011 0.000 1.141 36 S HN 0.135 nan 8.310 nan 0.000 0.477 37 R N 0.642 121.117 120.500 -0.041 0.000 2.073 37 R HA 0.058 4.397 4.340 -0.002 0.000 0.229 37 R C 2.268 178.518 176.300 -0.084 0.000 1.120 37 R CA 1.655 57.705 56.100 -0.084 0.000 0.967 37 R CB -0.673 29.577 30.300 -0.082 0.000 0.862 37 R HN 0.654 nan 8.270 nan 0.000 0.436 38 S N 0.870 116.531 115.700 -0.065 0.000 2.383 38 S HA -0.189 4.280 4.470 -0.002 0.000 0.229 38 S C 1.775 176.362 174.600 -0.022 0.000 1.030 38 S CA 1.154 59.318 58.200 -0.060 0.000 1.002 38 S CB -0.155 63.012 63.200 -0.056 0.000 0.829 38 S HN 0.360 nan 8.310 nan 0.000 0.467 39 E N 1.091 121.294 120.200 0.006 0.000 2.077 39 E HA -0.138 4.210 4.350 -0.002 0.000 0.193 39 E C 2.128 178.767 176.600 0.065 0.000 0.989 39 E CA 0.868 57.302 56.400 0.056 0.000 0.800 39 E CB -0.220 29.545 29.700 0.108 0.000 0.746 39 E HN 0.482 nan 8.360 nan 0.000 0.452 40 L N 0.533 121.742 121.223 -0.023 0.000 2.046 40 L HA -0.167 4.171 4.340 -0.002 0.000 0.208 40 L C 2.420 179.248 176.870 -0.070 0.000 1.077 40 L CA 0.988 55.734 54.840 -0.157 0.000 0.747 40 L CB -0.111 41.626 42.059 -0.537 0.000 0.896 40 L HN -0.002 nan 8.230 nan 0.000 0.432 41 V N -0.068 119.811 119.914 -0.058 0.000 2.358 41 V HA -0.248 3.871 4.120 -0.002 0.000 0.246 41 V C 2.686 178.795 176.094 0.025 0.000 1.047 41 V CA 1.827 64.117 62.300 -0.017 0.000 1.035 41 V CB -0.673 31.139 31.823 -0.018 0.000 0.658 41 V HN 0.440 nan 8.190 nan 0.000 0.452 42 R N -0.014 120.505 120.500 0.032 0.000 2.083 42 R HA -0.182 4.156 4.340 -0.002 0.000 0.237 42 R C 2.120 178.451 176.300 0.051 0.000 1.137 42 R CA 1.965 58.094 56.100 0.049 0.000 0.951 42 R CB -0.517 29.812 30.300 0.048 0.000 0.851 42 R HN 0.523 nan 8.270 nan 0.000 0.434 43 D N 0.300 120.737 120.400 0.062 0.000 2.149 43 D HA -0.187 4.452 4.640 -0.002 0.000 0.198 43 D C 1.721 178.055 176.300 0.057 0.000 0.990 43 D CA 1.194 55.238 54.000 0.073 0.000 0.839 43 D CB -0.139 40.736 40.800 0.125 0.000 0.948 43 D HN 0.072 nan 8.370 nan 0.000 0.460 44 M N 0.170 119.797 119.600 0.045 0.000 2.200 44 M HA 0.014 4.493 4.480 -0.002 0.000 0.265 44 M C 1.811 178.128 176.300 0.029 0.000 1.066 44 M CA 1.052 56.371 55.300 0.032 0.000 1.127 44 M CB -0.239 32.370 32.600 0.016 0.000 1.379 44 M HN -0.057 nan 8.290 nan 0.000 0.420 45 I N -0.828 119.763 120.570 0.035 0.000 2.179 45 I HA -0.315 3.854 4.170 -0.002 0.000 0.242 45 I C 2.583 178.718 176.117 0.029 0.000 1.088 45 I CA 1.420 62.741 61.300 0.034 0.000 1.357 45 I CB -0.573 37.456 38.000 0.049 0.000 1.051 45 I HN 0.340 nan 8.210 nan 0.000 0.409 46 R N 1.171 121.692 120.500 0.034 0.000 2.083 46 R HA -0.258 4.081 4.340 -0.002 0.000 0.237 46 R C 2.270 178.585 176.300 0.025 0.000 1.137 46 R CA 2.091 58.209 56.100 0.030 0.000 0.951 46 R CB -0.259 30.061 30.300 0.034 0.000 0.851 46 R HN 0.386 nan 8.270 nan 0.000 0.434 47 E N 0.171 120.388 120.200 0.027 0.000 2.058 47 E HA -0.225 4.124 4.350 -0.002 0.000 0.194 47 E C 1.572 178.180 176.600 0.013 0.000 0.997 47 E CA 1.260 57.674 56.400 0.022 0.000 0.801 47 E CB 0.143 29.860 29.700 0.027 0.000 0.746 47 E HN 0.101 nan 8.360 nan 0.000 0.450 48 K N 0.707 121.114 120.400 0.011 0.000 2.147 48 K HA -0.098 4.221 4.320 -0.002 0.000 0.205 48 K C 2.152 178.754 176.600 0.004 0.000 1.049 48 K CA 0.573 56.861 56.287 0.001 0.000 0.936 48 K CB -0.531 31.969 32.500 -0.001 0.000 0.722 48 K HN 0.307 nan 8.250 nan 0.000 0.446 49 L N 0.510 121.740 121.223 0.012 0.000 2.056 49 L HA -0.119 4.220 4.340 -0.002 0.000 0.207 49 L C 1.503 178.383 176.870 0.016 0.000 1.078 49 L CA 1.181 56.030 54.840 0.015 0.000 0.749 49 L CB 0.107 42.177 42.059 0.019 0.000 0.901 49 L HN -0.121 nan 8.230 nan 0.000 0.433 50 V N -0.897 119.026 119.914 0.015 0.000 3.647 50 V HA 0.038 4.157 4.120 -0.002 0.000 0.279 50 V C 0.997 177.098 176.094 0.011 0.000 1.314 50 V CA -0.076 62.233 62.300 0.015 0.000 1.125 50 V CB -0.178 31.654 31.823 0.016 0.000 0.907 50 V HN 0.324 nan 8.190 nan 0.000 0.434 51 E N 1.340 121.543 120.200 0.004 0.000 2.392 51 E HA 0.002 4.351 4.350 -0.002 0.000 0.264 51 E C -0.345 176.250 176.600 -0.008 0.000 1.024 51 E CA -0.500 55.897 56.400 -0.005 0.000 0.903 51 E CB 0.458 30.148 29.700 -0.015 0.000 0.963 51 E HN 0.249 nan 8.360 nan 0.000 0.432 52 D N 2.875 123.269 120.400 -0.010 0.000 2.583 52 D HA -0.050 4.589 4.640 -0.002 0.000 0.232 52 D C -0.461 175.820 176.300 -0.032 0.000 1.128 52 D CA 1.046 55.040 54.000 -0.009 0.000 0.859 52 D CB 0.107 40.901 40.800 -0.009 0.000 1.169 52 D HN 0.522 nan 8.370 nan 0.000 0.481 53 N N 1.054 119.748 118.700 -0.010 0.000 2.823 53 N HA 0.314 5.052 4.740 -0.002 0.000 0.251 53 N C -0.479 175.090 175.510 0.099 0.000 1.392 53 N CA -1.035 51.991 53.050 -0.039 0.000 0.864 53 N CB 0.756 39.218 38.487 -0.042 0.000 1.481 53 N HN 0.301 nan 8.380 nan 0.000 0.508 59 P HA 0.465 nan 4.420 nan 0.000 0.318 59 P C -0.460 176.795 177.300 -0.076 0.000 1.309 59 P CA -0.478 62.581 63.100 -0.069 0.000 0.736 59 P CB 0.247 31.912 31.700 -0.058 0.000 1.440 60 N N 0.439 119.103 118.700 -0.059 0.000 2.652 60 N HA -0.006 4.733 4.740 -0.002 0.000 0.259 60 N C -0.202 175.276 175.510 -0.053 0.000 1.240 60 N CA 0.143 53.162 53.050 -0.051 0.000 0.951 60 N CB -0.968 37.493 38.487 -0.043 0.000 1.281 60 N HN 0.381 nan 8.380 nan 0.000 0.507 61 D N 1.308 121.662 120.400 -0.076 0.000 2.502 61 D HA -0.033 4.606 4.640 -0.002 0.000 0.249 61 D C 0.886 177.147 176.300 -0.065 0.000 1.188 61 D CA 0.423 54.378 54.000 -0.075 0.000 0.890 61 D CB 0.480 41.215 40.800 -0.109 0.000 1.140 61 D HN 0.501 nan 8.370 nan 0.000 0.505 62 E N 1.723 121.905 120.200 -0.029 0.000 2.403 62 E HA 0.047 4.395 4.350 -0.002 0.000 0.188 62 E C 1.198 177.806 176.600 0.014 0.000 1.056 62 E CA 0.455 56.855 56.400 0.000 0.000 0.892 62 E CB -0.410 29.306 29.700 0.026 0.000 1.049 62 E HN 0.426 nan 8.360 nan 0.000 0.465 63 S N -0.568 115.124 115.700 -0.014 0.000 2.593 63 S HA 0.226 4.695 4.470 -0.002 0.000 0.236 63 S C 0.528 175.126 174.600 -0.004 0.000 0.991 63 S CA -0.478 57.722 58.200 -0.000 0.000 0.963 63 S CB 0.006 63.202 63.200 -0.007 0.000 0.865 63 S HN 0.174 nan 8.310 nan 0.000 0.488 64 K N 2.122 122.501 120.400 -0.035 0.000 2.448 64 K HA 0.246 4.565 4.320 -0.002 0.000 0.278 64 K C -0.181 176.475 176.600 0.094 0.000 1.009 64 K CA -0.025 56.245 56.287 -0.030 0.000 0.995 64 K CB 0.366 32.735 32.500 -0.217 0.000 0.917 64 K HN 0.320 nan 8.250 nan 0.000 0.481 65 I N 1.543 122.212 120.570 0.165 0.000 2.441 65 I HA 0.477 4.646 4.170 -0.002 0.000 0.295 65 I C 0.154 176.401 176.117 0.217 0.000 0.994 65 I CA -0.829 60.564 61.300 0.154 0.000 1.144 65 I CB 1.263 39.323 38.000 0.100 0.000 1.314 65 I HN 0.581 nan 8.210 nan 0.000 0.445 66 A N 5.439 128.342 122.820 0.139 0.000 2.587 66 A HA 0.824 5.143 4.320 -0.002 0.000 0.293 66 A C -1.525 176.073 177.584 0.023 0.000 1.087 66 A CA -0.527 51.561 52.037 0.084 0.000 0.692 66 A CB 1.913 20.973 19.000 0.101 0.000 1.291 66 A HN 0.330 nan 8.150 nan 0.000 0.407 67 V N 1.456 121.367 119.914 -0.005 0.000 2.444 67 V HA 0.477 4.596 4.120 -0.002 0.000 0.294 67 V C -0.911 175.178 176.094 -0.008 0.000 1.022 67 V CA -0.429 61.865 62.300 -0.009 0.000 0.850 67 V CB 1.275 33.096 31.823 -0.003 0.000 0.992 67 V HN 0.788 nan 8.190 nan 0.000 0.426 68 L N 6.826 128.047 121.223 -0.003 0.000 2.282 68 L HA 0.635 4.974 4.340 -0.002 0.000 0.288 68 L C -0.345 176.555 176.870 0.051 0.000 1.033 68 L CA 0.160 55.016 54.840 0.026 0.000 0.807 68 L CB 1.630 43.727 42.059 0.063 0.000 1.209 68 L HN 0.441 nan 8.230 nan 0.000 0.423 69 V N 6.068 126.030 119.914 0.080 0.000 2.394 69 V HA 0.586 4.704 4.120 -0.002 0.000 0.282 69 V C -0.449 175.765 176.094 0.200 0.000 1.031 69 V CA -0.548 61.839 62.300 0.145 0.000 0.881 69 V CB 1.667 33.614 31.823 0.206 0.000 0.982 69 V HN 0.541 nan 8.190 nan 0.000 0.451 70 V N 6.345 126.386 119.914 0.212 0.000 2.577 70 V HA 0.538 4.657 4.120 -0.002 0.000 0.303 70 V C -0.442 175.846 176.094 0.322 0.000 1.042 70 V CA -0.486 61.968 62.300 0.257 0.000 0.872 70 V CB 2.064 34.004 31.823 0.195 0.000 0.998 70 V HN 0.677 nan 8.190 nan 0.000 0.423 71 I N 5.970 126.749 120.570 0.349 0.000 2.378 71 I HA 0.635 4.804 4.170 -0.002 0.000 0.291 71 I C -0.748 175.542 176.117 0.289 0.000 0.992 71 I CA -0.549 60.899 61.300 0.246 0.000 1.154 71 I CB 1.304 39.400 38.000 0.159 0.000 1.315 71 I HN 0.832 nan 8.210 nan 0.000 0.448 72 Y N 3.220 123.563 120.300 0.073 0.000 2.625 72 Y HA 0.460 5.009 4.550 -0.002 0.000 0.338 72 Y C -0.934 174.977 175.900 0.017 0.000 1.123 72 Y CA -1.481 56.649 58.100 0.050 0.000 1.046 72 Y CB 0.943 39.441 38.460 0.064 0.000 1.299 72 Y HN 0.388 nan 8.280 nan 0.000 0.464 73 D N 1.774 122.214 120.400 0.067 0.000 2.344 73 D HA 0.017 4.656 4.640 -0.002 0.000 0.253 73 D C 0.582 176.882 176.300 0.000 0.000 1.255 73 D CA 0.138 54.080 54.000 -0.097 0.000 0.894 73 D CB 0.261 41.033 40.800 -0.046 0.000 1.067 73 D HN 0.887 nan 8.370 nan 0.000 0.492 74 H N 1.686 120.671 119.070 -0.142 0.000 2.556 74 H HA 0.022 4.577 4.556 -0.002 0.000 0.268 74 H C 0.779 176.222 175.328 0.191 0.000 0.996 74 H CA 0.774 56.820 56.048 -0.002 0.000 1.157 74 H CB -0.152 29.428 29.762 -0.303 0.000 1.355 74 H HN 0.384 nan 8.280 nan 0.000 0.597 75 H N 0.622 119.617 119.070 -0.125 0.000 2.470 75 H HA 0.066 4.621 4.556 -0.002 0.000 0.289 75 H C 0.676 176.031 175.328 0.045 0.000 1.033 75 H CA 0.507 56.541 56.048 -0.024 0.000 1.331 75 H CB 0.026 29.731 29.762 -0.095 0.000 1.414 75 H HN 0.382 nan 8.280 nan 0.000 0.545 76 Q N 0.804 120.716 119.800 0.186 0.000 2.320 76 Q HA -0.041 4.298 4.340 -0.002 0.000 0.311 76 Q C 1.671 177.740 176.000 0.115 0.000 1.083 76 Q CA 0.759 56.644 55.803 0.136 0.000 1.001 76 Q CB 0.334 29.159 28.738 0.145 0.000 1.074 76 Q HN 0.586 nan 8.270 nan 0.000 0.379 77 R N 3.941 124.485 120.500 0.072 0.000 2.115 77 R HA -0.119 4.220 4.340 -0.002 0.000 0.230 77 R C 1.224 177.551 176.300 0.045 0.000 1.111 77 R CA 1.824 57.955 56.100 0.052 0.000 0.976 77 R CB -0.215 30.104 30.300 0.031 0.000 0.870 77 R HN 0.754 nan 8.270 nan 0.000 0.445 78 E N -0.827 119.396 120.200 0.038 0.000 2.601 78 E HA 0.124 4.473 4.350 -0.002 0.000 0.219 78 E C 1.473 178.076 176.600 0.004 0.000 0.964 78 E CA -0.070 56.341 56.400 0.019 0.000 1.050 78 E CB 0.401 30.105 29.700 0.008 0.000 1.068 78 E HN 0.236 nan 8.360 nan 0.000 0.496 79 L N 2.533 123.764 121.223 0.013 0.000 2.013 79 L HA -0.218 4.121 4.340 -0.002 0.000 0.212 79 L C 1.922 178.740 176.870 -0.086 0.000 1.073 79 L CA 1.857 56.674 54.840 -0.037 0.000 0.753 79 L CB -0.693 41.357 42.059 -0.014 0.000 0.890 79 L HN 0.159 nan 8.230 nan 0.000 0.432 80 N N -0.659 118.019 118.700 -0.036 0.000 2.104 80 N HA -0.275 4.464 4.740 -0.002 0.000 0.190 80 N C 1.933 177.439 175.510 -0.007 0.000 1.024 80 N CA 1.686 54.724 53.050 -0.020 0.000 0.853 80 N CB -0.040 38.485 38.487 0.064 0.000 1.008 80 N HN 0.521 nan 8.380 nan 0.000 0.424 81 Q N 1.092 120.889 119.800 -0.004 0.000 2.167 81 Q HA 0.034 4.373 4.340 -0.002 0.000 0.202 81 Q C 2.043 178.025 176.000 -0.031 0.000 0.970 81 Q CA 1.255 57.056 55.803 -0.004 0.000 0.855 81 Q CB -0.062 28.675 28.738 -0.002 0.000 0.911 81 Q HN 0.325 nan 8.270 nan 0.000 0.438 82 R N -0.757 119.709 120.500 -0.057 0.000 2.075 82 R HA -0.038 4.300 4.340 -0.002 0.000 0.232 82 R C 2.343 178.548 176.300 -0.159 0.000 1.126 82 R CA 1.620 57.667 56.100 -0.089 0.000 0.963 82 R CB -0.281 29.965 30.300 -0.089 0.000 0.858 82 R HN 0.399 nan 8.270 nan 0.000 0.435 83 M N 0.323 119.807 119.600 -0.193 0.000 2.086 83 M HA -0.171 4.308 4.480 -0.002 0.000 0.261 83 M C 2.336 178.419 176.300 -0.363 0.000 1.067 83 M CA 1.721 56.805 55.300 -0.360 0.000 1.116 83 M CB -0.442 32.021 32.600 -0.228 0.000 1.348 83 M HN 0.094 nan 8.290 nan 0.000 0.407 84 I N 0.547 121.099 120.570 -0.029 0.000 2.151 84 I HA -0.350 3.819 4.170 -0.002 0.000 0.243 84 I C 1.924 178.090 176.117 0.080 0.000 1.080 84 I CA 1.375 62.756 61.300 0.135 0.000 1.339 84 I CB -0.650 37.412 38.000 0.104 0.000 1.039 84 I HN 0.297 nan 8.210 nan 0.000 0.409 85 D N 0.684 121.083 120.400 -0.001 0.000 2.178 85 D HA -0.115 4.524 4.640 -0.002 0.000 0.201 85 D C 2.228 178.529 176.300 0.000 0.000 0.980 85 D CA 1.240 55.257 54.000 0.028 0.000 0.842 85 D CB -0.127 40.672 40.800 -0.002 0.000 0.948 85 D HN 0.380 nan 8.370 nan 0.000 0.472 86 I N 0.076 120.555 120.570 -0.151 0.000 2.315 86 I HA -0.236 3.933 4.170 -0.002 0.000 0.248 86 I C 1.882 177.914 176.117 -0.142 0.000 1.117 86 I CA 0.624 61.795 61.300 -0.215 0.000 1.404 86 I CB -0.075 37.691 38.000 -0.390 0.000 1.071 86 I HN -0.117 nan 8.210 nan 0.000 0.419 87 F N -0.020 119.944 119.950 0.023 0.000 2.146 87 F HA -0.194 4.332 4.527 -0.002 0.000 0.298 87 F C 2.623 178.437 175.800 0.023 0.000 1.096 87 F CA 1.606 59.616 58.000 0.017 0.000 1.275 87 F CB -1.262 37.756 39.000 0.030 0.000 1.008 87 F HN 0.127 nan 8.300 nan 0.000 0.480 88 H N 0.021 119.177 119.070 0.143 0.000 2.357 88 H HA 0.003 4.558 4.556 -0.002 0.000 0.301 88 H C 2.158 177.502 175.328 0.028 0.000 1.082 88 H CA 1.529 57.617 56.048 0.066 0.000 1.342 88 H CB -0.251 29.545 29.762 0.056 0.000 1.389 88 H HN 0.094 nan 8.280 nan 0.000 0.511 89 A N -0.080 122.732 122.820 -0.013 0.000 1.933 89 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 89 A C 2.548 180.087 177.584 -0.075 0.000 1.175 89 A CA 1.818 53.811 52.037 -0.073 0.000 0.628 89 A CB -0.908 18.086 19.000 -0.011 0.000 0.814 89 A HN 0.642 nan 8.150 nan 0.000 0.444 90 S N -1.648 114.035 115.700 -0.027 0.000 2.481 90 S HA 0.294 4.763 4.470 -0.002 0.000 0.231 90 S C 1.540 176.119 174.600 -0.035 0.000 0.996 90 S CA 1.189 59.388 58.200 -0.000 0.000 0.942 90 S CB -0.577 62.654 63.200 0.051 0.000 0.768 90 S HN 1.967 nan 8.310 nan 0.000 0.520 91 G N 0.507 109.237 108.800 -0.116 0.000 2.148 91 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.254 91 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.254 91 G C 0.110 174.854 174.900 -0.261 0.000 0.981 91 G CA 0.408 45.392 45.100 -0.192 0.000 0.670 91 G HN 0.643 nan 8.290 nan 0.000 0.528 92 T N 1.750 116.210 114.554 -0.156 0.000 2.889 92 T HA 0.536 4.885 4.350 -0.002 0.000 0.291 92 T C -0.019 174.551 174.700 -0.217 0.000 0.995 92 T CA -0.325 61.692 62.100 -0.138 0.000 1.092 92 T CB 0.899 69.778 68.868 0.020 0.000 0.954 92 T HN 0.292 nan 8.240 nan 0.000 0.506 93 H N 1.366 120.443 119.070 0.011 0.000 2.489 93 H HA 0.358 4.914 4.556 -0.001 0.000 0.322 93 H C -0.468 174.821 175.328 -0.065 0.000 1.091 93 H CA -0.472 55.575 56.048 -0.003 0.000 1.291 93 H CB 1.190 30.956 29.762 0.007 0.000 1.436 93 H HN 0.241 nan 8.280 nan 0.000 0.480 94 V N 5.989 125.924 119.914 0.035 0.000 2.348 94 V HA 0.023 4.141 4.120 -0.002 0.000 0.270 94 V C 1.603 177.695 176.094 -0.004 0.000 1.037 94 V CA -0.129 62.127 62.300 -0.074 0.000 0.872 94 V CB 0.544 32.286 31.823 -0.136 0.000 1.002 94 V HN 0.679 nan 8.190 nan 0.000 0.464 95 L N 3.325 124.541 121.223 -0.010 0.000 2.131 95 L HA 0.153 4.492 4.340 -0.002 0.000 0.206 95 L C 0.918 177.788 176.870 0.000 0.000 1.087 95 L CA 0.964 55.805 54.840 0.001 0.000 0.767 95 L CB 0.132 42.192 42.059 0.001 0.000 0.917 95 L HN 0.709 nan 8.230 nan 0.000 0.441 96 C N -0.141 119.153 119.300 -0.010 0.000 3.181 96 C HA 0.544 5.003 4.460 -0.002 0.000 0.362 96 C C -0.325 174.663 174.990 -0.003 0.000 1.125 96 C CA -0.432 58.588 59.018 0.004 0.000 1.265 96 C CB 1.205 28.950 27.740 0.008 0.000 1.632 96 C HN 0.413 nan 8.230 nan 0.000 0.525 97 T N 1.779 116.352 114.554 0.031 0.000 2.906 97 T HA 0.842 5.190 4.350 -0.002 0.000 0.295 97 T C -0.790 173.954 174.700 0.073 0.000 1.061 97 T CA -0.371 61.746 62.100 0.029 0.000 1.000 97 T CB 1.853 70.766 68.868 0.076 0.000 1.103 97 T HN 0.805 nan 8.240 nan 0.000 0.486 98 T N 2.428 116.989 114.554 0.011 0.000 2.937 98 T HA 0.437 4.786 4.350 -0.002 0.000 0.297 98 T C -1.076 173.630 174.700 0.011 0.000 0.991 98 T CA -0.712 61.433 62.100 0.075 0.000 0.990 98 T CB 0.654 69.551 68.868 0.048 0.000 0.991 98 T HN 0.719 nan 8.240 nan 0.000 0.440 99 H N 3.273 122.404 119.070 0.102 0.000 2.476 99 H HA 0.564 5.118 4.556 -0.002 0.000 0.328 99 H C -0.095 175.306 175.328 0.122 0.000 1.073 99 H CA -0.735 55.396 56.048 0.139 0.000 1.229 99 H CB 1.822 31.695 29.762 0.185 0.000 1.432 99 H HN 0.596 nan 8.280 nan 0.000 0.477 100 I N -0.181 120.514 120.570 0.208 0.000 2.474 100 I HA 0.348 4.517 4.170 -0.002 0.000 0.294 100 I C -0.411 175.841 176.117 0.224 0.000 1.005 100 I CA -0.835 60.570 61.300 0.175 0.000 1.113 100 I CB 1.919 39.972 38.000 0.089 0.000 1.289 100 I HN 0.510 nan 8.210 nan 0.000 0.436 101 H N 6.320 125.375 119.070 -0.025 0.000 2.800 101 H HA 0.307 4.861 4.556 -0.002 0.000 0.291 101 H C 0.221 175.553 175.328 0.006 0.000 1.076 101 H CA -0.434 55.595 56.048 -0.032 0.000 1.452 101 H CB 1.830 31.532 29.762 -0.100 0.000 1.461 101 H HN 0.704 nan 8.280 nan 0.000 0.488 102 M N 1.797 121.454 119.600 0.096 0.000 2.394 102 M HA -0.009 4.470 4.480 -0.002 0.000 0.266 102 M C 0.017 176.345 176.300 0.047 0.000 1.098 102 M CA 1.025 56.354 55.300 0.048 0.000 1.149 102 M CB 0.243 32.847 32.600 0.006 0.000 1.369 102 M HN 0.687 nan 8.290 nan 0.000 0.450 103 D N -2.584 117.851 120.400 0.059 0.000 2.768 103 D HA 0.287 4.925 4.640 -0.002 0.000 0.327 103 D C 0.522 176.872 176.300 0.083 0.000 1.302 103 D CA 0.166 54.197 54.000 0.050 0.000 0.897 103 D CB 0.456 41.256 40.800 -0.001 0.000 1.420 103 D HN -0.096 nan 8.370 nan 0.000 0.494 104 E N -1.382 118.844 120.200 0.045 0.000 2.114 104 E HA -0.256 4.093 4.350 -0.002 0.000 0.199 104 E C 2.120 178.594 176.600 -0.210 0.000 1.008 104 E CA 3.413 59.828 56.400 0.025 0.000 0.810 104 E CB -1.967 27.722 29.700 -0.019 0.000 0.739 104 E HN 0.711 nan 8.360 nan 0.000 0.456 105 H N 0.141 119.052 119.070 -0.265 0.000 2.317 105 H HA 0.193 4.748 4.556 -0.002 0.000 0.304 105 H C 1.447 176.516 175.328 -0.430 0.000 1.067 105 H CA 0.669 56.465 56.048 -0.419 0.000 1.352 105 H CB -0.014 29.593 29.762 -0.258 0.000 1.398 105 H HN 0.437 nan 8.280 nan 0.000 0.510 106 N N -0.157 118.413 118.700 -0.216 0.000 2.430 106 N HA 0.380 5.119 4.740 -0.002 0.000 0.292 106 N C -1.259 174.189 175.510 -0.103 0.000 1.051 106 N CA -0.084 52.864 53.050 -0.171 0.000 0.917 106 N CB 1.961 40.384 38.487 -0.107 0.000 1.164 106 N HN 0.618 nan 8.380 nan 0.000 0.484 107 C N 3.419 122.565 119.300 -0.257 0.000 2.379 107 C HA 0.577 5.036 4.460 -0.002 0.000 0.323 107 C C -0.118 174.752 174.990 -0.200 0.000 1.262 107 C CA -0.841 58.002 59.018 -0.291 0.000 1.581 107 C CB -0.371 27.025 27.740 -0.573 0.000 2.221 107 C HN 0.723 nan 8.230 nan 0.000 0.497 108 L N 5.354 126.554 121.223 -0.037 0.000 2.282 108 L HA 0.595 4.934 4.340 -0.002 0.000 0.288 108 L C -0.118 176.789 176.870 0.062 0.000 1.033 108 L CA 0.144 55.004 54.840 0.033 0.000 0.807 108 L CB 0.869 42.940 42.059 0.020 0.000 1.209 108 L HN 0.855 nan 8.230 nan 0.000 0.423 109 E N 2.926 123.183 120.200 0.094 0.000 2.222 109 E HA 0.395 4.744 4.350 -0.002 0.000 0.267 109 E C -1.299 175.299 176.600 -0.002 0.000 0.884 109 E CA -0.684 55.705 56.400 -0.019 0.000 0.764 109 E CB 1.682 31.348 29.700 -0.057 0.000 1.169 109 E HN 0.636 nan 8.360 nan 0.000 0.413 110 T N 2.013 116.541 114.554 -0.043 0.000 2.779 110 T HA 0.591 4.939 4.350 -0.002 0.000 0.280 110 T C -0.026 174.646 174.700 -0.046 0.000 0.987 110 T CA -0.706 61.385 62.100 -0.016 0.000 0.966 110 T CB 0.437 69.306 68.868 0.000 0.000 0.933 110 T HN 0.336 nan 8.240 nan 0.000 0.442 111 I N 4.207 124.751 120.570 -0.042 0.000 2.410 111 I HA 0.322 4.491 4.170 -0.002 0.000 0.286 111 I C -0.401 175.661 176.117 -0.090 0.000 1.009 111 I CA -1.197 60.048 61.300 -0.091 0.000 1.111 111 I CB 1.527 39.439 38.000 -0.147 0.000 1.262 111 I HN 0.492 nan 8.210 nan 0.000 0.443 112 I N 7.428 127.953 120.570 -0.075 0.000 2.337 112 I HA 0.316 4.485 4.170 -0.002 0.000 0.291 112 I C 0.011 176.083 176.117 -0.075 0.000 1.046 112 I CA -0.124 61.145 61.300 -0.050 0.000 1.324 112 I CB 0.220 38.208 38.000 -0.021 0.000 1.409 112 I HN 0.415 nan 8.210 nan 0.000 0.494 113 L N 6.112 127.300 121.223 -0.057 0.000 2.330 113 L HA 0.589 4.928 4.340 -0.002 0.000 0.271 113 L C -0.096 176.788 176.870 0.023 0.000 1.013 113 L CA -0.595 54.210 54.840 -0.058 0.000 0.816 113 L CB 1.881 43.890 42.059 -0.083 0.000 1.287 113 L HN 0.540 nan 8.230 nan 0.000 0.435 114 Q N 0.814 120.644 119.800 0.050 0.000 2.305 114 Q HA 0.713 5.052 4.340 -0.002 0.000 0.271 114 Q C -0.942 175.121 176.000 0.105 0.000 1.046 114 Q CA -0.373 55.483 55.803 0.088 0.000 0.798 114 Q CB 2.549 31.342 28.738 0.093 0.000 1.286 114 Q HN 0.832 nan 8.270 nan 0.000 0.435 115 G N 2.193 111.043 108.800 0.083 0.000 2.348 115 G HA2 0.149 4.108 3.960 -0.002 0.000 0.296 115 G HA3 0.149 4.108 3.960 -0.002 0.000 0.296 115 G C -1.639 173.277 174.900 0.027 0.000 1.258 115 G CA -0.585 44.551 45.100 0.060 0.000 0.868 115 G HN 0.811 nan 8.290 nan 0.000 0.488 116 N N -0.800 117.914 118.700 0.023 0.000 2.493 116 N HA 0.474 5.213 4.740 -0.002 0.000 0.275 116 N C 1.262 176.771 175.510 -0.002 0.000 1.186 116 N CA 0.479 53.525 53.050 -0.008 0.000 0.978 116 N CB 2.042 40.541 38.487 0.019 0.000 1.184 116 N HN 0.443 nan 8.380 nan 0.000 0.487 117 S N 0.425 116.066 115.700 -0.099 0.000 2.359 117 S HA -0.208 4.261 4.470 -0.002 0.000 0.224 117 S C 1.311 175.989 174.600 0.130 0.000 1.035 117 S CA 1.073 59.203 58.200 -0.116 0.000 1.018 117 S CB -0.754 62.265 63.200 -0.301 0.000 0.876 117 S HN 0.579 nan 8.310 nan 0.000 0.448 118 F N 2.456 122.409 119.950 0.005 0.000 2.069 118 F HA -0.112 4.414 4.527 -0.002 0.000 0.298 118 F C 2.412 178.244 175.800 0.053 0.000 1.113 118 F CA 2.084 60.105 58.000 0.035 0.000 1.214 118 F CB -0.438 38.565 39.000 0.005 0.000 0.978 118 F HN 0.184 nan 8.300 nan 0.000 0.474 119 E N 0.763 121.036 120.200 0.121 0.000 2.051 119 E HA -0.202 4.146 4.350 -0.002 0.000 0.192 119 E C 2.478 179.066 176.600 -0.020 0.000 0.991 119 E CA 1.732 58.143 56.400 0.018 0.000 0.799 119 E CB -0.699 29.069 29.700 0.112 0.000 0.748 119 E HN 0.532 nan 8.360 nan 0.000 0.449 120 I N 1.121 121.734 120.570 0.071 0.000 2.264 120 I HA -0.296 3.873 4.170 -0.002 0.000 0.248 120 I C 2.366 178.530 176.117 0.078 0.000 1.111 120 I CA 1.183 62.557 61.300 0.123 0.000 1.382 120 I CB -0.219 37.937 38.000 0.261 0.000 1.060 120 I HN 0.093 nan 8.210 nan 0.000 0.418 121 Q N 0.183 120.017 119.800 0.056 0.000 2.488 121 Q HA -0.093 4.246 4.340 -0.002 0.000 0.211 121 Q C 1.777 177.717 176.000 -0.100 0.000 0.967 121 Q CA 0.713 56.516 55.803 -0.000 0.000 0.926 121 Q CB 0.121 28.881 28.738 0.037 0.000 0.992 121 Q HN 0.509 nan 8.270 nan 0.000 0.506 122 R N -0.793 119.616 120.500 -0.151 0.000 2.334 122 R HA 0.152 4.491 4.340 -0.002 0.000 0.212 122 R C 1.728 177.970 176.300 -0.096 0.000 0.897 122 R CA -0.056 55.942 56.100 -0.169 0.000 1.056 122 R CB 0.336 30.470 30.300 -0.278 0.000 1.046 122 R HN 0.171 nan 8.270 nan 0.000 0.513 123 L N 1.005 122.202 121.223 -0.043 0.000 2.056 123 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 123 L C 2.757 179.611 176.870 -0.027 0.000 1.078 123 L CA 1.460 56.301 54.840 0.002 0.000 0.749 123 L CB -0.440 41.695 42.059 0.127 0.000 0.901 123 L HN 0.253 nan 8.230 nan 0.000 0.433 124 Q N 0.195 119.971 119.800 -0.041 0.000 2.112 124 Q HA -0.279 4.060 4.340 -0.002 0.000 0.206 124 Q C 2.261 178.205 176.000 -0.094 0.000 0.987 124 Q CA 1.890 57.648 55.803 -0.074 0.000 0.858 124 Q CB -0.088 28.590 28.738 -0.099 0.000 0.905 124 Q HN 0.347 nan 8.270 nan 0.000 0.420 125 L N 0.891 122.061 121.223 -0.089 0.000 2.072 125 L HA -0.081 4.258 4.340 -0.002 0.000 0.205 125 L C 1.913 178.733 176.870 -0.084 0.000 1.079 125 L CA 1.757 56.545 54.840 -0.086 0.000 0.752 125 L CB -0.417 41.595 42.059 -0.078 0.000 0.906 125 L HN 0.240 nan 8.230 nan 0.000 0.436 126 E N -0.433 119.714 120.200 -0.089 0.000 2.038 126 E HA -0.244 4.105 4.350 -0.002 0.000 0.195 126 E C 2.127 178.658 176.600 -0.116 0.000 1.000 126 E CA 1.519 57.859 56.400 -0.099 0.000 0.803 126 E CB -0.157 29.475 29.700 -0.113 0.000 0.750 126 E HN 0.362 nan 8.360 nan 0.000 0.448 127 I N 0.788 121.281 120.570 -0.128 0.000 2.252 127 I HA -0.130 4.039 4.170 -0.002 0.000 0.245 127 I C 2.546 178.606 176.117 -0.095 0.000 1.102 127 I CA 1.355 62.574 61.300 -0.136 0.000 1.385 127 I CB -1.703 36.230 38.000 -0.112 0.000 1.064 127 I HN 0.135 nan 8.210 nan 0.000 0.414 128 G N 0.480 109.226 108.800 -0.089 0.000 2.448 128 G HA2 -0.150 3.808 3.960 -0.002 0.000 0.219 128 G HA3 -0.150 3.808 3.960 -0.002 0.000 0.219 128 G C 1.652 176.517 174.900 -0.059 0.000 1.127 128 G CA 0.809 45.860 45.100 -0.082 0.000 0.766 128 G HN 0.506 nan 8.290 nan 0.000 0.552 129 G N -0.027 108.735 108.800 -0.062 0.000 2.777 129 G HA2 0.243 4.201 3.960 -0.002 0.000 0.211 129 G HA3 0.243 4.201 3.960 -0.002 0.000 0.211 129 G C 0.716 175.591 174.900 -0.043 0.000 1.149 129 G CA -0.499 44.572 45.100 -0.048 0.000 0.785 129 G HN 0.368 nan 8.290 nan 0.000 0.536 130 L N 1.544 122.734 121.223 -0.054 0.000 2.485 130 L HA 0.161 4.500 4.340 -0.002 0.000 0.275 130 L C 1.149 178.005 176.870 -0.023 0.000 1.207 130 L CA -0.496 54.314 54.840 -0.050 0.000 0.855 130 L CB 0.523 42.535 42.059 -0.079 0.000 1.114 130 L HN 0.330 nan 8.230 nan 0.000 0.485 131 R N 2.240 122.732 120.500 -0.014 0.000 2.442 131 R HA 0.402 4.741 4.340 -0.002 0.000 0.291 131 R C 0.731 177.044 176.300 0.023 0.000 1.069 131 R CA 0.354 56.457 56.100 0.004 0.000 1.022 131 R CB 0.568 30.870 30.300 0.003 0.000 0.976 131 R HN 0.862 nan 8.270 nan 0.000 0.443 132 G N 1.845 110.670 108.800 0.042 0.000 2.313 132 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.215 132 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.215 132 G C -0.110 174.865 174.900 0.125 0.000 1.023 132 G CA -0.084 45.066 45.100 0.082 0.000 0.626 132 G HN 0.537 nan 8.290 nan 0.000 0.503 133 V N 2.379 122.350 119.914 0.094 0.000 2.470 133 V HA 0.356 4.475 4.120 -0.002 0.000 0.276 133 V C 1.242 177.396 176.094 0.099 0.000 1.040 133 V CA 0.978 63.348 62.300 0.117 0.000 1.008 133 V CB 1.360 33.209 31.823 0.043 0.000 0.990 133 V HN 0.463 nan 8.190 nan 0.000 0.477 134 K N 4.164 124.649 120.400 0.142 0.000 2.370 134 K HA 0.291 4.610 4.320 -0.002 0.000 0.194 134 K C -0.164 176.562 176.600 0.211 0.000 1.070 134 K CA 0.360 56.726 56.287 0.133 0.000 0.998 134 K CB 0.821 33.387 32.500 0.110 0.000 0.911 134 K HN 0.509 nan 8.250 nan 0.000 0.533 135 F N 0.606 120.580 119.950 0.040 0.000 2.635 135 F HA 0.492 5.017 4.527 -0.002 0.000 0.314 135 F C -2.151 173.671 175.800 0.037 0.000 1.119 135 F CA -0.790 57.227 58.000 0.029 0.000 1.000 135 F CB 1.746 40.760 39.000 0.023 0.000 1.278 135 F HN -0.138 nan 8.300 nan 0.000 0.446 136 A N 4.811 127.214 122.820 -0.695 0.000 2.437 136 A HA 0.744 5.063 4.320 -0.002 0.000 0.293 136 A C -1.903 175.291 177.584 -0.650 0.000 1.038 136 A CA -0.704 51.069 52.037 -0.440 0.000 0.708 136 A CB 1.761 20.645 19.000 -0.195 0.000 1.251 136 A HN 0.617 nan 8.150 nan 0.000 0.409 137 K N 2.003 122.182 120.400 -0.368 0.000 2.581 137 K HA 0.588 4.906 4.320 -0.002 0.000 0.249 137 K C -2.041 174.513 176.600 -0.076 0.000 0.966 137 K CA -0.286 55.858 56.287 -0.239 0.000 0.811 137 K CB 1.300 33.720 32.500 -0.134 0.000 1.223 137 K HN 0.830 nan 8.250 nan 0.000 0.438 138 L N 2.816 123.984 121.223 -0.091 0.000 2.325 138 L HA 0.681 5.020 4.340 -0.002 0.000 0.279 138 L C -0.946 175.859 176.870 -0.108 0.000 1.054 138 L CA 0.049 54.844 54.840 -0.076 0.000 0.804 138 L CB 1.883 43.895 42.059 -0.078 0.000 1.200 138 L HN 0.712 nan 8.230 nan 0.000 0.436 139 T N 3.914 118.408 114.554 -0.101 0.000 2.792 139 T HA 0.370 4.719 4.350 -0.002 0.000 0.280 139 T C -0.779 173.806 174.700 -0.193 0.000 0.990 139 T CA -0.670 61.350 62.100 -0.134 0.000 0.960 139 T CB 1.013 69.841 68.868 -0.066 0.000 0.939 139 T HN 0.476 nan 8.240 nan 0.000 0.439 140 K N 2.222 122.405 120.400 -0.362 0.000 2.285 140 K HA 0.566 4.884 4.320 -0.002 0.000 0.286 140 K C 0.018 176.537 176.600 -0.136 0.000 1.072 140 K CA -0.524 55.455 56.287 -0.512 0.000 0.913 140 K CB 0.989 32.622 32.500 -1.446 0.000 1.067 140 K HN 0.621 nan 8.250 nan 0.000 0.479 141 A N 2.940 125.796 122.820 0.061 0.000 2.376 141 A HA 0.331 4.649 4.320 -0.002 0.000 0.298 141 A C -0.047 177.652 177.584 0.191 0.000 1.271 141 A CA -0.217 51.882 52.037 0.103 0.000 0.926 141 A CB -0.171 18.886 19.000 0.094 0.000 1.141 141 A HN 0.764 nan 8.150 nan 0.000 0.539 142 S N 0.000 115.788 115.700 0.147 0.000 2.498 142 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 142 S CA 0.000 58.303 58.200 0.172 0.000 1.107 142 S CB 0.000 63.366 63.200 0.277 0.000 0.593 142 S HN 0.000 nan 8.310 nan 0.000 0.517