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 1xju_1_B DATA FIRST_RESID 29 DATA SEQUENCE RTNQAGLELI GNAEGcRRDP YMcPAGVWTD GIGXXXGVTP GVRKTDQQIA DATA SEQUENCE ADWEKNILIA ERcINQHFRG KDMPDNAFSA MTSAAFNMGc NSLRTYYSKA DATA SEQUENCE RGMRVETSIH KWAQKGEWVN McNHLPDFVN SNGVPLRGLK IRREKERQLc DATA SEQUENCE LTGLVNEH 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 29 R HA 0.000 nan 4.340 nan 0.000 0.208 29 R C 0.000 176.365 176.300 0.109 0.000 0.893 29 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 29 R CB 0.000 30.095 30.300 -0.341 0.000 0.687 30 T N 3.531 118.237 114.554 0.253 0.000 2.849 30 T HA -0.033 4.318 4.350 0.001 0.000 0.289 30 T C 0.124 174.883 174.700 0.099 0.000 1.010 30 T CA 0.594 62.821 62.100 0.210 0.000 1.161 30 T CB 0.245 69.173 68.868 0.099 0.000 0.989 30 T HN 0.396 nan 8.240 nan 0.000 0.523 31 N N 3.467 122.217 118.700 0.084 0.000 2.347 31 N HA 0.065 4.805 4.740 0.001 0.000 0.253 31 N C 1.100 176.624 175.510 0.024 0.000 1.274 31 N CA -0.518 52.557 53.050 0.042 0.000 0.941 31 N CB 0.448 38.956 38.487 0.035 0.000 1.200 31 N HN 0.310 nan 8.380 nan 0.000 0.514 32 Q N -0.370 119.439 119.800 0.015 0.000 2.124 32 Q HA -0.077 4.264 4.340 0.001 0.000 0.202 32 Q C 1.866 177.870 176.000 0.006 0.000 0.977 32 Q CA 2.123 57.932 55.803 0.010 0.000 0.850 32 Q CB -0.929 27.813 28.738 0.007 0.000 0.901 32 Q HN 0.813 nan 8.270 nan 0.000 0.429 33 A N 0.664 123.488 122.820 0.007 0.000 1.902 33 A HA -0.067 4.254 4.320 0.001 0.000 0.217 33 A C 2.357 179.939 177.584 -0.003 0.000 1.181 33 A CA 1.763 53.803 52.037 0.004 0.000 0.623 33 A CB -1.010 17.993 19.000 0.006 0.000 0.818 33 A HN 0.446 nan 8.150 nan 0.000 0.443 34 G N -0.254 108.542 108.800 -0.007 0.000 2.402 34 G HA2 -0.123 3.838 3.960 0.001 0.000 0.216 34 G HA3 -0.123 3.838 3.960 0.001 0.000 0.216 34 G C 1.540 176.413 174.900 -0.044 0.000 1.162 34 G CA 0.951 46.033 45.100 -0.030 0.000 0.777 34 G HN 0.426 nan 8.290 nan 0.000 0.539 35 L N 0.094 121.301 121.223 -0.027 0.000 2.083 35 L HA -0.065 4.276 4.340 0.001 0.000 0.209 35 L C 2.837 179.697 176.870 -0.016 0.000 1.083 35 L CA 1.228 56.050 54.840 -0.029 0.000 0.752 35 L CB -0.353 41.704 42.059 -0.004 0.000 0.899 35 L HN 0.289 nan 8.230 nan 0.000 0.433 36 E N -0.015 120.182 120.200 -0.005 0.000 2.150 36 E HA -0.169 4.182 4.350 0.001 0.000 0.193 36 E C 2.315 178.921 176.600 0.009 0.000 0.985 36 E CA 0.770 57.172 56.400 0.004 0.000 0.814 36 E CB -0.026 29.677 29.700 0.006 0.000 0.752 36 E HN 0.455 nan 8.360 nan 0.000 0.466 37 L N 0.476 121.700 121.223 0.001 0.000 2.156 37 L HA -0.130 4.210 4.340 0.001 0.000 0.208 37 L C 2.244 179.119 176.870 0.009 0.000 1.095 37 L CA 0.781 55.630 54.840 0.015 0.000 0.770 37 L CB -0.140 41.924 42.059 0.009 0.000 0.914 37 L HN 0.157 nan 8.230 nan 0.000 0.439 38 I N -0.861 119.677 120.570 -0.054 0.000 2.353 38 I HA -0.065 4.105 4.170 0.001 0.000 0.248 38 I C 1.607 177.762 176.117 0.063 0.000 1.119 38 I CA 0.737 61.958 61.300 -0.132 0.000 1.417 38 I CB -0.707 37.044 38.000 -0.415 0.000 1.078 38 I HN 0.410 nan 8.210 nan 0.000 0.421 39 G N 1.656 110.501 108.800 0.075 0.000 2.601 39 G HA2 -0.299 3.662 3.960 0.001 0.000 0.252 39 G HA3 -0.299 3.662 3.960 0.001 0.000 0.252 39 G C -0.304 174.682 174.900 0.142 0.000 1.294 39 G CA 0.149 45.302 45.100 0.087 0.000 0.912 39 G HN 0.578 nan 8.290 nan 0.000 0.574 40 N N -0.542 118.089 118.700 -0.115 0.000 2.525 40 N HA 0.757 5.498 4.740 0.001 0.000 0.288 40 N C 1.234 176.091 175.510 -1.089 0.000 1.242 40 N CA 0.603 53.322 53.050 -0.552 0.000 0.905 40 N CB 1.107 39.380 38.487 -0.357 0.000 1.258 40 N HN 1.495 nan 8.380 nan 0.000 0.551 41 A N -0.331 121.574 122.820 -1.525 0.000 1.972 41 A HA -0.178 4.142 4.320 0.001 0.000 0.219 41 A C 1.836 179.101 177.584 -0.531 0.000 1.169 41 A CA 1.651 52.904 52.037 -1.307 0.000 0.635 41 A CB -1.075 17.461 19.000 -0.772 0.000 0.810 41 A HN 0.898 nan 8.150 nan 0.000 0.446 42 E N -0.297 119.676 120.200 -0.379 0.000 2.118 42 E HA -0.160 4.190 4.350 0.001 0.000 0.195 42 E C 1.992 178.491 176.600 -0.167 0.000 0.992 42 E CA 1.121 57.395 56.400 -0.210 0.000 0.804 42 E CB -0.459 29.144 29.700 -0.163 0.000 0.741 42 E HN 0.525 nan 8.360 nan 0.000 0.458 43 G N 0.681 109.369 108.800 -0.187 0.000 2.442 43 G HA2 -0.356 3.605 3.960 0.001 0.000 0.219 43 G HA3 -0.356 3.605 3.960 0.001 0.000 0.219 43 G C 1.788 176.640 174.900 -0.081 0.000 1.141 43 G CA 0.914 45.947 45.100 -0.111 0.000 0.763 43 G HN 0.511 nan 8.290 nan 0.000 0.554 44 c N 0.532 119.120 118.600 -0.020 0.000 2.440 44 c HA 0.148 4.718 4.570 0.001 0.000 0.278 44 c C 2.950 177.033 174.090 -0.011 0.000 1.295 44 c CA 0.880 57.249 56.329 0.066 0.000 1.738 44 c CB -0.864 41.826 42.510 0.299 0.000 1.987 44 c HN 0.480 nan 8.230 nan 0.000 0.492 45 R N -0.028 120.447 120.500 -0.041 0.000 2.096 45 R HA -0.036 4.305 4.340 0.001 0.000 0.235 45 R C 2.485 178.753 176.300 -0.053 0.000 1.127 45 R CA 1.147 57.221 56.100 -0.043 0.000 0.968 45 R CB -0.313 29.957 30.300 -0.051 0.000 0.861 45 R HN 0.484 nan 8.270 nan 0.000 0.440 46 R N 0.451 120.911 120.500 -0.067 0.000 2.075 46 R HA 0.062 4.403 4.340 0.001 0.000 0.226 46 R C -0.055 176.203 176.300 -0.070 0.000 1.114 46 R CA 0.965 57.028 56.100 -0.061 0.000 0.972 46 R CB 0.078 30.341 30.300 -0.063 0.000 0.869 46 R HN 0.240 nan 8.270 nan 0.000 0.437 47 D N 0.023 120.348 120.400 -0.125 0.000 2.358 47 D HA 0.185 4.825 4.640 0.001 0.000 0.253 47 D C -2.149 174.001 176.300 -0.250 0.000 1.288 47 D CA -1.484 52.406 54.000 -0.183 0.000 0.950 47 D CB 2.353 42.945 40.800 -0.346 0.000 1.197 47 D HN -0.204 nan 8.370 nan 0.000 0.550 48 P HA -0.191 nan 4.420 nan 0.000 0.220 48 P C 1.424 178.565 177.300 -0.265 0.000 1.144 48 P CA 0.993 63.982 63.100 -0.186 0.000 0.800 48 P CB -0.157 31.432 31.700 -0.186 0.000 0.772 49 Y N -2.793 117.389 120.300 -0.198 0.000 2.483 49 Y HA -0.045 4.506 4.550 0.001 0.000 0.291 49 Y C 1.642 177.642 175.900 0.167 0.000 1.143 49 Y CA 0.812 58.829 58.100 -0.139 0.000 1.289 49 Y CB -1.307 37.126 38.460 -0.044 0.000 0.983 49 Y HN -0.125 nan 8.280 nan 0.000 0.556 50 M N 0.249 119.691 119.600 -0.263 0.000 2.618 50 M HA 0.069 4.550 4.480 0.001 0.000 0.240 50 M C 0.257 176.755 176.300 0.329 0.000 1.123 50 M CA -0.276 55.023 55.300 -0.001 0.000 1.060 50 M CB -1.189 31.314 32.600 -0.161 0.000 1.535 50 M HN 0.268 nan 8.290 nan 0.000 0.507 51 c N 2.683 121.479 118.600 0.327 0.000 2.595 51 c HA 0.291 4.862 4.570 0.001 0.000 0.384 51 c C -1.538 172.785 174.090 0.388 0.000 1.289 51 c CA -0.892 55.680 56.329 0.405 0.000 2.372 51 c CB 0.409 43.070 42.510 0.252 0.000 2.593 51 c HN 0.269 nan 8.230 nan 0.000 0.639 52 P HA 0.106 nan 4.420 nan 0.000 0.269 52 P C 0.145 177.322 177.300 -0.204 0.000 1.209 52 P CA 0.397 63.162 63.100 -0.559 0.000 0.776 52 P CB 0.522 31.629 31.700 -0.988 0.000 0.876 53 A N 3.685 126.250 122.820 -0.426 0.000 1.948 53 A HA -0.150 4.171 4.320 0.001 0.000 0.220 53 A C 2.320 179.757 177.584 -0.245 0.000 1.177 53 A CA 2.234 53.953 52.037 -0.531 0.000 0.636 53 A CB -1.872 16.828 19.000 -0.501 0.000 0.815 53 A HN 0.657 nan 8.150 nan 0.000 0.449 54 G N -0.777 107.922 108.800 -0.169 0.000 2.559 54 G HA2 0.051 4.012 3.960 0.001 0.000 0.216 54 G HA3 0.051 4.012 3.960 0.001 0.000 0.216 54 G C 1.190 176.107 174.900 0.029 0.000 1.126 54 G CA 1.333 46.389 45.100 -0.074 0.000 0.778 54 G HN 1.148 nan 8.290 nan 0.000 0.543 55 V N -4.645 115.339 119.914 0.116 0.000 3.578 55 V HA 0.404 4.524 4.120 0.001 0.000 0.290 55 V C 0.585 176.834 176.094 0.258 0.000 1.376 55 V CA -1.280 61.114 62.300 0.156 0.000 1.083 55 V CB -0.739 31.159 31.823 0.125 0.000 0.911 55 V HN 0.143 nan 8.190 nan 0.000 0.433 56 W N 1.393 122.686 121.300 -0.011 0.000 2.112 56 W HA 0.458 5.118 4.660 0.000 0.000 0.349 56 W C 1.004 177.529 176.519 0.009 0.000 1.289 56 W CA -0.217 57.134 57.345 0.009 0.000 1.256 56 W CB -0.146 29.323 29.460 0.014 0.000 1.148 56 W HN -0.068 nan 8.180 nan 0.000 0.590 57 T N 3.891 118.585 114.554 0.233 0.000 2.829 57 T HA -0.039 4.312 4.350 0.001 0.000 0.293 57 T C 0.145 174.943 174.700 0.162 0.000 0.970 57 T CA 0.379 62.565 62.100 0.144 0.000 1.168 57 T CB -0.127 68.795 68.868 0.089 0.000 0.911 57 T HN 0.447 nan 8.240 nan 0.000 0.535 58 D N 0.936 121.400 120.400 0.107 0.000 2.911 58 D HA -0.127 4.513 4.640 0.001 0.000 0.227 58 D C 0.811 177.159 176.300 0.081 0.000 1.164 58 D CA 1.179 55.228 54.000 0.081 0.000 0.782 58 D CB -1.205 39.639 40.800 0.073 0.000 1.094 58 D HN 0.770 nan 8.370 nan 0.000 0.425 59 G N -0.129 108.730 108.800 0.098 0.000 2.572 59 G HA2 0.532 4.493 3.960 0.001 0.000 0.261 59 G HA3 0.532 4.493 3.960 0.001 0.000 0.261 59 G C 0.298 175.185 174.900 -0.021 0.000 1.197 59 G CA -0.510 44.608 45.100 0.030 0.000 0.870 59 G HN 0.286 nan 8.290 nan 0.000 0.548 60 I N 1.553 122.076 120.570 -0.079 0.000 2.521 60 I HA 0.329 4.499 4.170 0.001 0.000 0.277 60 I C 0.759 176.807 176.117 -0.115 0.000 1.054 60 I CA -0.583 60.672 61.300 -0.075 0.000 1.117 60 I CB 1.469 39.431 38.000 -0.063 0.000 1.217 60 I HN 0.605 nan 8.210 nan 0.000 0.469 66 V N -0.690 119.220 119.914 -0.008 0.000 2.963 66 V HA 0.752 4.872 4.120 0.001 0.000 0.306 66 V C 0.563 176.654 176.094 -0.005 0.000 1.077 66 V CA 0.483 62.778 62.300 -0.007 0.000 1.124 66 V CB 1.037 32.856 31.823 -0.006 0.000 0.987 66 V HN 1.491 nan 8.190 nan 0.000 0.487 67 T N 1.321 115.872 114.554 -0.005 0.000 2.840 67 T HA 0.598 4.948 4.350 0.001 0.000 0.287 67 T C -0.871 173.830 174.700 0.002 0.000 0.991 67 T CA -0.876 61.223 62.100 -0.002 0.000 0.964 67 T CB 1.317 70.184 68.868 -0.003 0.000 0.954 67 T HN 0.765 nan 8.240 nan 0.000 0.438 68 P HA 0.144 nan 4.420 nan 0.000 0.220 68 P C 1.343 178.649 177.300 0.009 0.000 1.148 68 P CA 1.375 64.479 63.100 0.006 0.000 0.803 68 P CB -0.407 31.297 31.700 0.006 0.000 0.782 69 G N -0.298 108.509 108.800 0.012 0.000 2.195 69 G HA2 -0.249 3.711 3.960 0.001 0.000 0.246 69 G HA3 -0.249 3.711 3.960 0.001 0.000 0.246 69 G C 0.160 175.071 174.900 0.019 0.000 0.984 69 G CA 0.002 45.112 45.100 0.017 0.000 0.633 69 G HN 0.583 nan 8.290 nan 0.000 0.525 70 V N 1.777 121.700 119.914 0.016 0.000 2.720 70 V HA 0.338 4.458 4.120 0.001 0.000 0.307 70 V C 1.406 177.512 176.094 0.021 0.000 1.071 70 V CA 0.651 62.961 62.300 0.016 0.000 1.199 70 V CB 0.627 32.458 31.823 0.014 0.000 0.900 70 V HN 0.619 nan 8.190 nan 0.000 0.494 71 R N 5.739 126.251 120.500 0.021 0.000 2.538 71 R HA 0.096 4.437 4.340 0.001 0.000 0.282 71 R C 0.051 176.367 176.300 0.027 0.000 1.009 71 R CA 0.064 56.178 56.100 0.025 0.000 1.063 71 R CB 0.268 30.580 30.300 0.020 0.000 0.945 71 R HN 0.750 nan 8.270 nan 0.000 0.414 72 K N 2.983 123.404 120.400 0.035 0.000 2.322 72 K HA 0.050 4.370 4.320 0.001 0.000 0.283 72 K C 0.186 176.810 176.600 0.040 0.000 1.042 72 K CA -0.053 56.257 56.287 0.039 0.000 0.958 72 K CB 1.083 33.613 32.500 0.050 0.000 0.984 72 K HN 0.714 nan 8.250 nan 0.000 0.473 73 T N -0.586 113.989 114.554 0.036 0.000 2.860 73 T HA 0.027 4.378 4.350 0.001 0.000 0.299 73 T C 0.861 175.585 174.700 0.040 0.000 1.045 73 T CA -0.707 61.411 62.100 0.031 0.000 1.071 73 T CB 0.678 69.561 68.868 0.024 0.000 0.985 73 T HN 0.407 nan 8.240 nan 0.000 0.537 74 D N 0.059 120.476 120.400 0.029 0.000 2.123 74 D HA -0.157 4.483 4.640 0.001 0.000 0.196 74 D C 1.994 178.312 176.300 0.029 0.000 0.992 74 D CA 1.131 55.147 54.000 0.027 0.000 0.833 74 D CB -0.203 40.600 40.800 0.005 0.000 0.954 74 D HN 0.659 nan 8.370 nan 0.000 0.455 75 Q N 0.759 120.573 119.800 0.023 0.000 2.084 75 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 75 Q C 1.970 177.997 176.000 0.045 0.000 0.978 75 Q CA 1.405 57.223 55.803 0.024 0.000 0.844 75 Q CB -0.035 28.714 28.738 0.018 0.000 0.898 75 Q HN 0.449 nan 8.270 nan 0.000 0.426 76 Q N -0.221 119.610 119.800 0.051 0.000 2.079 76 Q HA -0.072 4.268 4.340 0.001 0.000 0.200 76 Q C 2.300 178.361 176.000 0.102 0.000 0.974 76 Q CA 1.303 57.144 55.803 0.065 0.000 0.840 76 Q CB -0.036 28.734 28.738 0.053 0.000 0.898 76 Q HN 0.398 nan 8.270 nan 0.000 0.430 77 I N 0.639 121.282 120.570 0.120 0.000 2.226 77 I HA -0.287 3.883 4.170 0.001 0.000 0.245 77 I C 2.373 178.658 176.117 0.280 0.000 1.100 77 I CA 0.990 62.414 61.300 0.207 0.000 1.374 77 I CB -0.338 37.789 38.000 0.211 0.000 1.057 77 I HN 0.178 nan 8.210 nan 0.000 0.413 78 A N 0.605 123.515 122.820 0.150 0.000 1.898 78 A HA -0.107 4.213 4.320 0.001 0.000 0.216 78 A C 2.529 180.202 177.584 0.148 0.000 1.181 78 A CA 1.657 53.751 52.037 0.095 0.000 0.620 78 A CB -0.768 18.224 19.000 -0.013 0.000 0.819 78 A HN 0.418 nan 8.150 nan 0.000 0.442 79 A N -0.304 122.587 122.820 0.119 0.000 1.972 79 A HA -0.124 4.196 4.320 0.001 0.000 0.219 79 A C 1.471 179.142 177.584 0.146 0.000 1.169 79 A CA 1.796 53.899 52.037 0.109 0.000 0.635 79 A CB -0.367 18.677 19.000 0.074 0.000 0.810 79 A HN 0.406 nan 8.150 nan 0.000 0.446 80 D N -1.998 118.508 120.400 0.177 0.000 2.339 80 D HA -0.025 4.616 4.640 0.001 0.000 0.217 80 D C 1.298 177.740 176.300 0.236 0.000 1.050 80 D CA -0.282 53.814 54.000 0.161 0.000 0.856 80 D CB -0.275 40.589 40.800 0.107 0.000 0.922 80 D HN 0.673 nan 8.370 nan 0.000 0.518 81 W N 1.642 123.009 121.300 0.111 0.000 2.333 81 W HA -0.228 4.432 4.660 0.000 0.000 0.316 81 W C 1.934 178.570 176.519 0.196 0.000 1.215 81 W CA 1.446 58.907 57.345 0.194 0.000 1.278 81 W CB 0.143 29.686 29.460 0.139 0.000 1.154 81 W HN -0.023 nan 8.180 nan 0.000 0.486 82 E N 1.199 121.589 120.200 0.317 0.000 2.077 82 E HA -0.271 4.080 4.350 0.001 0.000 0.193 82 E C 2.117 178.786 176.600 0.114 0.000 0.989 82 E CA 2.457 58.967 56.400 0.183 0.000 0.800 82 E CB -0.651 29.142 29.700 0.157 0.000 0.746 82 E HN 0.311 nan 8.360 nan 0.000 0.452 83 K N -0.009 120.455 120.400 0.106 0.000 2.063 83 K HA -0.192 4.129 4.320 0.001 0.000 0.208 83 K C 1.742 178.370 176.600 0.046 0.000 1.048 83 K CA 1.772 58.099 56.287 0.067 0.000 0.928 83 K CB -0.249 32.286 32.500 0.058 0.000 0.713 83 K HN 0.038 nan 8.250 nan 0.000 0.442 84 N N 0.901 119.625 118.700 0.039 0.000 2.244 84 N HA -0.070 4.671 4.740 0.001 0.000 0.183 84 N C 1.877 177.455 175.510 0.113 0.000 1.016 84 N CA 1.307 54.342 53.050 -0.025 0.000 0.866 84 N CB -0.124 38.228 38.487 -0.224 0.000 0.980 84 N HN 0.314 nan 8.380 nan 0.000 0.430 85 I N 0.999 121.665 120.570 0.161 0.000 2.226 85 I HA -0.240 3.930 4.170 0.001 0.000 0.245 85 I C 2.023 178.180 176.117 0.066 0.000 1.100 85 I CA 0.859 62.215 61.300 0.094 0.000 1.374 85 I CB -0.243 37.730 38.000 -0.045 0.000 1.057 85 I HN 0.053 nan 8.210 nan 0.000 0.413 86 L N 0.367 121.627 121.223 0.063 0.000 2.046 86 L HA -0.218 4.122 4.340 0.001 0.000 0.208 86 L C 2.530 179.434 176.870 0.057 0.000 1.077 86 L CA 1.470 56.348 54.840 0.063 0.000 0.747 86 L CB -0.500 41.593 42.059 0.057 0.000 0.896 86 L HN 0.216 nan 8.230 nan 0.000 0.432 87 I N -0.048 120.545 120.570 0.038 0.000 2.286 87 I HA -0.282 3.889 4.170 0.001 0.000 0.248 87 I C 2.794 178.923 176.117 0.021 0.000 1.115 87 I CA 1.136 62.450 61.300 0.023 0.000 1.392 87 I CB -0.430 37.563 38.000 -0.012 0.000 1.065 87 I HN 0.207 nan 8.210 nan 0.000 0.418 88 A N 0.436 123.263 122.820 0.013 0.000 1.898 88 A HA -0.209 4.112 4.320 0.001 0.000 0.216 88 A C 2.218 179.783 177.584 -0.032 0.000 1.181 88 A CA 1.551 53.577 52.037 -0.018 0.000 0.620 88 A CB -0.535 18.473 19.000 0.013 0.000 0.819 88 A HN 0.422 nan 8.150 nan 0.000 0.442 89 E N -0.738 119.471 120.200 0.015 0.000 2.085 89 E HA -0.224 4.127 4.350 0.001 0.000 0.194 89 E C 2.318 179.020 176.600 0.170 0.000 0.994 89 E CA 1.143 57.607 56.400 0.107 0.000 0.801 89 E CB -0.220 29.641 29.700 0.267 0.000 0.743 89 E HN 0.576 nan 8.360 nan 0.000 0.453 90 R N 0.807 121.382 120.500 0.125 0.000 2.091 90 R HA -0.189 4.151 4.340 0.001 0.000 0.238 90 R C 2.550 178.938 176.300 0.147 0.000 1.136 90 R CA 1.627 57.799 56.100 0.120 0.000 0.959 90 R CB -0.680 29.672 30.300 0.086 0.000 0.856 90 R HN 0.321 nan 8.270 nan 0.000 0.437 91 c N 0.691 119.382 118.600 0.151 0.000 2.393 91 c HA -0.121 4.450 4.570 0.001 0.000 0.276 91 c C 2.630 176.926 174.090 0.342 0.000 1.215 91 c CA 0.621 57.103 56.329 0.255 0.000 1.743 91 c CB -0.993 41.603 42.510 0.145 0.000 2.044 91 c HN 0.558 nan 8.230 nan 0.000 0.464 92 I N 1.935 122.618 120.570 0.188 0.000 2.226 92 I HA -0.117 4.054 4.170 0.001 0.000 0.245 92 I C 2.267 178.569 176.117 0.308 0.000 1.100 92 I CA 1.565 62.994 61.300 0.215 0.000 1.374 92 I CB -1.798 36.119 38.000 -0.139 0.000 1.057 92 I HN 0.482 nan 8.210 nan 0.000 0.413 93 N N 0.902 119.767 118.700 0.274 0.000 2.084 93 N HA -0.186 4.555 4.740 0.001 0.000 0.190 93 N C 1.866 177.437 175.510 0.101 0.000 1.030 93 N CA 1.248 54.419 53.050 0.201 0.000 0.849 93 N CB -0.311 38.271 38.487 0.158 0.000 1.012 93 N HN 0.519 nan 8.380 nan 0.000 0.423 94 Q N -0.722 119.104 119.800 0.045 0.000 2.187 94 Q HA -0.008 4.333 4.340 0.001 0.000 0.199 94 Q C 0.866 176.652 176.000 -0.356 0.000 0.957 94 Q CA 0.855 56.550 55.803 -0.180 0.000 0.857 94 Q CB 0.162 28.739 28.738 -0.269 0.000 0.929 94 Q HN 0.566 nan 8.270 nan 0.000 0.453 95 H N -2.608 116.527 119.070 0.107 0.000 2.986 95 H HA 0.150 4.706 4.556 0.001 0.000 0.267 95 H C 0.047 175.099 175.328 -0.460 0.000 1.072 95 H CA 0.298 56.301 56.048 -0.075 0.000 1.202 95 H CB 0.810 30.552 29.762 -0.034 0.000 1.535 95 H HN 0.137 nan 8.280 nan 0.000 0.522 96 F N 0.036 120.068 119.950 0.137 0.000 2.815 96 F HA 0.311 4.839 4.527 0.001 0.000 0.323 96 F C 0.589 176.480 175.800 0.152 0.000 1.151 96 F CA -0.318 57.739 58.000 0.097 0.000 1.191 96 F CB 0.587 39.651 39.000 0.106 0.000 1.069 96 F HN -0.220 nan 8.300 nan 0.000 0.514 97 R N -0.110 120.518 120.500 0.213 0.000 3.525 97 R HA -0.202 4.138 4.340 0.001 0.000 0.276 97 R C 1.638 178.076 176.300 0.230 0.000 1.116 97 R CA 0.319 56.566 56.100 0.245 0.000 0.745 97 R CB -1.947 28.565 30.300 0.355 0.000 1.185 97 R HN 0.589 nan 8.270 nan 0.000 0.454 98 G N 1.054 109.985 108.800 0.219 0.000 2.469 98 G HA2 -0.373 3.587 3.960 0.001 0.000 0.220 98 G HA3 -0.373 3.587 3.960 0.001 0.000 0.220 98 G C 1.255 176.216 174.900 0.102 0.000 1.136 98 G CA 1.259 46.514 45.100 0.259 0.000 0.759 98 G HN 0.290 nan 8.290 nan 0.000 0.562 99 K N 0.766 121.195 120.400 0.049 0.000 2.209 99 K HA -0.059 4.261 4.320 0.001 0.000 0.204 99 K C 1.643 178.231 176.600 -0.019 0.000 1.048 99 K CA 1.408 57.675 56.287 -0.032 0.000 0.940 99 K CB -0.125 32.370 32.500 -0.007 0.000 0.729 99 K HN 0.195 nan 8.250 nan 0.000 0.451 100 D N -0.380 120.053 120.400 0.056 0.000 2.348 100 D HA 0.013 4.653 4.640 0.001 0.000 0.211 100 D C 0.355 176.656 176.300 0.001 0.000 0.998 100 D CA 0.368 54.457 54.000 0.149 0.000 0.873 100 D CB 0.115 41.148 40.800 0.389 0.000 0.925 100 D HN 0.277 nan 8.370 nan 0.000 0.524 101 M N 1.184 120.537 119.600 -0.413 0.000 2.241 101 M HA 0.235 4.716 4.480 0.001 0.000 0.335 101 M C -2.123 173.928 176.300 -0.415 0.000 1.122 101 M CA -1.477 53.283 55.300 -0.899 0.000 1.164 101 M CB 0.597 32.778 32.600 -0.698 0.000 1.459 101 M HN -0.321 nan 8.290 nan 0.000 0.461 102 P HA 0.053 nan 4.420 nan 0.000 0.272 102 P C -0.263 176.973 177.300 -0.106 0.000 1.240 102 P CA -0.219 62.784 63.100 -0.162 0.000 0.791 102 P CB 0.485 32.123 31.700 -0.103 0.000 0.978 103 D N -0.072 120.296 120.400 -0.054 0.000 2.144 103 D HA -0.147 4.494 4.640 0.001 0.000 0.199 103 D C 1.429 177.759 176.300 0.051 0.000 0.984 103 D CA 1.379 55.383 54.000 0.006 0.000 0.834 103 D CB -0.426 40.367 40.800 -0.012 0.000 0.955 103 D HN 0.304 nan 8.370 nan 0.000 0.465 104 N N 0.636 119.340 118.700 0.007 0.000 2.106 104 N HA -0.090 4.651 4.740 0.001 0.000 0.188 104 N C 1.768 177.273 175.510 -0.009 0.000 1.029 104 N CA 1.322 54.376 53.050 0.006 0.000 0.848 104 N CB -0.441 38.046 38.487 0.001 0.000 1.007 104 N HN 0.122 nan 8.380 nan 0.000 0.423 105 A N 0.660 123.454 122.820 -0.043 0.000 1.902 105 A HA -0.139 4.182 4.320 0.001 0.000 0.217 105 A C 2.144 179.675 177.584 -0.089 0.000 1.181 105 A CA 1.051 53.043 52.037 -0.076 0.000 0.623 105 A CB -1.042 17.862 19.000 -0.160 0.000 0.818 105 A HN 0.310 nan 8.150 nan 0.000 0.443 106 F N 1.420 121.258 119.950 -0.186 0.000 2.095 106 F HA -0.200 4.327 4.527 0.000 0.000 0.298 106 F C 2.512 178.251 175.800 -0.101 0.000 1.104 106 F CA 2.075 59.985 58.000 -0.151 0.000 1.232 106 F CB -0.310 38.603 39.000 -0.145 0.000 0.987 106 F HN 0.199 nan 8.300 nan 0.000 0.475 107 S N 0.356 116.032 115.700 -0.039 0.000 2.371 107 S HA -0.076 4.394 4.470 0.001 0.000 0.224 107 S C 2.301 176.803 174.600 -0.164 0.000 1.029 107 S CA 0.868 59.017 58.200 -0.086 0.000 0.978 107 S CB -0.792 62.434 63.200 0.045 0.000 0.833 107 S HN 0.539 nan 8.310 nan 0.000 0.466 108 A N 1.977 124.725 122.820 -0.120 0.000 1.902 108 A HA -0.065 4.255 4.320 0.001 0.000 0.217 108 A C 2.127 179.612 177.584 -0.164 0.000 1.181 108 A CA 1.358 53.333 52.037 -0.103 0.000 0.623 108 A CB -0.532 18.434 19.000 -0.056 0.000 0.818 108 A HN 0.346 nan 8.150 nan 0.000 0.443 109 M N -0.425 119.034 119.600 -0.235 0.000 2.159 109 M HA -0.099 4.382 4.480 0.001 0.000 0.263 109 M C 2.191 178.265 176.300 -0.376 0.000 1.063 109 M CA 1.917 57.031 55.300 -0.310 0.000 1.110 109 M CB -1.910 30.491 32.600 -0.332 0.000 1.374 109 M HN 0.436 nan 8.290 nan 0.000 0.411 110 T N 0.248 114.521 114.554 -0.469 0.000 2.746 110 T HA -0.132 4.219 4.350 0.001 0.000 0.267 110 T C 2.081 176.654 174.700 -0.213 0.000 1.039 110 T CA 1.952 63.812 62.100 -0.400 0.000 1.142 110 T CB -0.262 68.306 68.868 -0.500 0.000 0.866 110 T HN 0.434 nan 8.240 nan 0.000 0.444 111 S N 0.965 116.555 115.700 -0.182 0.000 2.359 111 S HA -0.144 4.327 4.470 0.001 0.000 0.224 111 S C 2.391 176.963 174.600 -0.046 0.000 1.035 111 S CA 1.543 59.681 58.200 -0.104 0.000 1.018 111 S CB -0.582 62.567 63.200 -0.085 0.000 0.876 111 S HN 0.526 nan 8.310 nan 0.000 0.448 112 A N 1.251 124.009 122.820 -0.103 0.000 1.902 112 A HA 0.188 4.509 4.320 0.001 0.000 0.217 112 A C 2.473 179.954 177.584 -0.172 0.000 1.181 112 A CA 1.937 53.904 52.037 -0.117 0.000 0.623 112 A CB -1.370 17.524 19.000 -0.176 0.000 0.818 112 A HN 0.800 nan 8.150 nan 0.000 0.443 113 A N -1.310 121.378 122.820 -0.220 0.000 1.930 113 A HA -0.011 4.310 4.320 0.001 0.000 0.217 113 A C 2.034 179.533 177.584 -0.141 0.000 1.175 113 A CA 1.492 53.394 52.037 -0.227 0.000 0.627 113 A CB -0.694 18.160 19.000 -0.244 0.000 0.815 113 A HN 0.681 nan 8.150 nan 0.000 0.443 114 F N 1.123 120.936 119.950 -0.229 0.000 2.102 114 F HA -0.200 4.327 4.527 0.001 0.000 0.298 114 F C 2.053 177.723 175.800 -0.216 0.000 1.105 114 F CA 2.122 59.982 58.000 -0.234 0.000 1.239 114 F CB -0.324 38.521 39.000 -0.258 0.000 0.991 114 F HN 0.384 nan 8.300 nan 0.000 0.474 115 N N -0.783 117.962 118.700 0.074 0.000 2.173 115 N HA -0.130 4.611 4.740 0.001 0.000 0.184 115 N C 1.522 176.878 175.510 -0.256 0.000 1.025 115 N CA 1.264 54.339 53.050 0.041 0.000 0.852 115 N CB 0.083 38.685 38.487 0.193 0.000 0.998 115 N HN 0.202 nan 8.380 nan 0.000 0.427 116 M N 0.073 119.509 119.600 -0.273 0.000 2.461 116 M HA 0.287 4.768 4.480 0.001 0.000 0.255 116 M C 0.760 176.841 176.300 -0.365 0.000 1.137 116 M CA 0.294 55.368 55.300 -0.377 0.000 1.086 116 M CB -0.155 32.301 32.600 -0.239 0.000 1.356 116 M HN 0.117 nan 8.290 nan 0.000 0.487 117 G N 0.061 108.672 108.800 -0.314 0.000 2.719 117 G HA2 -0.179 3.781 3.960 0.001 0.000 0.686 117 G HA3 -0.179 3.781 3.960 0.001 0.000 0.686 117 G C 0.398 175.179 174.900 -0.198 0.000 1.201 117 G CA -0.437 44.509 45.100 -0.256 0.000 0.768 117 G HN 0.315 nan 8.290 nan 0.000 0.629 118 c N 1.353 119.871 118.600 -0.138 0.000 2.429 118 c HA -0.055 4.516 4.570 0.001 0.000 0.277 118 c C 2.663 176.718 174.090 -0.057 0.000 1.262 118 c CA 2.003 58.297 56.329 -0.059 0.000 1.733 118 c CB -1.560 40.945 42.510 -0.008 0.000 2.010 118 c HN 0.827 nan 8.230 nan 0.000 0.483 119 N N -0.115 118.529 118.700 -0.092 0.000 2.188 119 N HA -0.107 4.634 4.740 0.001 0.000 0.184 119 N C 1.879 177.365 175.510 -0.039 0.000 1.018 119 N CA 1.531 54.532 53.050 -0.082 0.000 0.858 119 N CB -0.045 38.394 38.487 -0.081 0.000 0.989 119 N HN 0.417 nan 8.380 nan 0.000 0.426 120 S N 0.595 116.262 115.700 -0.054 0.000 2.382 120 S HA -0.005 4.465 4.470 0.001 0.000 0.228 120 S C 1.790 176.393 174.600 0.005 0.000 1.027 120 S CA 0.727 58.932 58.200 0.009 0.000 0.991 120 S CB -0.124 63.055 63.200 -0.035 0.000 0.823 120 S HN 0.274 nan 8.310 nan 0.000 0.469 121 L N 0.481 121.611 121.223 -0.155 0.000 2.291 121 L HA 0.021 4.361 4.340 0.001 0.000 0.214 121 L C 2.540 179.559 176.870 0.248 0.000 1.120 121 L CA 0.825 55.532 54.840 -0.221 0.000 0.799 121 L CB -0.286 41.532 42.059 -0.401 0.000 0.925 121 L HN 0.210 nan 8.230 nan 0.000 0.446 122 R N -0.515 120.092 120.500 0.179 0.000 2.066 122 R HA 0.012 4.353 4.340 0.001 0.000 0.224 122 R C 0.749 176.999 176.300 -0.083 0.000 1.122 122 R CA 1.384 57.465 56.100 -0.031 0.000 0.974 122 R CB 0.025 30.191 30.300 -0.224 0.000 0.871 122 R HN 0.375 nan 8.270 nan 0.000 0.435 123 T N -2.272 112.287 114.554 0.009 0.000 2.864 123 T HA 0.472 4.822 4.350 0.001 0.000 0.299 123 T C -1.068 173.733 174.700 0.169 0.000 1.166 123 T CA -1.016 61.098 62.100 0.022 0.000 1.007 123 T CB 1.644 70.457 68.868 -0.092 0.000 1.219 123 T HN 0.227 nan 8.240 nan 0.000 0.506 124 Y N -0.469 119.861 120.300 0.050 0.000 2.570 124 Y HA 0.770 5.321 4.550 0.001 0.000 0.345 124 Y C -1.180 174.756 175.900 0.060 0.000 1.014 124 Y CA -2.077 56.066 58.100 0.072 0.000 1.063 124 Y CB 1.330 39.828 38.460 0.065 0.000 1.272 124 Y HN 0.882 nan 8.280 nan 0.000 0.477 125 Y N 2.202 122.518 120.300 0.027 0.000 2.365 125 Y HA 0.427 4.978 4.550 0.001 0.000 0.340 125 Y C 0.017 175.925 175.900 0.013 0.000 1.016 125 Y CA -0.097 57.965 58.100 -0.064 0.000 1.196 125 Y CB 1.034 39.493 38.460 -0.001 0.000 1.167 125 Y HN 0.782 nan 8.280 nan 0.000 0.509 126 S N 6.486 121.652 115.700 -0.889 0.000 2.420 126 S HA 0.183 4.654 4.470 0.001 0.000 0.313 126 S C 1.004 175.232 174.600 -0.621 0.000 1.079 126 S CA -0.748 57.166 58.200 -0.476 0.000 1.104 126 S CB 0.703 63.658 63.200 -0.407 0.000 0.969 126 S HN 0.981 nan 8.310 nan 0.000 0.471 127 K N 4.138 124.411 120.400 -0.211 0.000 2.097 127 K HA -0.058 4.262 4.320 0.001 0.000 0.206 127 K C 1.981 178.546 176.600 -0.058 0.000 1.049 127 K CA 1.385 57.649 56.287 -0.038 0.000 0.933 127 K CB -0.352 32.205 32.500 0.094 0.000 0.717 127 K HN 0.753 nan 8.250 nan 0.000 0.442 128 A N 1.072 123.861 122.820 -0.052 0.000 1.972 128 A HA -0.121 4.199 4.320 0.001 0.000 0.219 128 A C 1.821 179.367 177.584 -0.063 0.000 1.169 128 A CA 1.299 53.316 52.037 -0.034 0.000 0.635 128 A CB -0.224 18.771 19.000 -0.009 0.000 0.810 128 A HN 0.307 nan 8.150 nan 0.000 0.446 129 R N -1.974 118.451 120.500 -0.125 0.000 2.397 129 R HA 0.250 4.590 4.340 0.001 0.000 0.241 129 R C 1.086 177.298 176.300 -0.147 0.000 0.914 129 R CA 0.468 56.490 56.100 -0.131 0.000 1.071 129 R CB 0.214 30.421 30.300 -0.154 0.000 1.116 129 R HN 0.616 nan 8.270 nan 0.000 0.524 130 G N 2.604 111.295 108.800 -0.182 0.000 2.198 130 G HA2 -0.301 3.660 3.960 0.001 0.000 0.260 130 G HA3 -0.301 3.660 3.960 0.001 0.000 0.260 130 G C 0.045 174.895 174.900 -0.084 0.000 1.025 130 G CA 1.111 46.160 45.100 -0.085 0.000 0.769 130 G HN 0.394 nan 8.290 nan 0.000 0.507 131 M N -3.329 116.050 119.600 -0.369 0.000 2.833 131 M HA 0.617 5.098 4.480 0.001 0.000 0.270 131 M C -0.519 175.559 176.300 -0.369 0.000 1.209 131 M CA -1.278 53.915 55.300 -0.178 0.000 0.826 131 M CB 0.891 33.422 32.600 -0.114 0.000 1.657 131 M HN -0.025 nan 8.290 nan 0.000 0.492 132 R N 0.857 121.281 120.500 -0.126 0.000 2.590 132 R HA 0.608 4.949 4.340 0.001 0.000 0.274 132 R C -0.995 175.117 176.300 -0.313 0.000 1.061 132 R CA -0.337 55.645 56.100 -0.196 0.000 1.081 132 R CB 0.973 31.230 30.300 -0.071 0.000 0.984 132 R HN 0.467 nan 8.270 nan 0.000 0.448 133 V N 2.173 121.793 119.914 -0.490 0.000 2.656 133 V HA 0.132 4.252 4.120 0.001 0.000 0.307 133 V C -0.009 175.915 176.094 -0.283 0.000 1.051 133 V CA -0.917 61.113 62.300 -0.450 0.000 0.893 133 V CB 1.736 33.155 31.823 -0.672 0.000 0.999 133 V HN 0.753 nan 8.190 nan 0.000 0.426 134 E N 2.579 122.691 120.200 -0.146 0.000 2.452 134 E HA 0.100 4.450 4.350 0.001 0.000 0.261 134 E C 0.261 176.907 176.600 0.076 0.000 0.987 134 E CA -0.206 56.150 56.400 -0.074 0.000 0.926 134 E CB 0.770 30.426 29.700 -0.073 0.000 0.934 134 E HN 0.879 nan 8.360 nan 0.000 0.452 135 T N 1.711 116.366 114.554 0.167 0.000 2.898 135 T HA 0.071 4.422 4.350 0.001 0.000 0.301 135 T C 1.176 175.980 174.700 0.173 0.000 1.049 135 T CA -0.301 61.972 62.100 0.288 0.000 1.095 135 T CB 1.481 70.614 68.868 0.442 0.000 0.976 135 T HN 0.393 nan 8.240 nan 0.000 0.539 136 S N 1.103 116.854 115.700 0.086 0.000 2.370 136 S HA -0.094 4.376 4.470 0.001 0.000 0.226 136 S C 1.850 176.469 174.600 0.031 0.000 1.033 136 S CA 0.975 59.105 58.200 -0.116 0.000 1.011 136 S CB -0.654 62.299 63.200 -0.411 0.000 0.852 136 S HN 0.718 nan 8.310 nan 0.000 0.457 137 I N 1.081 121.810 120.570 0.265 0.000 2.208 137 I HA -0.270 3.901 4.170 0.001 0.000 0.245 137 I C 2.564 178.957 176.117 0.460 0.000 1.097 137 I CA 1.648 63.213 61.300 0.442 0.000 1.363 137 I CB -0.164 38.146 38.000 0.517 0.000 1.051 137 I HN 0.422 nan 8.210 nan 0.000 0.413 138 H N 1.409 120.679 119.070 0.334 0.000 2.357 138 H HA -0.218 4.338 4.556 0.001 0.000 0.301 138 H C 2.189 177.515 175.328 -0.003 0.000 1.082 138 H CA 1.959 58.102 56.048 0.158 0.000 1.342 138 H CB -0.003 29.753 29.762 -0.010 0.000 1.389 138 H HN 0.331 nan 8.280 nan 0.000 0.511 139 K N 0.171 120.574 120.400 0.005 0.000 2.032 139 K HA -0.192 4.129 4.320 0.001 0.000 0.209 139 K C 2.230 178.633 176.600 -0.327 0.000 1.048 139 K CA 1.890 58.023 56.287 -0.257 0.000 0.927 139 K CB -0.389 31.826 32.500 -0.476 0.000 0.712 139 K HN 0.303 nan 8.250 nan 0.000 0.441 140 W N 0.457 121.762 121.300 0.008 0.000 2.418 140 W HA -0.017 4.646 4.660 0.004 0.000 0.292 140 W C 2.438 178.949 176.519 -0.013 0.000 1.213 140 W CA 0.551 57.895 57.345 -0.002 0.000 1.283 140 W CB -0.162 29.334 29.460 0.060 0.000 1.119 140 W HN 0.218 nan 8.180 nan 0.000 0.542 141 A N 0.082 123.071 122.820 0.281 0.000 1.883 141 A HA -0.263 4.057 4.320 0.001 0.000 0.217 141 A C 1.970 179.597 177.584 0.072 0.000 1.186 141 A CA 1.543 53.769 52.037 0.315 0.000 0.624 141 A CB -0.745 18.514 19.000 0.432 0.000 0.822 141 A HN 0.218 nan 8.150 nan 0.000 0.444 142 Q N -0.197 119.523 119.800 -0.133 0.000 2.224 142 Q HA -0.094 4.246 4.340 0.001 0.000 0.203 142 Q C 1.556 177.483 176.000 -0.122 0.000 0.970 142 Q CA 1.407 57.108 55.803 -0.171 0.000 0.865 142 Q CB -0.255 28.320 28.738 -0.272 0.000 0.922 142 Q HN 0.721 nan 8.270 nan 0.000 0.445 143 K N -0.632 119.697 120.400 -0.119 0.000 2.487 143 K HA 0.085 4.405 4.320 0.001 0.000 0.192 143 K C 0.856 177.315 176.600 -0.235 0.000 1.027 143 K CA 0.481 56.702 56.287 -0.110 0.000 1.054 143 K CB 0.238 32.733 32.500 -0.007 0.000 0.824 143 K HN 0.306 nan 8.250 nan 0.000 0.510 144 G N 2.059 110.574 108.800 -0.475 0.000 2.153 144 G HA2 -0.238 3.722 3.960 0.001 0.000 0.252 144 G HA3 -0.238 3.722 3.960 0.001 0.000 0.252 144 G C -0.311 173.770 174.900 -1.365 0.000 0.994 144 G CA -0.030 44.346 45.100 -1.207 0.000 0.698 144 G HN 0.273 nan 8.290 nan 0.000 0.521 145 E N -0.129 119.688 120.200 -0.638 0.000 1.964 145 E HA 0.276 4.626 4.350 0.001 0.000 0.264 145 E C 0.959 177.471 176.600 -0.147 0.000 1.120 145 E CA -0.589 55.627 56.400 -0.306 0.000 1.061 145 E CB -0.323 29.405 29.700 0.047 0.000 1.190 145 E HN 0.727 nan 8.360 nan 0.000 0.459 146 W N 0.983 122.333 121.300 0.083 0.000 2.388 146 W HA -0.157 4.502 4.660 -0.001 0.000 0.294 146 W C 1.873 178.419 176.519 0.045 0.000 1.212 146 W CA -0.044 57.350 57.345 0.081 0.000 1.271 146 W CB -0.261 29.240 29.460 0.069 0.000 1.126 146 W HN 0.207 nan 8.180 nan 0.000 0.535 147 V N 1.541 121.557 119.914 0.170 0.000 2.295 147 V HA -0.349 3.772 4.120 0.001 0.000 0.246 147 V C 2.087 178.180 176.094 -0.001 0.000 1.049 147 V CA 2.136 64.476 62.300 0.066 0.000 1.024 147 V CB -0.930 30.894 31.823 0.001 0.000 0.648 147 V HN 0.197 nan 8.190 nan 0.000 0.447 148 N N -0.236 118.387 118.700 -0.129 0.000 2.104 148 N HA -0.203 4.538 4.740 0.001 0.000 0.190 148 N C 1.774 177.328 175.510 0.073 0.000 1.024 148 N CA 1.934 54.812 53.050 -0.287 0.000 0.853 148 N CB -0.492 37.360 38.487 -1.059 0.000 1.008 148 N HN 0.499 nan 8.380 nan 0.000 0.424 149 M N 0.479 120.226 119.600 0.245 0.000 2.065 149 M HA -0.195 4.285 4.480 0.001 0.000 0.259 149 M C 1.864 178.354 176.300 0.317 0.000 1.069 149 M CA 1.670 57.215 55.300 0.408 0.000 1.110 149 M CB -0.276 32.605 32.600 0.469 0.000 1.328 149 M HN 0.178 nan 8.290 nan 0.000 0.405 150 c N 1.250 119.985 118.600 0.225 0.000 2.413 150 c HA -0.135 4.435 4.570 0.001 0.000 0.276 150 c C 2.242 176.396 174.090 0.107 0.000 1.248 150 c CA 1.090 57.507 56.329 0.147 0.000 1.742 150 c CB -1.856 40.719 42.510 0.108 0.000 2.017 150 c HN 0.636 nan 8.230 nan 0.000 0.481 151 N N -0.027 118.709 118.700 0.060 0.000 2.573 151 N HA -0.063 4.677 4.740 0.001 0.000 0.187 151 N C 1.197 176.606 175.510 -0.168 0.000 1.107 151 N CA 0.776 53.789 53.050 -0.061 0.000 0.918 151 N CB -0.488 37.917 38.487 -0.136 0.000 0.966 151 N HN 0.682 nan 8.380 nan 0.000 0.448 152 H N -0.274 118.878 119.070 0.137 0.000 2.551 152 H HA 0.203 4.759 4.556 0.002 0.000 0.271 152 H C 1.820 177.300 175.328 0.254 0.000 0.984 152 H CA -0.114 56.049 56.048 0.193 0.000 1.164 152 H CB 0.583 30.523 29.762 0.296 0.000 1.437 152 H HN 0.162 nan 8.280 nan 0.000 0.550 153 L N 0.916 122.298 121.223 0.265 0.000 2.079 153 L HA -0.128 4.212 4.340 0.001 0.000 0.210 153 L C -0.572 176.440 176.870 0.237 0.000 1.081 153 L CA 1.235 56.237 54.840 0.270 0.000 0.752 153 L CB -1.205 40.938 42.059 0.141 0.000 0.896 153 L HN 0.159 nan 8.230 nan 0.000 0.433 154 P HA -0.122 nan 4.420 nan 0.000 0.231 154 P C 0.553 177.835 177.300 -0.029 0.000 1.158 154 P CA 0.987 64.109 63.100 0.036 0.000 0.763 154 P CB -0.068 31.626 31.700 -0.011 0.000 0.805 155 D N -1.335 119.012 120.400 -0.088 0.000 2.312 155 D HA -0.052 4.589 4.640 0.001 0.000 0.211 155 D C 0.247 176.140 176.300 -0.679 0.000 0.964 155 D CA 0.899 54.649 54.000 -0.417 0.000 0.877 155 D CB -0.313 40.131 40.800 -0.593 0.000 0.924 155 D HN 0.289 nan 8.370 nan 0.000 0.515 156 F N 0.413 120.386 119.950 0.038 0.000 2.434 156 F HA 0.158 4.685 4.527 0.000 0.000 0.316 156 F C 1.074 176.898 175.800 0.039 0.000 1.222 156 F CA -0.563 57.453 58.000 0.027 0.000 1.207 156 F CB 0.730 39.738 39.000 0.012 0.000 1.466 156 F HN -0.257 nan 8.300 nan 0.000 0.545 157 V N -2.919 117.047 119.914 0.087 0.000 3.346 157 V HA 0.387 4.508 4.120 0.001 0.000 0.309 157 V C 0.251 176.408 176.094 0.105 0.000 1.457 157 V CA -0.279 62.076 62.300 0.092 0.000 1.069 157 V CB -0.481 31.360 31.823 0.031 0.000 0.944 157 V HN 0.238 nan 8.190 nan 0.000 0.449 158 N N 1.818 120.592 118.700 0.123 0.000 2.487 158 N HA 0.609 5.349 4.740 0.001 0.000 0.292 158 N C -0.560 175.100 175.510 0.250 0.000 1.108 158 N CA 0.248 53.376 53.050 0.130 0.000 0.956 158 N CB 1.766 40.302 38.487 0.082 0.000 1.176 158 N HN 0.405 nan 8.380 nan 0.000 0.484 159 S N 1.292 117.115 115.700 0.205 0.000 2.614 159 S HA 0.315 4.786 4.470 0.001 0.000 0.288 159 S C -0.568 174.114 174.600 0.136 0.000 1.137 159 S CA -0.619 57.725 58.200 0.240 0.000 0.992 159 S CB -0.018 63.261 63.200 0.132 0.000 1.026 159 S HN 0.559 nan 8.310 nan 0.000 0.486 160 N N 2.963 121.749 118.700 0.144 0.000 2.725 160 N HA -0.196 4.544 4.740 0.001 0.000 0.249 160 N C 0.839 176.393 175.510 0.074 0.000 1.103 160 N CA 1.528 54.633 53.050 0.093 0.000 0.707 160 N CB -1.560 36.963 38.487 0.061 0.000 1.043 160 N HN 1.585 nan 8.380 nan 0.000 0.553 161 G N -2.490 106.360 108.800 0.084 0.000 2.176 161 G HA2 -0.238 3.723 3.960 0.001 0.000 0.253 161 G HA3 -0.238 3.723 3.960 0.001 0.000 0.253 161 G C 0.058 174.981 174.900 0.037 0.000 0.979 161 G CA 0.971 46.105 45.100 0.058 0.000 0.641 161 G HN 1.363 nan 8.290 nan 0.000 0.530 162 V N -4.142 115.796 119.914 0.040 0.000 3.159 162 V HA 0.898 5.018 4.120 0.001 0.000 0.308 162 V C -2.754 173.355 176.094 0.024 0.000 1.190 162 V CA -2.748 59.565 62.300 0.020 0.000 1.037 162 V CB 1.952 33.783 31.823 0.012 0.000 1.060 162 V HN 0.014 nan 8.190 nan 0.000 0.437 163 P HA 0.390 nan 4.420 nan 0.000 0.269 163 P C -1.052 176.244 177.300 -0.006 0.000 1.209 163 P CA 0.032 63.135 63.100 0.004 0.000 0.776 163 P CB 0.513 32.205 31.700 -0.014 0.000 0.876 164 L N 3.124 124.337 121.223 -0.016 0.000 2.341 164 L HA 0.452 4.792 4.340 0.001 0.000 0.278 164 L C 1.409 178.202 176.870 -0.128 0.000 1.005 164 L CA -0.743 54.057 54.840 -0.067 0.000 0.818 164 L CB 1.468 43.488 42.059 -0.064 0.000 1.259 164 L HN 0.101 nan 8.230 nan 0.000 0.418 165 R N 3.465 123.881 120.500 -0.140 0.000 2.113 165 R HA -0.124 4.217 4.340 0.001 0.000 0.244 165 R C 1.618 177.766 176.300 -0.254 0.000 1.142 165 R CA 2.235 58.246 56.100 -0.148 0.000 0.953 165 R CB -1.024 29.209 30.300 -0.111 0.000 0.860 165 R HN 0.891 nan 8.270 nan 0.000 0.438 166 G N 0.052 108.538 108.800 -0.524 0.000 2.422 166 G HA2 -0.198 3.763 3.960 0.001 0.000 0.218 166 G HA3 -0.198 3.763 3.960 0.001 0.000 0.218 166 G C 1.472 176.019 174.900 -0.587 0.000 1.146 166 G CA 1.006 45.534 45.100 -0.954 0.000 0.769 166 G HN 0.348 nan 8.290 nan 0.000 0.547 167 L N -0.252 120.738 121.223 -0.389 0.000 2.109 167 L HA 0.030 4.371 4.340 0.001 0.000 0.207 167 L C 2.910 179.780 176.870 -0.001 0.000 1.086 167 L CA 0.972 55.791 54.840 -0.035 0.000 0.760 167 L CB -0.297 41.815 42.059 0.088 0.000 0.910 167 L HN 0.139 nan 8.230 nan 0.000 0.437 168 K N 0.495 120.870 120.400 -0.043 0.000 2.032 168 K HA -0.182 4.138 4.320 0.001 0.000 0.209 168 K C 2.069 178.666 176.600 -0.005 0.000 1.048 168 K CA 1.526 57.803 56.287 -0.018 0.000 0.927 168 K CB -0.271 32.209 32.500 -0.034 0.000 0.712 168 K HN 0.232 nan 8.250 nan 0.000 0.441 169 I N 0.454 121.011 120.570 -0.022 0.000 2.202 169 I HA -0.262 3.908 4.170 0.001 0.000 0.242 169 I C 2.729 178.872 176.117 0.043 0.000 1.091 169 I CA 1.050 62.355 61.300 0.008 0.000 1.368 169 I CB -0.204 37.799 38.000 0.005 0.000 1.058 169 I HN 0.160 nan 8.210 nan 0.000 0.410 170 R N 0.827 121.371 120.500 0.073 0.000 2.081 170 R HA -0.145 4.195 4.340 0.001 0.000 0.235 170 R C 2.500 178.853 176.300 0.088 0.000 1.131 170 R CA 1.221 57.390 56.100 0.114 0.000 0.960 170 R CB -0.033 30.387 30.300 0.199 0.000 0.856 170 R HN 0.154 nan 8.270 nan 0.000 0.436 171 R N 0.551 121.102 120.500 0.085 0.000 2.096 171 R HA -0.143 4.198 4.340 0.001 0.000 0.235 171 R C 2.094 178.428 176.300 0.056 0.000 1.127 171 R CA 1.543 57.691 56.100 0.081 0.000 0.968 171 R CB -0.497 29.862 30.300 0.099 0.000 0.861 171 R HN 0.335 nan 8.270 nan 0.000 0.440 172 E N 1.344 121.568 120.200 0.041 0.000 2.072 172 E HA -0.123 4.228 4.350 0.001 0.000 0.191 172 E C 1.575 178.191 176.600 0.027 0.000 0.985 172 E CA 1.520 57.936 56.400 0.026 0.000 0.801 172 E CB 0.043 29.752 29.700 0.015 0.000 0.750 172 E HN 0.224 nan 8.360 nan 0.000 0.452 173 K N 0.156 120.576 120.400 0.033 0.000 2.097 173 K HA -0.113 4.207 4.320 0.001 0.000 0.205 173 K C 2.243 178.858 176.600 0.026 0.000 1.050 173 K CA 1.460 57.765 56.287 0.030 0.000 0.938 173 K CB -0.108 32.415 32.500 0.038 0.000 0.718 173 K HN 0.218 nan 8.250 nan 0.000 0.442 174 E N 0.580 120.799 120.200 0.030 0.000 2.077 174 E HA -0.208 4.142 4.350 0.001 0.000 0.193 174 E C 2.135 178.746 176.600 0.018 0.000 0.989 174 E CA 0.958 57.368 56.400 0.018 0.000 0.800 174 E CB -0.023 29.687 29.700 0.017 0.000 0.746 174 E HN 0.199 nan 8.360 nan 0.000 0.452 175 R N 0.704 121.221 120.500 0.028 0.000 2.083 175 R HA -0.200 4.140 4.340 0.001 0.000 0.237 175 R C 2.273 178.586 176.300 0.022 0.000 1.137 175 R CA 1.459 57.577 56.100 0.029 0.000 0.951 175 R CB 0.059 30.376 30.300 0.027 0.000 0.851 175 R HN 0.106 nan 8.270 nan 0.000 0.434 176 Q N 0.575 120.386 119.800 0.018 0.000 2.084 176 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 176 Q C 2.151 178.159 176.000 0.014 0.000 0.978 176 Q CA 1.164 56.975 55.803 0.014 0.000 0.844 176 Q CB -0.459 28.286 28.738 0.013 0.000 0.898 176 Q HN 0.312 nan 8.270 nan 0.000 0.426 177 L N 0.363 121.594 121.223 0.012 0.000 1.994 177 L HA -0.160 4.181 4.340 0.001 0.000 0.208 177 L C 2.510 179.385 176.870 0.009 0.000 1.071 177 L CA 1.870 56.715 54.840 0.009 0.000 0.745 177 L CB -1.165 40.896 42.059 0.003 0.000 0.892 177 L HN 0.321 nan 8.230 nan 0.000 0.431 178 c N -0.447 118.159 118.600 0.010 0.000 2.401 178 c HA -0.186 4.385 4.570 0.001 0.000 0.276 178 c C 2.675 176.784 174.090 0.031 0.000 1.233 178 c CA 1.216 57.554 56.329 0.014 0.000 1.753 178 c CB -1.151 41.374 42.510 0.026 0.000 2.029 178 c HN 0.607 nan 8.230 nan 0.000 0.478 179 L N 0.058 121.301 121.223 0.034 0.000 2.554 179 L HA 0.046 4.387 4.340 0.001 0.000 0.226 179 L C 0.971 177.860 176.870 0.032 0.000 1.137 179 L CA 0.248 55.112 54.840 0.041 0.000 0.863 179 L CB -0.621 41.456 42.059 0.030 0.000 0.985 179 L HN 0.260 nan 8.230 nan 0.000 0.451 180 T N 0.691 115.259 114.554 0.023 0.000 2.784 180 T HA 0.304 4.655 4.350 0.001 0.000 0.291 180 T C 1.150 175.863 174.700 0.022 0.000 0.942 180 T CA 0.843 62.954 62.100 0.019 0.000 1.161 180 T CB 0.846 69.722 68.868 0.013 0.000 0.885 180 T HN 0.558 nan 8.240 nan 0.000 0.534 181 G N 2.743 111.557 108.800 0.024 0.000 2.194 181 G HA2 -0.219 3.741 3.960 0.001 0.000 0.236 181 G HA3 -0.219 3.741 3.960 0.001 0.000 0.236 181 G C 0.695 175.619 174.900 0.041 0.000 0.987 181 G CA 0.099 45.216 45.100 0.028 0.000 0.635 181 G HN 0.655 nan 8.290 nan 0.000 0.520 182 L N 0.230 121.482 121.223 0.049 0.000 2.609 182 L HA 0.455 4.795 4.340 0.001 0.000 0.230 182 L C 1.224 178.122 176.870 0.046 0.000 1.087 182 L CA 0.757 55.637 54.840 0.067 0.000 0.874 182 L CB 0.549 42.667 42.059 0.098 0.000 1.114 182 L HN 0.436 nan 8.230 nan 0.000 0.488 183 V N -4.734 115.198 119.914 0.031 0.000 3.158 183 V HA 0.482 4.602 4.120 0.001 0.000 0.311 183 V C -0.288 175.814 176.094 0.014 0.000 1.181 183 V CA -1.174 61.136 62.300 0.018 0.000 1.054 183 V CB 1.788 33.618 31.823 0.012 0.000 1.085 183 V HN 0.018 nan 8.190 nan 0.000 0.446 184 N N 1.058 119.763 118.700 0.008 0.000 2.440 184 N HA 0.035 4.776 4.740 0.001 0.000 0.265 184 N C 0.775 176.288 175.510 0.006 0.000 1.239 184 N CA 0.538 53.592 53.050 0.006 0.000 0.909 184 N CB 1.189 39.678 38.487 0.003 0.000 1.066 184 N HN 0.838 nan 8.380 nan 0.000 0.474 185 E N 1.966 122.170 120.200 0.008 0.000 2.265 185 E HA -0.104 4.247 4.350 0.001 0.000 0.196 185 E C 0.781 177.384 176.600 0.005 0.000 0.996 185 E CA 1.448 57.853 56.400 0.007 0.000 0.832 185 E CB -0.348 29.357 29.700 0.008 0.000 0.756 185 E HN 0.784 nan 8.360 nan 0.000 0.491 186 H N 0.000 119.072 119.070 0.004 0.000 2.539 186 H HA 0.000 4.557 4.556 0.001 0.000 0.296 186 H CA 0.000 56.049 56.048 0.002 0.000 1.023 186 H CB 0.000 29.763 29.762 0.002 0.000 1.292 186 H HN 0.000 nan 8.280 nan 0.000 0.496