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 3gra_1_A DATA FIRST_RESID 29 DATA SEQUENCE PYRVDFILLE HFSXASFTVA XDVLVTANLL RADSFQFTPL SLDGDRVLSD DATA SEQUENCE LGLELVATEL SAAALKELDL LVVCGGLRTP LKYPELDRLL NDCAAHGXAL DATA SEQUENCE GGLWNGAWFL GRAGVLDDYG CSIHPEQRAS LSERSPQTRI TPASFTLDRD DATA SEQUENCE RLSAASPNGA XELXLGLVRR LYGDGLAEGV EEILS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.380 177.300 0.133 0.000 1.155 29 P CA 0.000 63.137 63.100 0.061 0.000 0.800 29 P CB 0.000 31.710 31.700 0.017 0.000 0.726 30 Y N 2.925 123.266 120.300 0.069 0.000 2.436 30 Y HA 0.275 4.860 4.550 0.058 0.000 0.336 30 Y C 0.658 176.719 175.900 0.267 0.000 1.049 30 Y CA 0.170 58.374 58.100 0.173 0.000 1.294 30 Y CB 0.829 39.434 38.460 0.242 0.000 1.179 30 Y HN 0.183 nan 8.280 nan 0.000 0.520 31 R N 5.279 125.661 120.500 -0.197 0.000 2.207 31 R HA 0.481 4.856 4.340 0.059 0.000 0.334 31 R C -1.483 174.713 176.300 -0.173 0.000 1.013 31 R CA -0.703 55.338 56.100 -0.098 0.000 0.858 31 R CB 1.440 31.674 30.300 -0.109 0.000 1.094 31 R HN 0.505 nan 8.270 nan 0.000 0.457 32 V N 4.223 124.155 119.914 0.030 0.000 2.525 32 V HA 0.323 4.478 4.120 0.059 0.000 0.299 32 V C -1.316 174.703 176.094 -0.124 0.000 1.034 32 V CA -0.701 61.547 62.300 -0.086 0.000 0.863 32 V CB 2.058 33.856 31.823 -0.041 0.000 0.999 32 V HN 0.649 nan 8.190 nan 0.000 0.423 33 D N 5.259 125.514 120.400 -0.241 0.000 2.252 33 D HA 0.555 5.230 4.640 0.059 0.000 0.245 33 D C -1.083 175.011 176.300 -0.344 0.000 1.009 33 D CA 0.260 54.173 54.000 -0.146 0.000 0.870 33 D CB 1.799 42.559 40.800 -0.067 0.000 1.251 33 D HN 0.435 nan 8.370 nan 0.000 0.460 34 F N 1.188 121.158 119.950 0.033 0.000 2.427 34 F HA 0.428 4.989 4.527 0.057 0.000 0.348 34 F C 0.438 176.118 175.800 -0.200 0.000 1.125 34 F CA -0.840 57.138 58.000 -0.038 0.000 0.989 34 F CB 1.018 40.068 39.000 0.084 0.000 1.165 34 F HN 0.048 nan 8.300 nan 0.000 0.442 35 I N 5.215 125.741 120.570 -0.075 0.000 2.363 35 I HA 0.145 4.350 4.170 0.059 0.000 0.292 35 I C -0.459 175.463 176.117 -0.326 0.000 1.075 35 I CA -0.167 61.009 61.300 -0.207 0.000 1.333 35 I CB 0.439 38.304 38.000 -0.224 0.000 1.415 35 I HN 0.402 nan 8.210 nan 0.000 0.502 36 L N 7.763 128.707 121.223 -0.464 0.000 2.261 36 L HA 0.423 4.798 4.340 0.059 0.000 0.289 36 L C -0.014 176.597 176.870 -0.431 0.000 1.059 36 L CA -0.345 54.091 54.840 -0.673 0.000 0.816 36 L CB 0.369 41.767 42.059 -1.102 0.000 1.191 36 L HN 0.456 nan 8.230 nan 0.000 0.431 37 L N 2.290 123.327 121.223 -0.310 0.000 2.416 37 L HA 0.332 4.707 4.340 0.059 0.000 0.262 37 L C 0.795 177.666 176.870 0.001 0.000 1.093 37 L CA -0.640 54.034 54.840 -0.277 0.000 0.801 37 L CB 0.964 42.832 42.059 -0.318 0.000 1.191 37 L HN 0.588 nan 8.230 nan 0.000 0.459 38 E N 0.990 121.199 120.200 0.015 0.000 2.452 38 E HA -0.097 4.288 4.350 0.059 0.000 0.261 38 E C -0.458 176.055 176.600 -0.145 0.000 0.987 38 E CA 0.146 56.464 56.400 -0.136 0.000 0.926 38 E CB 0.132 29.662 29.700 -0.283 0.000 0.934 38 E HN 0.559 nan 8.360 nan 0.000 0.452 39 H N 0.836 119.913 119.070 0.012 0.000 2.936 39 H HA -0.226 4.364 4.556 0.057 0.000 0.276 39 H C -0.345 174.861 175.328 -0.204 0.000 1.216 39 H CA 0.913 56.875 56.048 -0.144 0.000 1.132 39 H CB -3.004 26.693 29.762 -0.109 0.000 1.303 39 H HN 0.452 nan 8.280 nan 0.000 0.370 40 F N 0.174 120.078 119.950 -0.077 0.000 2.563 40 F HA 0.428 4.989 4.527 0.057 0.000 0.363 40 F C 1.137 176.838 175.800 -0.166 0.000 1.123 40 F CA -0.062 57.863 58.000 -0.124 0.000 1.307 40 F CB 0.596 39.508 39.000 -0.146 0.000 1.115 40 F HN 0.105 nan 8.300 nan 0.000 0.592 44 S N -0.360 115.457 115.700 0.195 0.000 2.355 44 S HA -0.019 4.486 4.470 0.059 0.000 0.222 44 S C 1.625 176.325 174.600 0.168 0.000 1.031 44 S CA 1.744 60.078 58.200 0.225 0.000 0.993 44 S CB -0.453 62.959 63.200 0.354 0.000 0.859 44 S HN 0.656 nan 8.310 nan 0.000 0.453 45 F N 2.990 122.972 119.950 0.054 0.000 2.102 45 F HA -0.152 4.411 4.527 0.059 0.000 0.298 45 F C 2.705 178.383 175.800 -0.202 0.000 1.105 45 F CA 1.933 59.867 58.000 -0.110 0.000 1.239 45 F CB -1.195 37.780 39.000 -0.041 0.000 0.991 45 F HN 0.309 nan 8.300 nan 0.000 0.474 46 T N -2.210 112.195 114.554 -0.247 0.000 2.821 46 T HA -0.151 4.234 4.350 0.059 0.000 0.267 46 T C 2.135 176.646 174.700 -0.316 0.000 1.046 46 T CA 1.348 63.229 62.100 -0.365 0.000 1.139 46 T CB -1.219 67.572 68.868 -0.129 0.000 0.871 46 T HN 0.195 nan 8.240 nan 0.000 0.454 47 V N 1.686 121.486 119.914 -0.191 0.000 2.379 47 V HA 0.269 4.424 4.120 0.059 0.000 0.245 47 V C 1.926 177.890 176.094 -0.216 0.000 1.044 47 V CA 0.937 63.142 62.300 -0.158 0.000 1.036 47 V CB -1.094 30.683 31.823 -0.077 0.000 0.664 47 V HN 0.821 nan 8.190 nan 0.000 0.453 51 V N 2.325 122.120 119.914 -0.199 0.000 2.282 51 V HA -0.217 3.938 4.120 0.059 0.000 0.249 51 V C 2.642 178.643 176.094 -0.156 0.000 1.057 51 V CA 1.775 63.986 62.300 -0.149 0.000 1.032 51 V CB -0.580 31.151 31.823 -0.153 0.000 0.645 51 V HN 0.274 nan 8.190 nan 0.000 0.447 52 L N -0.776 120.259 121.223 -0.313 0.000 2.156 52 L HA -0.086 4.289 4.340 0.059 0.000 0.208 52 L C 2.382 179.246 176.870 -0.010 0.000 1.095 52 L CA 0.753 55.383 54.840 -0.350 0.000 0.770 52 L CB -0.620 41.010 42.059 -0.716 0.000 0.914 52 L HN 0.202 nan 8.230 nan 0.000 0.439 53 V N -0.642 119.202 119.914 -0.115 0.000 2.346 53 V HA -0.211 3.944 4.120 0.059 0.000 0.244 53 V C 2.553 178.706 176.094 0.099 0.000 1.037 53 V CA 2.184 64.545 62.300 0.102 0.000 1.029 53 V CB -0.625 31.211 31.823 0.022 0.000 0.663 53 V HN 0.413 nan 8.190 nan 0.000 0.454 54 T N 0.701 115.270 114.554 0.026 0.000 2.759 54 T HA -0.207 4.178 4.350 0.059 0.000 0.269 54 T C 2.041 176.783 174.700 0.071 0.000 1.042 54 T CA 1.625 63.744 62.100 0.032 0.000 1.140 54 T CB -0.444 68.424 68.868 -0.001 0.000 0.864 54 T HN 0.559 nan 8.240 nan 0.000 0.455 55 A N 2.464 125.357 122.820 0.122 0.000 1.908 55 A HA -0.176 4.179 4.320 0.059 0.000 0.218 55 A C 2.276 179.939 177.584 0.132 0.000 1.181 55 A CA 1.541 53.685 52.037 0.178 0.000 0.627 55 A CB -0.605 18.636 19.000 0.402 0.000 0.818 55 A HN 0.397 nan 8.150 nan 0.000 0.445 56 N N -0.356 118.455 118.700 0.184 0.000 2.223 56 N HA -0.112 4.663 4.740 0.059 0.000 0.185 56 N C 1.545 177.090 175.510 0.058 0.000 1.016 56 N CA 1.184 54.304 53.050 0.118 0.000 0.863 56 N CB -0.491 38.110 38.487 0.189 0.000 0.983 56 N HN 0.413 nan 8.380 nan 0.000 0.429 57 L N 0.737 121.999 121.223 0.064 0.000 2.127 57 L HA -0.067 4.308 4.340 0.059 0.000 0.211 57 L C 1.889 178.770 176.870 0.018 0.000 1.089 57 L CA 1.244 56.106 54.840 0.037 0.000 0.757 57 L CB -0.081 41.999 42.059 0.034 0.000 0.899 57 L HN 0.132 nan 8.230 nan 0.000 0.434 58 L N -1.928 119.304 121.223 0.016 0.000 2.408 58 L HA 0.126 4.501 4.340 0.059 0.000 0.215 58 L C 1.034 177.891 176.870 -0.021 0.000 1.081 58 L CA -0.023 54.818 54.840 0.002 0.000 0.840 58 L CB 0.083 42.148 42.059 0.010 0.000 1.002 58 L HN 0.046 nan 8.230 nan 0.000 0.468 59 R N 1.137 121.611 120.500 -0.043 0.000 2.507 59 R HA 0.504 4.879 4.340 0.059 0.000 0.298 59 R C -0.616 175.616 176.300 -0.113 0.000 1.087 59 R CA -0.394 55.645 56.100 -0.103 0.000 0.917 59 R CB 1.377 31.564 30.300 -0.189 0.000 1.173 59 R HN 0.024 nan 8.270 nan 0.000 0.472 60 A N 3.446 126.217 122.820 -0.082 0.000 2.555 60 A HA -0.000 4.355 4.320 0.059 0.000 0.233 60 A C 0.126 177.650 177.584 -0.100 0.000 1.060 60 A CA 0.936 52.934 52.037 -0.065 0.000 0.759 60 A CB -0.159 18.813 19.000 -0.047 0.000 0.995 60 A HN 1.007 nan 8.150 nan 0.000 0.506 61 D N 1.128 121.490 120.400 -0.064 0.000 2.706 61 D HA -0.198 4.477 4.640 0.059 0.000 0.230 61 D C 0.505 176.722 176.300 -0.139 0.000 1.184 61 D CA 1.338 55.297 54.000 -0.069 0.000 0.628 61 D CB -1.964 38.801 40.800 -0.058 0.000 1.019 61 D HN 0.280 nan 8.370 nan 0.000 0.415 62 S N -1.171 114.395 115.700 -0.225 0.000 2.425 62 S HA 0.188 4.693 4.470 0.059 0.000 0.225 62 S C 0.355 174.644 174.600 -0.518 0.000 1.024 62 S CA 0.351 58.200 58.200 -0.586 0.000 0.951 62 S CB 0.039 62.714 63.200 -0.875 0.000 0.796 62 S HN 0.443 nan 8.310 nan 0.000 0.498 63 F N 0.805 120.861 119.950 0.176 0.000 2.588 63 F HA 0.513 5.076 4.527 0.059 0.000 0.310 63 F C -0.345 175.483 175.800 0.046 0.000 1.082 63 F CA -1.002 57.179 58.000 0.301 0.000 0.929 63 F CB 1.591 40.931 39.000 0.566 0.000 1.254 63 F HN -0.206 nan 8.300 nan 0.000 0.455 64 Q N 3.039 122.942 119.800 0.171 0.000 2.321 64 Q HA 0.675 5.051 4.340 0.059 0.000 0.270 64 Q C -1.619 174.307 176.000 -0.124 0.000 1.032 64 Q CA -0.770 54.884 55.803 -0.248 0.000 0.784 64 Q CB 2.766 31.437 28.738 -0.112 0.000 1.264 64 Q HN 0.556 nan 8.270 nan 0.000 0.448 65 F N -1.532 118.514 119.950 0.159 0.000 2.613 65 F HA 0.848 5.410 4.527 0.059 0.000 0.314 65 F C -0.546 175.355 175.800 0.169 0.000 1.075 65 F CA -1.029 57.082 58.000 0.184 0.000 0.945 65 F CB 1.827 41.016 39.000 0.314 0.000 1.310 65 F HN 0.169 nan 8.300 nan 0.000 0.467 66 T N 1.731 116.517 114.554 0.388 0.000 3.032 66 T HA 0.439 4.825 4.350 0.059 0.000 0.312 66 T C -3.199 171.671 174.700 0.283 0.000 1.078 66 T CA -1.242 61.016 62.100 0.262 0.000 1.028 66 T CB 2.395 71.330 68.868 0.110 0.000 1.091 66 T HN 0.438 nan 8.240 nan 0.000 0.457 67 P HA 0.463 nan 4.420 nan 0.000 0.281 67 P C -1.019 176.273 177.300 -0.013 0.000 1.252 67 P CA -0.460 62.698 63.100 0.095 0.000 0.778 67 P CB 0.913 32.638 31.700 0.043 0.000 0.895 68 L N 1.767 122.939 121.223 -0.085 0.000 2.354 68 L HA 0.581 4.956 4.340 0.059 0.000 0.269 68 L C 0.475 177.241 176.870 -0.173 0.000 1.005 68 L CA -0.726 54.052 54.840 -0.104 0.000 0.819 68 L CB 2.215 44.224 42.059 -0.084 0.000 1.311 68 L HN 0.356 nan 8.230 nan 0.000 0.423 69 S N 1.110 116.725 115.700 -0.141 0.000 2.521 69 S HA 0.523 5.028 4.470 0.059 0.000 0.295 69 S C 0.720 175.242 174.600 -0.129 0.000 1.098 69 S CA -0.713 57.394 58.200 -0.154 0.000 0.999 69 S CB 1.407 64.538 63.200 -0.115 0.000 1.034 69 S HN 0.630 nan 8.310 nan 0.000 0.483 70 L N 2.352 123.483 121.223 -0.154 0.000 2.072 70 L HA 0.112 4.488 4.340 0.059 0.000 0.205 70 L C 0.288 177.127 176.870 -0.052 0.000 1.079 70 L CA 1.168 55.942 54.840 -0.111 0.000 0.752 70 L CB -0.365 41.610 42.059 -0.141 0.000 0.906 70 L HN 0.810 nan 8.230 nan 0.000 0.436 71 D N -1.068 119.309 120.400 -0.039 0.000 2.386 71 D HA 0.542 5.217 4.640 0.059 0.000 0.247 71 D C -0.157 176.131 176.300 -0.020 0.000 1.336 71 D CA -0.135 53.856 54.000 -0.014 0.000 0.976 71 D CB 1.507 42.315 40.800 0.014 0.000 1.257 71 D HN 0.197 nan 8.370 nan 0.000 0.570 72 G N 2.124 110.910 108.800 -0.024 0.000 2.408 72 G HA2 0.140 4.135 3.960 0.059 0.000 0.682 72 G HA3 0.140 4.135 3.960 0.059 0.000 0.682 72 G C -0.520 174.362 174.900 -0.029 0.000 1.303 72 G CA -0.174 44.913 45.100 -0.022 0.000 0.966 72 G HN 0.677 nan 8.290 nan 0.000 0.560 73 D N -0.808 119.579 120.400 -0.021 0.000 2.479 73 D HA 0.212 4.887 4.640 0.059 0.000 0.218 73 D C 0.679 176.968 176.300 -0.018 0.000 1.177 73 D CA 0.090 54.077 54.000 -0.021 0.000 0.830 73 D CB 0.331 41.124 40.800 -0.012 0.000 1.014 73 D HN 0.611 nan 8.370 nan 0.000 0.503 74 R N -0.172 120.316 120.500 -0.019 0.000 2.584 74 R HA 0.604 4.979 4.340 0.059 0.000 0.276 74 R C -1.567 174.726 176.300 -0.011 0.000 1.046 74 R CA -0.838 55.257 56.100 -0.008 0.000 0.906 74 R CB 2.858 33.160 30.300 0.003 0.000 1.215 74 R HN -0.140 nan 8.270 nan 0.000 0.449 75 V N 3.348 123.267 119.914 0.010 0.000 2.638 75 V HA 0.364 4.519 4.120 0.059 0.000 0.306 75 V C -0.706 175.471 176.094 0.137 0.000 1.052 75 V CA -0.965 61.358 62.300 0.039 0.000 0.885 75 V CB 2.080 33.888 31.823 -0.024 0.000 0.999 75 V HN 0.537 nan 8.190 nan 0.000 0.424 76 L N 4.689 125.957 121.223 0.076 0.000 2.305 76 L HA 0.664 5.039 4.340 0.059 0.000 0.281 76 L C 0.622 177.466 176.870 -0.044 0.000 1.085 76 L CA 0.812 55.668 54.840 0.028 0.000 0.813 76 L CB 1.530 43.579 42.059 -0.017 0.000 1.157 76 L HN 0.923 nan 8.230 nan 0.000 0.436 77 S N 1.901 117.438 115.700 -0.272 0.000 2.745 77 S HA 0.339 4.845 4.470 0.059 0.000 0.292 77 S C 0.589 174.930 174.600 -0.431 0.000 1.133 77 S CA -0.090 57.580 58.200 -0.883 0.000 0.998 77 S CB 1.038 63.554 63.200 -1.138 0.000 1.087 77 S HN 0.731 nan 8.310 nan 0.000 0.551 78 D N -0.155 119.945 120.400 -0.500 0.000 2.378 78 D HA -0.061 4.614 4.640 0.059 0.000 0.227 78 D C 1.149 177.302 176.300 -0.245 0.000 1.012 78 D CA 0.525 54.336 54.000 -0.316 0.000 0.905 78 D CB -0.397 40.173 40.800 -0.383 0.000 0.895 78 D HN 0.515 nan 8.370 nan 0.000 0.532 79 L N -0.788 120.291 121.223 -0.240 0.000 2.640 79 L HA 0.325 4.700 4.340 0.059 0.000 0.230 79 L C 1.683 178.486 176.870 -0.112 0.000 1.123 79 L CA 0.306 55.052 54.840 -0.157 0.000 0.900 79 L CB 0.205 42.180 42.059 -0.139 0.000 1.146 79 L HN 0.256 nan 8.230 nan 0.000 0.484 80 G N 0.137 108.873 108.800 -0.107 0.000 2.225 80 G HA2 -0.260 3.735 3.960 0.059 0.000 0.254 80 G HA3 -0.260 3.735 3.960 0.059 0.000 0.254 80 G C 0.024 174.896 174.900 -0.045 0.000 0.988 80 G CA -0.176 44.888 45.100 -0.060 0.000 0.625 80 G HN 0.108 nan 8.290 nan 0.000 0.527 81 L N 1.232 122.418 121.223 -0.061 0.000 2.375 81 L HA 0.601 4.976 4.340 0.059 0.000 0.271 81 L C 0.580 177.448 176.870 -0.004 0.000 1.107 81 L CA -0.502 54.322 54.840 -0.027 0.000 0.806 81 L CB 1.174 43.222 42.059 -0.018 0.000 1.146 81 L HN 0.287 nan 8.230 nan 0.000 0.447 82 E N 2.129 122.345 120.200 0.028 0.000 2.179 82 E HA 0.549 4.934 4.350 0.059 0.000 0.275 82 E C -1.261 175.388 176.600 0.082 0.000 0.945 82 E CA -0.853 55.581 56.400 0.058 0.000 0.792 82 E CB 2.004 31.725 29.700 0.035 0.000 1.125 82 E HN 0.198 nan 8.360 nan 0.000 0.397 83 L N 2.084 123.377 121.223 0.118 0.000 2.334 83 L HA 0.302 4.678 4.340 0.059 0.000 0.276 83 L C -0.458 176.438 176.870 0.044 0.000 1.014 83 L CA -0.803 54.098 54.840 0.100 0.000 0.815 83 L CB 1.783 43.925 42.059 0.138 0.000 1.268 83 L HN 0.309 nan 8.230 nan 0.000 0.428 84 V N 2.297 122.234 119.914 0.039 0.000 2.614 84 V HA 0.734 4.889 4.120 0.059 0.000 0.291 84 V C 0.365 176.461 176.094 0.004 0.000 1.049 84 V CA -0.157 62.154 62.300 0.019 0.000 1.038 84 V CB 0.902 32.739 31.823 0.024 0.000 0.980 84 V HN 0.913 nan 8.190 nan 0.000 0.481 85 A N 3.459 126.268 122.820 -0.018 0.000 2.556 85 A HA 0.767 5.122 4.320 0.059 0.000 0.294 85 A C -0.296 177.270 177.584 -0.029 0.000 1.091 85 A CA -0.621 51.395 52.037 -0.036 0.000 0.704 85 A CB 1.672 20.613 19.000 -0.098 0.000 1.300 85 A HN 0.640 nan 8.150 nan 0.000 0.406 86 T N 1.246 115.785 114.554 -0.024 0.000 2.897 86 T HA 0.362 4.748 4.350 0.059 0.000 0.294 86 T C 0.197 174.873 174.700 -0.040 0.000 1.004 86 T CA 0.079 62.164 62.100 -0.023 0.000 1.106 86 T CB 0.784 69.643 68.868 -0.014 0.000 0.949 86 T HN 0.672 nan 8.240 nan 0.000 0.520 87 E N 2.638 122.816 120.200 -0.036 0.000 2.324 87 E HA 0.182 4.567 4.350 0.059 0.000 0.271 87 E C -0.179 176.393 176.600 -0.046 0.000 1.028 87 E CA -0.434 55.941 56.400 -0.043 0.000 0.890 87 E CB 0.395 30.076 29.700 -0.032 0.000 1.004 87 E HN 0.501 nan 8.360 nan 0.000 0.431 88 L N 4.232 125.419 121.223 -0.059 0.000 2.525 88 L HA 0.038 4.413 4.340 0.059 0.000 0.278 88 L C -0.367 176.473 176.870 -0.050 0.000 1.218 88 L CA 0.471 55.274 54.840 -0.062 0.000 0.878 88 L CB 0.668 42.679 42.059 -0.080 0.000 1.127 88 L HN 0.494 nan 8.230 nan 0.000 0.492 89 S N 3.477 119.147 115.700 -0.050 0.000 2.552 89 S HA 0.537 5.042 4.470 0.059 0.000 0.314 89 S C 0.870 175.438 174.600 -0.053 0.000 1.099 89 S CA -0.211 57.962 58.200 -0.044 0.000 1.070 89 S CB 1.674 64.850 63.200 -0.039 0.000 0.998 89 S HN 0.866 nan 8.310 nan 0.000 0.474 90 A N 5.031 127.822 122.820 -0.049 0.000 1.958 90 A HA -0.018 4.337 4.320 0.059 0.000 0.221 90 A C 2.270 179.813 177.584 -0.069 0.000 1.178 90 A CA 2.279 54.282 52.037 -0.056 0.000 0.642 90 A CB -1.244 17.731 19.000 -0.042 0.000 0.816 90 A HN 1.235 nan 8.150 nan 0.000 0.453 91 A N -0.264 122.521 122.820 -0.058 0.000 1.855 91 A HA 0.277 4.632 4.320 0.059 0.000 0.215 91 A C 2.290 179.828 177.584 -0.075 0.000 1.191 91 A CA 1.641 53.640 52.037 -0.063 0.000 0.613 91 A CB -1.062 17.913 19.000 -0.043 0.000 0.829 91 A HN 1.251 nan 8.150 nan 0.000 0.442 92 A N -0.717 122.065 122.820 -0.063 0.000 2.253 92 A HA 0.279 4.634 4.320 0.059 0.000 0.203 92 A C 1.518 179.054 177.584 -0.081 0.000 1.272 92 A CA 0.636 52.635 52.037 -0.063 0.000 0.847 92 A CB -0.687 18.284 19.000 -0.048 0.000 0.772 92 A HN 0.487 nan 8.150 nan 0.000 0.494 93 L N -1.998 119.160 121.223 -0.109 0.000 2.556 93 L HA 0.089 4.464 4.340 0.059 0.000 0.226 93 L C 2.190 178.949 176.870 -0.186 0.000 1.089 93 L CA 0.382 55.143 54.840 -0.131 0.000 0.864 93 L CB -0.205 41.774 42.059 -0.133 0.000 1.067 93 L HN 0.395 nan 8.230 nan 0.000 0.477 94 K N 0.838 121.112 120.400 -0.210 0.000 2.160 94 K HA -0.177 4.178 4.320 0.059 0.000 0.206 94 K C 1.163 177.688 176.600 -0.124 0.000 1.047 94 K CA 1.242 57.361 56.287 -0.280 0.000 0.930 94 K CB 0.273 32.673 32.500 -0.166 0.000 0.720 94 K HN 0.150 nan 8.250 nan 0.000 0.450 95 E N 0.537 120.690 120.200 -0.077 0.000 2.403 95 E HA 0.029 4.414 4.350 0.059 0.000 0.188 95 E C -0.530 176.035 176.600 -0.058 0.000 1.056 95 E CA 0.030 56.407 56.400 -0.039 0.000 0.892 95 E CB 0.077 29.755 29.700 -0.036 0.000 1.049 95 E HN 0.119 nan 8.360 nan 0.000 0.465 96 L N 1.144 122.319 121.223 -0.080 0.000 2.334 96 L HA 0.150 4.525 4.340 0.059 0.000 0.277 96 L C 1.256 178.054 176.870 -0.120 0.000 1.075 96 L CA 0.245 55.019 54.840 -0.111 0.000 0.804 96 L CB 1.123 43.112 42.059 -0.116 0.000 1.174 96 L HN -0.169 nan 8.230 nan 0.000 0.438 97 D N 1.401 121.650 120.400 -0.251 0.000 2.338 97 D HA 0.161 4.837 4.640 0.059 0.000 0.208 97 D C -0.291 175.882 176.300 -0.211 0.000 0.997 97 D CA 0.637 54.444 54.000 -0.322 0.000 0.880 97 D CB 0.942 41.211 40.800 -0.886 0.000 0.980 97 D HN 0.189 nan 8.370 nan 0.000 0.509 98 L N 0.975 122.067 121.223 -0.218 0.000 2.543 98 L HA 0.369 4.744 4.340 0.059 0.000 0.265 98 L C -2.139 174.639 176.870 -0.153 0.000 0.945 98 L CA -0.795 53.987 54.840 -0.098 0.000 0.869 98 L CB 2.129 44.211 42.059 0.037 0.000 1.294 98 L HN -0.267 nan 8.230 nan 0.000 0.405 99 L N 6.166 127.315 121.223 -0.123 0.000 2.298 99 L HA 0.762 5.138 4.340 0.059 0.000 0.284 99 L C -1.188 175.602 176.870 -0.134 0.000 1.013 99 L CA -0.304 54.447 54.840 -0.148 0.000 0.824 99 L CB 1.731 43.728 42.059 -0.104 0.000 1.221 99 L HN 0.424 nan 8.230 nan 0.000 0.418 100 V N 5.718 125.515 119.914 -0.194 0.000 2.417 100 V HA 0.464 4.620 4.120 0.059 0.000 0.291 100 V C -0.196 175.896 176.094 -0.003 0.000 1.024 100 V CA -0.850 61.400 62.300 -0.084 0.000 0.861 100 V CB 1.715 33.475 31.823 -0.104 0.000 0.985 100 V HN 0.455 nan 8.190 nan 0.000 0.436 101 V N 3.753 123.687 119.914 0.034 0.000 2.385 101 V HA 0.234 4.389 4.120 0.059 0.000 0.269 101 V C 0.064 176.214 176.094 0.092 0.000 1.043 101 V CA -0.305 61.996 62.300 0.002 0.000 0.906 101 V CB 1.024 32.847 31.823 0.001 0.000 0.995 101 V HN 1.012 nan 8.190 nan 0.000 0.467 102 C N 5.196 124.514 119.300 0.029 0.000 2.255 102 C HA 0.812 5.307 4.460 0.059 0.000 0.326 102 C C 1.105 176.161 174.990 0.110 0.000 1.258 102 C CA -0.462 58.618 59.018 0.103 0.000 1.676 102 C CB -0.155 27.579 27.740 -0.010 0.000 2.314 102 C HN 1.051 nan 8.230 nan 0.000 0.509 103 G N 1.717 110.674 108.800 0.261 0.000 3.107 103 G HA2 0.906 4.901 3.960 0.059 0.000 0.232 103 G HA3 0.906 4.901 3.960 0.059 0.000 0.232 103 G C -0.426 174.575 174.900 0.169 0.000 1.339 103 G CA -0.204 45.066 45.100 0.284 0.000 1.033 103 G HN 1.108 nan 8.290 nan 0.000 0.567 104 G N -2.260 106.532 108.800 -0.013 0.000 2.559 104 G HA2 0.495 4.490 3.960 0.059 0.000 0.291 104 G HA3 0.495 4.490 3.960 0.059 0.000 0.291 104 G C 0.285 174.839 174.900 -0.575 0.000 1.424 104 G CA 0.041 44.729 45.100 -0.686 0.000 0.786 104 G HN 0.988 nan 8.290 nan 0.000 0.485 105 L N -0.101 120.603 121.223 -0.865 0.000 1.990 105 L HA 0.045 4.420 4.340 0.059 0.000 0.213 105 L C 2.363 179.157 176.870 -0.127 0.000 1.072 105 L CA 1.988 56.686 54.840 -0.236 0.000 0.755 105 L CB -0.167 41.756 42.059 -0.227 0.000 0.889 105 L HN 0.460 nan 8.230 nan 0.000 0.432 106 R N -0.515 119.881 120.500 -0.173 0.000 2.310 106 R HA 0.172 4.547 4.340 0.059 0.000 0.202 106 R C 0.185 176.520 176.300 0.059 0.000 0.933 106 R CA 0.147 56.180 56.100 -0.111 0.000 1.054 106 R CB -1.109 29.018 30.300 -0.288 0.000 0.985 106 R HN 0.342 nan 8.270 nan 0.000 0.489 107 T N 5.102 119.711 114.554 0.092 0.000 2.829 107 T HA 0.062 4.447 4.350 0.059 0.000 0.293 107 T C -2.160 172.653 174.700 0.188 0.000 0.970 107 T CA -0.593 61.632 62.100 0.209 0.000 1.168 107 T CB 0.811 69.828 68.868 0.248 0.000 0.911 107 T HN 0.136 nan 8.240 nan 0.000 0.535 108 P HA 0.116 nan 4.420 nan 0.000 0.268 108 P C -0.358 177.005 177.300 0.106 0.000 1.204 108 P CA -0.251 62.884 63.100 0.058 0.000 0.768 108 P CB 0.593 32.274 31.700 -0.031 0.000 0.842 109 L N 3.833 125.013 121.223 -0.073 0.000 2.480 109 L HA 0.164 4.539 4.340 0.059 0.000 0.243 109 L C 1.441 178.361 176.870 0.083 0.000 1.315 109 L CA 0.005 54.722 54.840 -0.203 0.000 1.231 109 L CB -0.883 40.626 42.059 -0.916 0.000 1.444 109 L HN 0.508 nan 8.230 nan 0.000 0.409 110 K N -0.864 119.652 120.400 0.194 0.000 3.794 110 K HA 0.347 4.702 4.320 0.059 0.000 0.302 110 K C -0.460 176.319 176.600 0.298 0.000 0.990 110 K CA -0.758 55.583 56.287 0.089 0.000 1.564 110 K CB 0.250 32.606 32.500 -0.240 0.000 3.353 110 K HN -0.120 nan 8.250 nan 0.000 1.009 111 Y N 2.105 122.534 120.300 0.214 0.000 3.078 111 Y HA -0.114 4.471 4.550 0.059 0.000 0.202 111 Y C -1.868 174.128 175.900 0.160 0.000 1.322 111 Y CA 0.157 58.338 58.100 0.135 0.000 1.118 111 Y CB -2.282 36.202 38.460 0.040 0.000 1.343 111 Y HN 0.476 nan 8.280 nan 0.000 0.499 112 P HA -0.260 nan 4.420 nan 0.000 0.218 112 P C 1.219 178.600 177.300 0.136 0.000 1.146 112 P CA 2.222 65.425 63.100 0.172 0.000 0.813 112 P CB 0.167 31.934 31.700 0.111 0.000 0.778 113 E N 0.546 120.822 120.200 0.126 0.000 2.204 113 E HA -0.149 4.237 4.350 0.059 0.000 0.195 113 E C 2.103 178.743 176.600 0.067 0.000 0.990 113 E CA 0.714 57.162 56.400 0.080 0.000 0.821 113 E CB -1.176 28.563 29.700 0.065 0.000 0.750 113 E HN 0.260 nan 8.360 nan 0.000 0.477 114 L N 1.239 122.519 121.223 0.095 0.000 2.265 114 L HA -0.175 4.200 4.340 0.059 0.000 0.215 114 L C 1.800 178.710 176.870 0.066 0.000 1.117 114 L CA 1.081 55.958 54.840 0.061 0.000 0.782 114 L CB -0.480 41.625 42.059 0.077 0.000 0.914 114 L HN 0.092 nan 8.230 nan 0.000 0.441 115 D N 0.559 121.006 120.400 0.079 0.000 2.087 115 D HA -0.181 4.494 4.640 0.059 0.000 0.192 115 D C 2.245 178.560 176.300 0.026 0.000 0.993 115 D CA 1.480 55.508 54.000 0.047 0.000 0.828 115 D CB -0.143 40.681 40.800 0.039 0.000 0.968 115 D HN 0.425 nan 8.370 nan 0.000 0.448 116 R N 0.254 120.768 120.500 0.024 0.000 2.153 116 R HA 0.060 4.435 4.340 0.059 0.000 0.218 116 R C 2.297 178.602 176.300 0.008 0.000 1.072 116 R CA 0.344 56.453 56.100 0.015 0.000 0.990 116 R CB -0.615 29.694 30.300 0.014 0.000 0.889 116 R HN 0.133 nan 8.270 nan 0.000 0.452 117 L N 1.575 122.801 121.223 0.005 0.000 2.017 117 L HA -0.075 4.300 4.340 0.059 0.000 0.208 117 L C 2.032 178.893 176.870 -0.014 0.000 1.073 117 L CA 1.630 56.464 54.840 -0.011 0.000 0.745 117 L CB -0.224 41.823 42.059 -0.020 0.000 0.894 117 L HN 0.150 nan 8.230 nan 0.000 0.432 118 L N -0.617 120.603 121.223 -0.005 0.000 2.179 118 L HA -0.122 4.253 4.340 0.059 0.000 0.208 118 L C 2.433 179.303 176.870 0.000 0.000 1.096 118 L CA 0.912 55.748 54.840 -0.006 0.000 0.779 118 L CB -0.789 41.273 42.059 0.005 0.000 0.922 118 L HN 0.405 nan 8.230 nan 0.000 0.443 119 N N 0.332 119.036 118.700 0.006 0.000 2.084 119 N HA -0.206 4.570 4.740 0.059 0.000 0.190 119 N C 1.342 176.863 175.510 0.020 0.000 1.030 119 N CA 1.651 54.708 53.050 0.012 0.000 0.849 119 N CB 0.019 38.513 38.487 0.012 0.000 1.012 119 N HN 0.307 nan 8.380 nan 0.000 0.423 120 D N 0.239 120.648 120.400 0.016 0.000 2.144 120 D HA -0.073 4.602 4.640 0.059 0.000 0.200 120 D C 2.052 178.376 176.300 0.040 0.000 0.978 120 D CA 0.537 54.552 54.000 0.025 0.000 0.833 120 D CB -0.468 40.337 40.800 0.009 0.000 0.961 120 D HN 0.315 nan 8.370 nan 0.000 0.470 121 C N 1.029 120.338 119.300 0.015 0.000 2.435 121 C HA 0.026 4.521 4.460 0.059 0.000 0.279 121 C C 2.878 177.904 174.990 0.060 0.000 1.321 121 C CA 0.661 59.691 59.018 0.020 0.000 1.752 121 C CB -0.855 26.873 27.740 -0.021 0.000 1.959 121 C HN 0.357 nan 8.230 nan 0.000 0.500 122 A N 0.285 123.128 122.820 0.038 0.000 1.929 122 A HA 0.176 4.531 4.320 0.059 0.000 0.216 122 A C 2.322 179.939 177.584 0.056 0.000 1.176 122 A CA 1.744 53.804 52.037 0.038 0.000 0.628 122 A CB -0.672 18.340 19.000 0.021 0.000 0.816 122 A HN 0.533 nan 8.150 nan 0.000 0.444 123 A N -1.004 121.853 122.820 0.061 0.000 1.898 123 A HA -0.134 4.221 4.320 0.059 0.000 0.216 123 A C 1.959 179.583 177.584 0.067 0.000 1.181 123 A CA 1.847 53.918 52.037 0.057 0.000 0.620 123 A CB -0.854 18.177 19.000 0.052 0.000 0.819 123 A HN 0.715 nan 8.150 nan 0.000 0.442 124 H N -0.738 118.333 119.070 0.000 0.000 2.489 124 H HA 0.263 4.854 4.556 0.058 0.000 0.293 124 H C 1.029 176.357 175.328 0.001 0.000 1.066 124 H CA 1.113 57.160 56.048 -0.003 0.000 1.305 124 H CB -0.167 29.589 29.762 -0.011 0.000 1.386 124 H HN 0.809 nan 8.280 nan 0.000 0.551 128 L N 0.607 121.816 121.223 -0.024 0.000 2.371 128 L HA 0.894 5.269 4.340 0.059 0.000 0.262 128 L C 0.544 177.400 176.870 -0.024 0.000 1.006 128 L CA -0.577 54.241 54.840 -0.036 0.000 0.818 128 L CB 2.605 44.631 42.059 -0.054 0.000 1.354 128 L HN 1.154 nan 8.230 nan 0.000 0.415 129 G N -0.242 108.556 108.800 -0.004 0.000 2.708 129 G HA2 0.780 4.775 3.960 0.059 0.000 0.289 129 G HA3 0.780 4.775 3.960 0.059 0.000 0.289 129 G C -1.496 173.454 174.900 0.083 0.000 1.416 129 G CA -0.557 44.567 45.100 0.039 0.000 0.829 129 G HN 0.822 nan 8.290 nan 0.000 0.480 130 G N -0.786 108.094 108.800 0.134 0.000 2.766 130 G HA2 0.574 4.570 3.960 0.059 0.000 0.297 130 G HA3 0.574 4.570 3.960 0.059 0.000 0.297 130 G C -1.254 173.786 174.900 0.233 0.000 1.431 130 G CA -0.619 44.598 45.100 0.195 0.000 1.042 130 G HN 0.597 nan 8.290 nan 0.000 0.542 131 L N 2.619 124.012 121.223 0.285 0.000 2.334 131 L HA 0.513 4.888 4.340 0.059 0.000 0.276 131 L C 1.125 178.258 176.870 0.440 0.000 1.014 131 L CA -0.904 54.131 54.840 0.324 0.000 0.815 131 L CB 1.834 44.095 42.059 0.336 0.000 1.268 131 L HN 0.911 nan 8.230 nan 0.000 0.428 132 W N 2.698 124.114 121.300 0.194 0.000 1.772 132 W HA -0.394 4.298 4.660 0.053 0.000 0.288 132 W C 0.620 177.272 176.519 0.222 0.000 1.867 132 W CA 2.717 60.179 57.345 0.195 0.000 2.186 132 W CB -0.596 28.957 29.460 0.155 0.000 0.953 132 W HN 0.910 nan 8.180 nan 0.000 0.446 133 N N 0.247 119.279 118.700 0.554 0.000 2.241 133 N HA 0.360 5.135 4.740 0.059 0.000 0.238 133 N C 1.114 176.911 175.510 0.478 0.000 1.244 133 N CA 0.965 54.268 53.050 0.423 0.000 0.880 133 N CB -0.479 38.247 38.487 0.399 0.000 1.179 133 N HN 0.289 nan 8.380 nan 0.000 0.513 134 G N 0.456 109.547 108.800 0.485 0.000 2.462 134 G HA2 -0.214 3.781 3.960 0.059 0.000 0.220 134 G HA3 -0.214 3.781 3.960 0.059 0.000 0.220 134 G C 1.483 176.658 174.900 0.459 0.000 1.121 134 G CA 0.877 46.300 45.100 0.539 0.000 0.758 134 G HN 0.503 nan 8.290 nan 0.000 0.559 135 A N -0.109 122.902 122.820 0.319 0.000 2.019 135 A HA -0.046 4.310 4.320 0.059 0.000 0.219 135 A C 2.033 179.741 177.584 0.206 0.000 1.164 135 A CA 1.433 53.599 52.037 0.214 0.000 0.644 135 A CB -0.601 18.492 19.000 0.155 0.000 0.805 135 A HN 0.581 nan 8.150 nan 0.000 0.449 136 W N -0.019 121.314 121.300 0.055 0.000 2.338 136 W HA -0.212 4.447 4.660 -0.002 0.000 0.304 136 W C 1.567 178.011 176.519 -0.126 0.000 1.212 136 W CA 2.109 59.397 57.345 -0.095 0.000 1.264 136 W CB -0.413 28.897 29.460 -0.249 0.000 1.142 136 W HN 0.324 nan 8.180 nan 0.000 0.512 137 F N -0.242 119.863 119.950 0.257 0.000 2.146 137 F HA -0.163 4.411 4.527 0.077 0.000 0.298 137 F C 2.068 177.841 175.800 -0.045 0.000 1.096 137 F CA 1.002 59.059 58.000 0.096 0.000 1.275 137 F CB -1.293 37.841 39.000 0.224 0.000 1.008 137 F HN -0.219 nan 8.300 nan 0.000 0.480 138 L N 0.033 121.357 121.223 0.168 0.000 2.141 138 L HA -0.057 4.318 4.340 0.059 0.000 0.209 138 L C 2.667 179.512 176.870 -0.041 0.000 1.094 138 L CA 1.698 56.567 54.840 0.049 0.000 0.763 138 L CB -1.789 40.292 42.059 0.036 0.000 0.908 138 L HN 0.172 nan 8.230 nan 0.000 0.437 139 G N -1.057 107.683 108.800 -0.101 0.000 2.414 139 G HA2 -0.282 3.713 3.960 0.059 0.000 0.215 139 G HA3 -0.282 3.713 3.960 0.059 0.000 0.215 139 G C 1.842 176.595 174.900 -0.244 0.000 1.188 139 G CA 0.628 45.625 45.100 -0.172 0.000 0.783 139 G HN 0.296 nan 8.290 nan 0.000 0.537 140 R N 0.611 120.860 120.500 -0.417 0.000 2.120 140 R HA 0.031 4.407 4.340 0.059 0.000 0.234 140 R C 2.687 178.881 176.300 -0.177 0.000 1.123 140 R CA 1.300 57.163 56.100 -0.396 0.000 0.975 140 R CB -0.312 29.612 30.300 -0.627 0.000 0.866 140 R HN 0.299 nan 8.270 nan 0.000 0.446 141 A N -0.167 122.590 122.820 -0.105 0.000 2.119 141 A HA 0.097 4.452 4.320 0.059 0.000 0.217 141 A C 1.411 178.974 177.584 -0.034 0.000 1.153 141 A CA 1.027 53.042 52.037 -0.037 0.000 0.692 141 A CB -0.364 18.637 19.000 0.001 0.000 0.799 141 A HN 0.579 nan 8.150 nan 0.000 0.458 142 G N -1.357 107.413 108.800 -0.050 0.000 2.160 142 G HA2 -0.192 3.803 3.960 0.059 0.000 0.244 142 G HA3 -0.192 3.803 3.960 0.059 0.000 0.244 142 G C 0.739 175.639 174.900 0.001 0.000 1.022 142 G CA 0.824 45.910 45.100 -0.024 0.000 0.741 142 G HN 1.634 nan 8.290 nan 0.000 0.508 143 V N -2.681 117.224 119.914 -0.016 0.000 3.621 143 V HA 0.594 4.749 4.120 0.059 0.000 0.285 143 V C 1.528 177.579 176.094 -0.072 0.000 1.346 143 V CA 0.845 63.130 62.300 -0.026 0.000 1.104 143 V CB 0.160 31.950 31.823 -0.054 0.000 0.913 143 V HN 0.318 nan 8.190 nan 0.000 0.432 144 L N 0.332 121.548 121.223 -0.012 0.000 2.910 144 L HA 0.466 4.842 4.340 0.059 0.000 0.252 144 L C -0.218 176.781 176.870 0.215 0.000 1.195 144 L CA -0.244 54.616 54.840 0.034 0.000 1.003 144 L CB 0.216 42.273 42.059 -0.002 0.000 1.328 144 L HN 0.189 nan 8.230 nan 0.000 0.540 145 D N 1.556 122.080 120.400 0.206 0.000 2.363 145 D HA 0.067 4.743 4.640 0.059 0.000 0.263 145 D C 0.436 176.830 176.300 0.157 0.000 1.258 145 D CA 0.769 54.856 54.000 0.145 0.000 0.907 145 D CB 0.620 41.474 40.800 0.089 0.000 1.107 145 D HN 0.103 nan 8.370 nan 0.000 0.495 146 D N 1.384 121.830 120.400 0.077 0.000 2.809 146 D HA -0.235 4.440 4.640 0.059 0.000 0.234 146 D C -1.403 174.835 176.300 -0.104 0.000 1.111 146 D CA 0.774 54.756 54.000 -0.030 0.000 0.726 146 D CB -1.394 39.348 40.800 -0.096 0.000 1.089 146 D HN 0.351 nan 8.370 nan 0.000 0.436 147 Y N -1.204 119.094 120.300 -0.003 0.000 2.581 147 Y HA 0.671 5.255 4.550 0.057 0.000 0.345 147 Y C 1.124 177.022 175.900 -0.002 0.000 1.036 147 Y CA -0.226 57.874 58.100 -0.000 0.000 1.042 147 Y CB 2.103 40.567 38.460 0.007 0.000 1.289 147 Y HN 0.018 nan 8.280 nan 0.000 0.471 148 G N -0.063 108.857 108.800 0.201 0.000 2.462 148 G HA2 0.605 4.600 3.960 0.059 0.000 0.319 148 G HA3 0.605 4.600 3.960 0.059 0.000 0.319 148 G C -1.002 173.953 174.900 0.093 0.000 1.171 148 G CA -0.286 44.873 45.100 0.098 0.000 0.920 148 G HN 1.099 nan 8.290 nan 0.000 0.499 149 C N -1.855 117.476 119.300 0.051 0.000 3.275 149 C HA 0.831 5.326 4.460 0.059 0.000 0.340 149 C C -0.447 174.562 174.990 0.031 0.000 1.366 149 C CA -0.942 58.104 59.018 0.046 0.000 1.227 149 C CB 1.181 28.952 27.740 0.053 0.000 1.512 149 C HN 0.768 nan 8.230 nan 0.000 0.461 150 S N 0.766 116.493 115.700 0.044 0.000 2.482 150 S HA 0.878 5.383 4.470 0.059 0.000 0.303 150 S C -0.926 173.707 174.600 0.055 0.000 1.091 150 S CA -0.441 57.780 58.200 0.034 0.000 1.057 150 S CB 1.279 64.508 63.200 0.048 0.000 1.031 150 S HN 0.973 nan 8.310 nan 0.000 0.485 151 I N 1.506 122.092 120.570 0.027 0.000 2.918 151 I HA 0.372 4.578 4.170 0.059 0.000 0.301 151 I C -0.764 175.333 176.117 -0.033 0.000 1.312 151 I CA -0.816 60.513 61.300 0.047 0.000 1.007 151 I CB 1.862 39.922 38.000 0.100 0.000 1.281 151 I HN 0.778 nan 8.210 nan 0.000 0.440 152 H N 7.309 126.283 119.070 -0.160 0.000 2.972 152 H HA 0.167 4.756 4.556 0.055 0.000 0.343 152 H C -2.049 173.207 175.328 -0.119 0.000 1.054 152 H CA -0.039 55.837 56.048 -0.286 0.000 1.412 152 H CB 1.111 30.567 29.762 -0.511 0.000 1.385 152 H HN 0.287 nan 8.280 nan 0.000 0.600 153 P HA -0.190 nan 4.420 nan 0.000 0.216 153 P C 1.167 178.464 177.300 -0.006 0.000 1.150 153 P CA 1.569 64.534 63.100 -0.225 0.000 0.843 153 P CB 0.259 31.771 31.700 -0.312 0.000 0.787 154 E N -0.390 119.937 120.200 0.212 0.000 2.171 154 E HA -0.224 4.161 4.350 0.059 0.000 0.197 154 E C 1.369 178.034 176.600 0.109 0.000 0.997 154 E CA 1.511 58.040 56.400 0.216 0.000 0.810 154 E CB -0.467 29.422 29.700 0.316 0.000 0.738 154 E HN 0.173 nan 8.360 nan 0.000 0.467 155 Q N -1.292 118.578 119.800 0.116 0.000 2.219 155 Q HA 0.267 4.642 4.340 0.059 0.000 0.209 155 Q C 1.278 177.355 176.000 0.129 0.000 0.854 155 Q CA -0.097 55.744 55.803 0.063 0.000 0.960 155 Q CB 0.509 29.256 28.738 0.014 0.000 1.116 155 Q HN 0.106 nan 8.270 nan 0.000 0.500 156 R N 0.295 120.847 120.500 0.087 0.000 2.073 156 R HA -0.105 4.271 4.340 0.059 0.000 0.234 156 R C 1.743 178.093 176.300 0.083 0.000 1.134 156 R CA 1.482 57.627 56.100 0.074 0.000 0.952 156 R CB -0.082 30.231 30.300 0.022 0.000 0.850 156 R HN 0.309 nan 8.270 nan 0.000 0.433 157 A N 0.215 123.077 122.820 0.069 0.000 1.877 157 A HA -0.149 4.206 4.320 0.059 0.000 0.216 157 A C 2.208 179.852 177.584 0.100 0.000 1.186 157 A CA 2.007 54.083 52.037 0.066 0.000 0.620 157 A CB -0.592 18.436 19.000 0.048 0.000 0.822 157 A HN 0.437 nan 8.150 nan 0.000 0.443 158 S N -0.410 115.379 115.700 0.148 0.000 2.368 158 S HA -0.145 4.360 4.470 0.059 0.000 0.225 158 S C 1.846 176.612 174.600 0.276 0.000 1.030 158 S CA 1.399 59.748 58.200 0.248 0.000 0.999 158 S CB -0.469 62.940 63.200 0.348 0.000 0.844 158 S HN 0.500 nan 8.310 nan 0.000 0.459 159 L N 1.948 123.344 121.223 0.288 0.000 2.083 159 L HA -0.036 4.339 4.340 0.059 0.000 0.209 159 L C 2.074 178.966 176.870 0.037 0.000 1.083 159 L CA 1.703 56.620 54.840 0.128 0.000 0.752 159 L CB -0.959 41.199 42.059 0.164 0.000 0.899 159 L HN 0.138 nan 8.230 nan 0.000 0.433 160 S N -0.681 115.053 115.700 0.058 0.000 2.387 160 S HA -0.120 4.385 4.470 0.059 0.000 0.226 160 S C 1.772 176.386 174.600 0.023 0.000 1.026 160 S CA 1.150 59.368 58.200 0.031 0.000 0.972 160 S CB -0.201 63.019 63.200 0.033 0.000 0.814 160 S HN 0.540 nan 8.310 nan 0.000 0.477 161 E N 0.875 121.099 120.200 0.040 0.000 2.106 161 E HA -0.042 4.343 4.350 0.059 0.000 0.192 161 E C 2.203 178.811 176.600 0.013 0.000 0.984 161 E CA 0.781 57.202 56.400 0.034 0.000 0.806 161 E CB 0.015 29.749 29.700 0.056 0.000 0.750 161 E HN 0.341 nan 8.360 nan 0.000 0.458 162 R N -0.562 119.934 120.500 -0.006 0.000 2.210 162 R HA 0.148 4.523 4.340 0.059 0.000 0.203 162 R C 0.689 176.938 176.300 -0.085 0.000 1.010 162 R CA 0.279 56.340 56.100 -0.064 0.000 1.008 162 R CB 0.556 30.764 30.300 -0.154 0.000 0.923 162 R HN -0.164 nan 8.270 nan 0.000 0.469 163 S N 0.358 116.018 115.700 -0.066 0.000 2.204 163 S HA 0.279 4.784 4.470 0.059 0.000 0.147 163 S C -2.223 172.365 174.600 -0.019 0.000 1.711 163 S CA -1.433 56.735 58.200 -0.054 0.000 1.274 163 S CB 0.835 63.988 63.200 -0.078 0.000 1.257 163 S HN -0.111 nan 8.310 nan 0.000 0.404 164 P HA -0.134 nan 4.420 nan 0.000 0.217 164 P C 1.012 178.314 177.300 0.003 0.000 1.148 164 P CA 1.168 64.267 63.100 -0.001 0.000 0.828 164 P CB 0.141 31.840 31.700 -0.002 0.000 0.783 165 Q N -1.673 118.130 119.800 0.005 0.000 2.444 165 Q HA 0.044 4.419 4.340 0.059 0.000 0.206 165 Q C -0.037 175.980 176.000 0.028 0.000 0.948 165 Q CA 0.584 56.395 55.803 0.013 0.000 0.946 165 Q CB -0.200 28.547 28.738 0.016 0.000 1.027 165 Q HN 0.220 nan 8.270 nan 0.000 0.513 166 T N 1.301 115.872 114.554 0.027 0.000 2.767 166 T HA 0.364 4.749 4.350 0.059 0.000 0.284 166 T C -0.212 174.509 174.700 0.034 0.000 0.973 166 T CA -0.523 61.603 62.100 0.044 0.000 0.996 166 T CB 1.026 69.914 68.868 0.033 0.000 0.927 166 T HN 0.092 nan 8.240 nan 0.000 0.456 167 R N 2.280 122.805 120.500 0.040 0.000 2.404 167 R HA 0.467 4.842 4.340 0.059 0.000 0.291 167 R C -0.269 176.045 176.300 0.024 0.000 1.025 167 R CA -0.856 55.259 56.100 0.025 0.000 0.991 167 R CB 0.785 31.096 30.300 0.018 0.000 1.053 167 R HN 0.436 nan 8.270 nan 0.000 0.479 168 I N 2.753 123.331 120.570 0.013 0.000 2.304 168 I HA 0.124 4.329 4.170 0.059 0.000 0.291 168 I C 0.332 176.444 176.117 -0.008 0.000 1.018 168 I CA -0.303 61.002 61.300 0.008 0.000 1.260 168 I CB 1.099 39.102 38.000 0.006 0.000 1.390 168 I HN 0.569 nan 8.210 nan 0.000 0.475 169 T N 8.711 123.255 114.554 -0.016 0.000 2.851 169 T HA 0.197 4.582 4.350 0.059 0.000 0.298 169 T C -1.838 172.833 174.700 -0.048 0.000 0.977 169 T CA -0.749 61.327 62.100 -0.039 0.000 1.126 169 T CB 0.527 69.357 68.868 -0.062 0.000 0.916 169 T HN 0.425 nan 8.240 nan 0.000 0.529 170 P HA 0.456 nan 4.420 nan 0.000 0.220 170 P C -0.939 176.325 177.300 -0.060 0.000 1.778 170 P CA -0.162 62.908 63.100 -0.050 0.000 0.912 170 P CB -0.292 31.383 31.700 -0.041 0.000 1.861 171 A N 0.265 123.043 122.820 -0.071 0.000 2.612 171 A HA 0.464 4.819 4.320 0.059 0.000 0.293 171 A C 1.090 178.653 177.584 -0.034 0.000 1.075 171 A CA -0.144 51.850 52.037 -0.072 0.000 0.680 171 A CB 0.641 19.545 19.000 -0.161 0.000 1.279 171 A HN 0.041 nan 8.150 nan 0.000 0.411 172 S N -0.216 115.519 115.700 0.057 0.000 2.474 172 S HA 0.175 4.681 4.470 0.059 0.000 0.235 172 S C 0.437 175.192 174.600 0.258 0.000 0.997 172 S CA 1.411 59.691 58.200 0.133 0.000 0.949 172 S CB -0.850 62.445 63.200 0.159 0.000 0.766 172 S HN 1.564 nan 8.310 nan 0.000 0.517 173 F N -1.403 118.549 119.950 0.002 0.000 2.643 173 F HA 0.842 5.404 4.527 0.058 0.000 0.314 173 F C -0.967 174.847 175.800 0.023 0.000 1.096 173 F CA -1.102 56.910 58.000 0.019 0.000 0.953 173 F CB 1.561 40.576 39.000 0.025 0.000 1.345 173 F HN -0.251 nan 8.300 nan 0.000 0.468 174 T N 2.540 117.129 114.554 0.058 0.000 3.071 174 T HA 0.487 4.872 4.350 0.059 0.000 0.311 174 T C -1.144 173.596 174.700 0.067 0.000 1.042 174 T CA -0.533 61.540 62.100 -0.045 0.000 1.028 174 T CB 1.535 70.397 68.868 -0.009 0.000 1.068 174 T HN 0.655 nan 8.240 nan 0.000 0.451 175 L N 3.341 124.589 121.223 0.043 0.000 2.408 175 L HA 0.477 4.852 4.340 0.059 0.000 0.257 175 L C -0.483 176.429 176.870 0.069 0.000 1.053 175 L CA -0.664 54.228 54.840 0.088 0.000 0.922 175 L CB 0.681 42.810 42.059 0.116 0.000 1.261 175 L HN 0.509 nan 8.230 nan 0.000 0.458 176 D N 3.353 123.811 120.400 0.097 0.000 2.462 176 D HA 0.423 5.099 4.640 0.059 0.000 0.249 176 D C 0.748 177.173 176.300 0.208 0.000 1.117 176 D CA -0.202 53.883 54.000 0.142 0.000 0.900 176 D CB 0.594 41.510 40.800 0.194 0.000 1.039 176 D HN 0.415 nan 8.370 nan 0.000 0.516 177 R N 1.660 122.249 120.500 0.149 0.000 3.993 177 R HA -0.248 4.127 4.340 0.059 0.000 0.314 177 R C -0.032 176.354 176.300 0.143 0.000 0.247 177 R CA 2.104 58.300 56.100 0.159 0.000 1.056 177 R CB -1.221 29.223 30.300 0.241 0.000 0.989 177 R HN 0.563 nan 8.270 nan 0.000 0.564 178 D N 1.581 122.084 120.400 0.171 0.000 2.615 178 D HA 0.129 4.805 4.640 0.059 0.000 0.236 178 D C -0.465 175.824 176.300 -0.019 0.000 1.233 178 D CA 0.000 54.054 54.000 0.089 0.000 0.829 178 D CB 0.383 41.240 40.800 0.096 0.000 1.024 178 D HN 0.128 nan 8.370 nan 0.000 0.490 179 R N 0.835 121.312 120.500 -0.039 0.000 2.467 179 R HA 0.365 4.740 4.340 0.059 0.000 0.299 179 R C -1.211 175.085 176.300 -0.007 0.000 1.120 179 R CA -0.729 55.288 56.100 -0.138 0.000 0.940 179 R CB 1.284 31.316 30.300 -0.447 0.000 1.161 179 R HN 0.051 nan 8.270 nan 0.000 0.506 180 L N 1.830 123.068 121.223 0.025 0.000 2.296 180 L HA 0.568 4.943 4.340 0.059 0.000 0.286 180 L C 0.308 177.233 176.870 0.092 0.000 1.023 180 L CA -0.150 54.735 54.840 0.076 0.000 0.812 180 L CB 1.799 43.913 42.059 0.091 0.000 1.223 180 L HN 0.672 nan 8.230 nan 0.000 0.421 181 S N 1.659 117.431 115.700 0.119 0.000 2.556 181 S HA 0.997 5.502 4.470 0.059 0.000 0.271 181 S C -1.033 173.668 174.600 0.169 0.000 1.135 181 S CA -0.562 57.719 58.200 0.135 0.000 0.858 181 S CB 2.125 65.389 63.200 0.107 0.000 1.114 181 S HN 0.849 nan 8.310 nan 0.000 0.468 182 A N 0.458 123.383 122.820 0.175 0.000 2.515 182 A HA 0.924 5.279 4.320 0.059 0.000 0.298 182 A C 0.324 177.984 177.584 0.126 0.000 1.059 182 A CA -0.456 51.687 52.037 0.176 0.000 0.698 182 A CB 1.259 20.368 19.000 0.181 0.000 1.289 182 A HN 1.833 nan 8.150 nan 0.000 0.404 183 A N 0.627 123.481 122.820 0.058 0.000 2.303 183 A HA 0.570 4.925 4.320 0.059 0.000 0.217 183 A C 0.887 178.345 177.584 -0.211 0.000 1.205 183 A CA 1.123 53.113 52.037 -0.077 0.000 0.875 183 A CB -0.296 18.638 19.000 -0.110 0.000 0.910 183 A HN 2.039 nan 8.150 nan 0.000 0.501 184 S N -2.787 112.880 115.700 -0.055 0.000 2.625 184 S HA 0.571 5.076 4.470 0.059 0.000 0.271 184 S C -2.793 171.881 174.600 0.124 0.000 1.161 184 S CA -0.887 57.290 58.200 -0.039 0.000 0.820 184 S CB 1.153 64.324 63.200 -0.049 0.000 1.137 184 S HN -0.142 nan 8.310 nan 0.000 0.470 185 P HA -0.085 nan 4.420 nan 0.000 0.215 185 P C 1.381 178.722 177.300 0.067 0.000 1.157 185 P CA 1.247 64.444 63.100 0.161 0.000 0.868 185 P CB -0.095 31.704 31.700 0.166 0.000 0.788 186 N N -0.406 118.320 118.700 0.043 0.000 2.166 186 N HA -0.125 4.650 4.740 0.059 0.000 0.186 186 N C 1.953 177.430 175.510 -0.054 0.000 1.019 186 N CA 1.479 54.523 53.050 -0.010 0.000 0.856 186 N CB -0.633 37.855 38.487 0.000 0.000 0.993 186 N HN 0.053 nan 8.380 nan 0.000 0.426 187 G N 0.823 109.627 108.800 0.007 0.000 2.422 187 G HA2 -0.028 3.967 3.960 0.059 0.000 0.218 187 G HA3 -0.028 3.967 3.960 0.059 0.000 0.218 187 G C 0.755 175.638 174.900 -0.029 0.000 1.146 187 G CA 0.847 45.967 45.100 0.033 0.000 0.769 187 G HN 0.551 nan 8.290 nan 0.000 0.547 194 G N 0.636 109.439 108.800 0.004 0.000 2.422 194 G HA2 -0.232 3.763 3.960 0.059 0.000 0.218 194 G HA3 -0.232 3.763 3.960 0.059 0.000 0.218 194 G C 1.259 176.187 174.900 0.047 0.000 1.146 194 G CA 1.145 46.285 45.100 0.067 0.000 0.769 194 G HN 0.127 nan 8.290 nan 0.000 0.547 195 L N 0.875 122.117 121.223 0.031 0.000 2.056 195 L HA 0.049 4.424 4.340 0.059 0.000 0.207 195 L C 2.892 179.791 176.870 0.047 0.000 1.078 195 L CA 1.367 56.210 54.840 0.005 0.000 0.749 195 L CB -0.553 41.500 42.059 -0.011 0.000 0.901 195 L HN 0.074 nan 8.230 nan 0.000 0.433 196 V N 0.019 120.012 119.914 0.133 0.000 2.343 196 V HA -0.281 3.875 4.120 0.059 0.000 0.247 196 V C 2.775 178.953 176.094 0.140 0.000 1.051 196 V CA 2.082 64.545 62.300 0.271 0.000 1.036 196 V CB -0.808 31.172 31.823 0.262 0.000 0.654 196 V HN 0.508 nan 8.190 nan 0.000 0.451 197 R N 0.293 120.838 120.500 0.076 0.000 2.081 197 R HA -0.218 4.158 4.340 0.059 0.000 0.235 197 R C 2.459 178.757 176.300 -0.004 0.000 1.131 197 R CA 1.938 58.065 56.100 0.045 0.000 0.960 197 R CB -0.222 30.104 30.300 0.043 0.000 0.856 197 R HN 0.380 nan 8.270 nan 0.000 0.436 198 R N 0.236 120.717 120.500 -0.031 0.000 2.235 198 R HA 0.007 4.382 4.340 0.059 0.000 0.213 198 R C 1.547 177.740 176.300 -0.179 0.000 1.059 198 R CA 1.259 57.313 56.100 -0.077 0.000 0.997 198 R CB -0.048 30.215 30.300 -0.061 0.000 0.884 198 R HN 0.331 nan 8.270 nan 0.000 0.462 199 L N -2.229 118.820 121.223 -0.291 0.000 2.445 199 L HA 0.171 4.546 4.340 0.059 0.000 0.207 199 L C 0.842 177.207 176.870 -0.842 0.000 1.053 199 L CA 0.412 54.857 54.840 -0.658 0.000 0.841 199 L CB 0.087 41.556 42.059 -0.983 0.000 1.074 199 L HN 0.092 nan 8.230 nan 0.000 0.479 200 Y N -0.016 120.263 120.300 -0.035 0.000 2.557 200 Y HA 0.528 5.114 4.550 0.059 0.000 0.247 200 Y C 0.961 176.857 175.900 -0.006 0.000 1.164 200 Y CA -0.077 58.005 58.100 -0.030 0.000 1.218 200 Y CB 0.875 39.308 38.460 -0.046 0.000 1.210 200 Y HN 0.132 nan 8.280 nan 0.000 0.529 201 G N 0.567 109.403 108.800 0.061 0.000 2.662 201 G HA2 -0.220 3.775 3.960 0.059 0.000 0.686 201 G HA3 -0.220 3.775 3.960 0.059 0.000 0.686 201 G C -0.111 174.825 174.900 0.061 0.000 1.271 201 G CA -0.306 44.825 45.100 0.052 0.000 0.816 201 G HN 0.189 nan 8.290 nan 0.000 0.608 202 D N 0.335 120.761 120.400 0.043 0.000 2.182 202 D HA -0.124 4.551 4.640 0.059 0.000 0.201 202 D C 2.495 178.822 176.300 0.045 0.000 0.986 202 D CA 1.940 55.964 54.000 0.041 0.000 0.847 202 D CB -0.442 40.377 40.800 0.031 0.000 0.942 202 D HN 0.806 nan 8.370 nan 0.000 0.467 203 G N 1.429 110.257 108.800 0.046 0.000 2.491 203 G HA2 -0.255 3.740 3.960 0.059 0.000 0.218 203 G HA3 -0.255 3.740 3.960 0.059 0.000 0.218 203 G C 1.641 176.570 174.900 0.049 0.000 1.180 203 G CA 0.508 45.633 45.100 0.042 0.000 0.774 203 G HN 0.206 nan 8.290 nan 0.000 0.562 204 L N 1.249 122.515 121.223 0.071 0.000 2.027 204 L HA 0.190 4.565 4.340 0.059 0.000 0.206 204 L C 3.192 180.109 176.870 0.079 0.000 1.074 204 L CA 2.125 57.012 54.840 0.079 0.000 0.745 204 L CB -0.800 41.332 42.059 0.122 0.000 0.898 204 L HN 0.258 nan 8.230 nan 0.000 0.433 205 A N -1.007 121.865 122.820 0.087 0.000 1.908 205 A HA -0.293 4.062 4.320 0.059 0.000 0.218 205 A C 2.335 179.942 177.584 0.039 0.000 1.181 205 A CA 1.978 54.055 52.037 0.067 0.000 0.627 205 A CB -0.773 18.264 19.000 0.062 0.000 0.818 205 A HN 0.599 nan 8.150 nan 0.000 0.445 206 E N -0.662 119.559 120.200 0.036 0.000 2.110 206 E HA -0.127 4.259 4.350 0.059 0.000 0.193 206 E C 2.043 178.655 176.600 0.021 0.000 0.988 206 E CA 1.009 57.423 56.400 0.024 0.000 0.804 206 E CB -0.366 29.348 29.700 0.024 0.000 0.745 206 E HN 0.541 nan 8.360 nan 0.000 0.458 207 G N 0.376 109.191 108.800 0.026 0.000 2.403 207 G HA2 -0.183 3.812 3.960 0.059 0.000 0.216 207 G HA3 -0.183 3.812 3.960 0.059 0.000 0.216 207 G C 1.638 176.550 174.900 0.019 0.000 1.154 207 G CA 0.711 45.824 45.100 0.022 0.000 0.784 207 G HN 0.202 nan 8.290 nan 0.000 0.538 208 V N 0.764 120.694 119.914 0.026 0.000 2.295 208 V HA -0.185 3.970 4.120 0.059 0.000 0.246 208 V C 2.579 178.675 176.094 0.003 0.000 1.049 208 V CA 2.272 64.584 62.300 0.020 0.000 1.024 208 V CB -0.402 31.441 31.823 0.033 0.000 0.648 208 V HN 0.590 nan 8.190 nan 0.000 0.447 209 E N -0.086 120.115 120.200 0.001 0.000 2.118 209 E HA -0.258 4.127 4.350 0.059 0.000 0.195 209 E C 2.185 178.781 176.600 -0.007 0.000 0.992 209 E CA 1.353 57.747 56.400 -0.010 0.000 0.804 209 E CB -0.014 29.680 29.700 -0.009 0.000 0.741 209 E HN 0.572 nan 8.360 nan 0.000 0.458 210 E N 0.586 120.786 120.200 -0.001 0.000 2.085 210 E HA -0.198 4.188 4.350 0.059 0.000 0.194 210 E C 2.235 178.833 176.600 -0.003 0.000 0.994 210 E CA 1.102 57.502 56.400 -0.000 0.000 0.801 210 E CB -0.273 29.429 29.700 0.004 0.000 0.743 210 E HN 0.488 nan 8.360 nan 0.000 0.453 211 I N 0.407 120.975 120.570 -0.003 0.000 2.110 211 I HA -0.273 3.932 4.170 0.059 0.000 0.236 211 I C 2.287 178.397 176.117 -0.011 0.000 1.068 211 I CA 0.692 61.989 61.300 -0.005 0.000 1.333 211 I CB -0.431 37.568 38.000 -0.003 0.000 1.054 211 I HN 0.054 nan 8.210 nan 0.000 0.402 212 L N 0.376 121.588 121.223 -0.017 0.000 1.956 212 L HA -0.161 4.214 4.340 0.059 0.000 0.216 212 L C 1.631 178.488 176.870 -0.022 0.000 1.073 212 L CA 1.641 56.466 54.840 -0.026 0.000 0.762 212 L CB -1.040 40.996 42.059 -0.037 0.000 0.889 212 L HN 0.164 nan 8.230 nan 0.000 0.433 213 S N 0.000 115.688 115.700 -0.020 0.000 2.498 213 S HA 0.000 4.505 4.470 0.059 0.000 0.327 213 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 213 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 213 S HN 0.000 nan 8.310 nan 0.000 0.517