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 3hc9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKVGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.885 174.900 -0.024 0.000 0.946 1 G CA 0.000 45.124 45.100 0.040 0.000 0.502 2 L N 1.416 122.585 121.223 -0.091 0.000 2.399 2 L HA 0.571 4.914 4.340 0.005 0.000 0.266 2 L C 1.547 178.354 176.870 -0.104 0.000 1.114 2 L CA -0.259 54.383 54.840 -0.330 0.000 0.804 2 L CB 1.325 42.740 42.059 -1.075 0.000 1.146 2 L HN 0.821 nan 8.230 nan 0.000 0.451 3 S N -0.158 115.483 115.700 -0.098 0.000 2.596 3 S HA 0.078 4.551 4.470 0.005 0.000 0.260 3 S C 0.644 175.323 174.600 0.131 0.000 1.336 3 S CA -0.426 57.789 58.200 0.026 0.000 0.993 3 S CB 0.458 63.658 63.200 -0.000 0.000 0.923 3 S HN 0.602 nan 8.310 nan 0.000 0.567 4 D N 1.497 121.997 120.400 0.167 0.000 2.123 4 D HA -0.007 4.636 4.640 0.005 0.000 0.196 4 D C 2.133 178.530 176.300 0.162 0.000 0.992 4 D CA 1.715 55.840 54.000 0.208 0.000 0.833 4 D CB -1.184 39.696 40.800 0.132 0.000 0.954 4 D HN 0.750 nan 8.370 nan 0.000 0.455 5 G N 0.854 109.705 108.800 0.085 0.000 2.446 5 G HA2 -0.286 3.677 3.960 0.005 0.000 0.217 5 G HA3 -0.286 3.677 3.960 0.005 0.000 0.217 5 G C 1.536 176.459 174.900 0.038 0.000 1.168 5 G CA 0.733 45.867 45.100 0.055 0.000 0.771 5 G HN 0.292 nan 8.290 nan 0.000 0.551 6 E N -0.302 119.882 120.200 -0.028 0.000 2.058 6 E HA -0.182 4.171 4.350 0.005 0.000 0.194 6 E C 2.227 178.772 176.600 -0.092 0.000 0.997 6 E CA 1.125 57.451 56.400 -0.124 0.000 0.801 6 E CB -0.261 29.279 29.700 -0.266 0.000 0.746 6 E HN 0.716 nan 8.360 nan 0.000 0.450 7 W N 0.963 122.282 121.300 0.033 0.000 2.342 7 W HA -0.217 4.446 4.660 0.005 0.000 0.297 7 W C 2.678 179.224 176.519 0.043 0.000 1.213 7 W CA 0.743 58.110 57.345 0.036 0.000 1.251 7 W CB -0.073 29.405 29.460 0.030 0.000 1.136 7 W HN 0.155 nan 8.180 nan 0.000 0.526 8 Q N 0.652 120.608 119.800 0.260 0.000 2.079 8 Q HA -0.212 4.131 4.340 0.005 0.000 0.200 8 Q C 1.971 178.062 176.000 0.152 0.000 0.974 8 Q CA 1.866 57.775 55.803 0.177 0.000 0.840 8 Q CB -0.587 28.224 28.738 0.122 0.000 0.898 8 Q HN 0.356 nan 8.270 nan 0.000 0.430 9 Q N -0.841 119.035 119.800 0.127 0.000 2.119 9 Q HA -0.081 4.262 4.340 0.005 0.000 0.201 9 Q C 2.118 178.225 176.000 0.178 0.000 0.972 9 Q CA 1.446 57.321 55.803 0.119 0.000 0.847 9 Q CB 0.059 28.837 28.738 0.067 0.000 0.903 9 Q HN 0.276 nan 8.270 nan 0.000 0.433 10 V N 1.391 121.420 119.914 0.193 0.000 2.287 10 V HA -0.277 3.846 4.120 0.005 0.000 0.248 10 V C 2.215 178.481 176.094 0.287 0.000 1.053 10 V CA 1.677 64.129 62.300 0.254 0.000 1.027 10 V CB -0.491 31.485 31.823 0.256 0.000 0.646 10 V HN 0.333 nan 8.190 nan 0.000 0.447 11 L N -0.086 121.292 121.223 0.259 0.000 2.109 11 L HA -0.120 4.223 4.340 0.005 0.000 0.207 11 L C 2.412 179.395 176.870 0.188 0.000 1.086 11 L CA 1.649 56.624 54.840 0.225 0.000 0.760 11 L CB -0.787 41.373 42.059 0.169 0.000 0.910 11 L HN 0.412 nan 8.230 nan 0.000 0.437 12 N N 0.368 119.159 118.700 0.151 0.000 2.036 12 N HA -0.224 4.519 4.740 0.005 0.000 0.195 12 N C 1.784 177.341 175.510 0.078 0.000 1.037 12 N CA 1.740 54.851 53.050 0.102 0.000 0.855 12 N CB -0.327 38.218 38.487 0.096 0.000 1.033 12 N HN 0.082 nan 8.380 nan 0.000 0.423 13 V N -0.050 119.943 119.914 0.131 0.000 2.548 13 V HA -0.103 4.020 4.120 0.005 0.000 0.249 13 V C 1.826 177.891 176.094 -0.048 0.000 1.055 13 V CA 1.197 63.525 62.300 0.047 0.000 1.065 13 V CB -0.641 31.290 31.823 0.180 0.000 0.681 13 V HN 0.505 nan 8.190 nan 0.000 0.462 14 W N 0.734 121.993 121.300 -0.069 0.000 2.374 14 W HA -0.115 4.547 4.660 0.004 0.000 0.288 14 W C 2.059 178.488 176.519 -0.149 0.000 1.218 14 W CA 1.346 58.627 57.345 -0.106 0.000 1.245 14 W CB -0.445 28.989 29.460 -0.042 0.000 1.126 14 W HN 0.446 nan 8.180 nan 0.000 0.545 15 G N 0.670 109.442 108.800 -0.046 0.000 2.432 15 G HA2 -0.263 3.700 3.960 0.005 0.000 0.219 15 G HA3 -0.263 3.700 3.960 0.005 0.000 0.219 15 G C 1.567 176.312 174.900 -0.258 0.000 1.135 15 G CA 0.703 45.734 45.100 -0.114 0.000 0.767 15 G HN 0.039 nan 8.290 nan 0.000 0.550 16 K N 0.613 120.792 120.400 -0.368 0.000 2.026 16 K HA -0.028 4.295 4.320 0.005 0.000 0.208 16 K C 2.611 178.786 176.600 -0.707 0.000 1.048 16 K CA 0.829 56.781 56.287 -0.558 0.000 0.929 16 K CB -1.171 30.745 32.500 -0.974 0.000 0.713 16 K HN 0.291 nan 8.250 nan 0.000 0.439 17 V N 1.998 121.330 119.914 -0.970 0.000 2.287 17 V HA -0.213 3.910 4.120 0.005 0.000 0.248 17 V C 2.146 177.705 176.094 -0.891 0.000 1.053 17 V CA 1.773 63.225 62.300 -1.413 0.000 1.027 17 V CB -0.450 30.311 31.823 -1.770 0.000 0.646 17 V HN 0.377 nan 8.190 nan 0.000 0.447 18 E N 0.038 119.869 120.200 -0.616 0.000 2.347 18 E HA -0.064 4.289 4.350 0.005 0.000 0.196 18 E C 2.175 178.655 176.600 -0.200 0.000 1.008 18 E CA 0.900 57.108 56.400 -0.318 0.000 0.852 18 E CB -0.168 29.435 29.700 -0.162 0.000 0.783 18 E HN 0.614 nan 8.360 nan 0.000 0.505 19 A N 1.319 124.012 122.820 -0.211 0.000 2.119 19 A HA -0.107 4.216 4.320 0.005 0.000 0.217 19 A C 0.750 178.298 177.584 -0.060 0.000 1.153 19 A CA 0.879 52.850 52.037 -0.109 0.000 0.692 19 A CB 0.269 19.214 19.000 -0.092 0.000 0.799 19 A HN 0.089 nan 8.150 nan 0.000 0.458 20 D N -1.730 118.626 120.400 -0.073 0.000 2.584 20 D HA 0.205 4.848 4.640 0.005 0.000 0.238 20 D C 0.187 176.526 176.300 0.064 0.000 1.302 20 D CA -0.457 53.561 54.000 0.031 0.000 0.884 20 D CB -0.218 40.650 40.800 0.113 0.000 1.456 20 D HN 0.049 nan 8.370 nan 0.000 0.528 21 I N 2.111 122.664 120.570 -0.029 0.000 2.286 21 I HA 0.009 4.182 4.170 0.005 0.000 0.245 21 I C 2.046 178.177 176.117 0.023 0.000 1.104 21 I CA 1.451 62.720 61.300 -0.051 0.000 1.397 21 I CB 0.263 38.229 38.000 -0.057 0.000 1.072 21 I HN 0.404 nan 8.210 nan 0.000 0.417 22 A N 0.444 123.277 122.820 0.021 0.000 1.902 22 A HA -0.115 4.208 4.320 0.005 0.000 0.217 22 A C 2.381 179.966 177.584 0.002 0.000 1.181 22 A CA 1.699 53.742 52.037 0.011 0.000 0.623 22 A CB -1.718 17.283 19.000 0.001 0.000 0.818 22 A HN 0.505 nan 8.150 nan 0.000 0.443 23 G N -0.898 107.908 108.800 0.010 0.000 2.491 23 G HA2 -0.305 3.658 3.960 0.005 0.000 0.218 23 G HA3 -0.305 3.658 3.960 0.005 0.000 0.218 23 G C 1.379 176.223 174.900 -0.094 0.000 1.180 23 G CA 1.470 46.542 45.100 -0.046 0.000 0.774 23 G HN 0.687 nan 8.290 nan 0.000 0.562 24 H N 0.182 119.195 119.070 -0.095 0.000 2.387 24 H HA 0.018 4.578 4.556 0.005 0.000 0.299 24 H C 2.814 178.083 175.328 -0.097 0.000 1.090 24 H CA 1.363 57.342 56.048 -0.115 0.000 1.332 24 H CB -0.415 29.241 29.762 -0.176 0.000 1.386 24 H HN 0.374 nan 8.280 nan 0.000 0.516 25 G N -0.029 108.794 108.800 0.038 0.000 2.418 25 G HA2 -0.261 3.702 3.960 0.005 0.000 0.217 25 G HA3 -0.261 3.702 3.960 0.005 0.000 0.217 25 G C 1.516 176.380 174.900 -0.060 0.000 1.158 25 G CA 0.599 45.700 45.100 0.002 0.000 0.771 25 G HN 0.393 nan 8.290 nan 0.000 0.545 26 Q N -0.080 119.674 119.800 -0.077 0.000 2.050 26 Q HA -0.094 4.249 4.340 0.005 0.000 0.202 26 Q C 2.550 178.474 176.000 -0.127 0.000 0.980 26 Q CA 1.392 57.127 55.803 -0.114 0.000 0.840 26 Q CB -0.120 28.556 28.738 -0.103 0.000 0.898 26 Q HN 0.586 nan 8.270 nan 0.000 0.424 27 E N -0.279 119.850 120.200 -0.118 0.000 2.150 27 E HA -0.139 4.214 4.350 0.005 0.000 0.193 27 E C 2.073 178.614 176.600 -0.099 0.000 0.985 27 E CA 0.956 57.288 56.400 -0.113 0.000 0.814 27 E CB 0.137 29.753 29.700 -0.140 0.000 0.752 27 E HN 0.126 nan 8.360 nan 0.000 0.466 28 V N 1.479 121.340 119.914 -0.087 0.000 2.307 28 V HA -0.234 3.889 4.120 0.005 0.000 0.245 28 V C 2.275 178.257 176.094 -0.188 0.000 1.045 28 V CA 1.378 63.635 62.300 -0.071 0.000 1.024 28 V CB -0.318 31.497 31.823 -0.013 0.000 0.651 28 V HN 0.268 nan 8.190 nan 0.000 0.449 29 L N -0.741 120.312 121.223 -0.284 0.000 2.056 29 L HA -0.153 4.190 4.340 0.005 0.000 0.207 29 L C 2.355 178.805 176.870 -0.699 0.000 1.078 29 L CA 1.581 56.032 54.840 -0.648 0.000 0.749 29 L CB -0.486 41.214 42.059 -0.598 0.000 0.901 29 L HN 0.279 nan 8.230 nan 0.000 0.433 30 I N -0.254 120.132 120.570 -0.306 0.000 2.208 30 I HA -0.314 3.859 4.170 0.005 0.000 0.245 30 I C 2.811 178.849 176.117 -0.131 0.000 1.097 30 I CA 1.083 62.295 61.300 -0.146 0.000 1.363 30 I CB -0.292 37.657 38.000 -0.086 0.000 1.051 30 I HN 0.243 nan 8.210 nan 0.000 0.413 31 R N 1.495 121.909 120.500 -0.144 0.000 2.073 31 R HA -0.207 4.136 4.340 0.005 0.000 0.234 31 R C 2.199 178.428 176.300 -0.118 0.000 1.134 31 R CA 1.669 57.693 56.100 -0.126 0.000 0.952 31 R CB -0.871 29.376 30.300 -0.089 0.000 0.850 31 R HN 0.257 nan 8.270 nan 0.000 0.433 32 L N -0.242 120.885 121.223 -0.160 0.000 1.990 32 L HA -0.122 4.221 4.340 0.005 0.000 0.213 32 L C 1.894 178.780 176.870 0.027 0.000 1.072 32 L CA 1.896 56.683 54.840 -0.089 0.000 0.755 32 L CB -0.677 41.245 42.059 -0.228 0.000 0.889 32 L HN 0.186 nan 8.230 nan 0.000 0.432 33 F N -0.136 119.822 119.950 0.014 0.000 2.259 33 F HA -0.094 4.435 4.527 0.004 0.000 0.298 33 F C 2.726 178.499 175.800 -0.044 0.000 1.088 33 F CA 1.324 59.325 58.000 0.001 0.000 1.358 33 F CB -1.947 37.048 39.000 -0.009 0.000 1.040 33 F HN 0.339 nan 8.300 nan 0.000 0.505 34 T N -2.530 112.080 114.554 0.093 0.000 2.812 34 T HA -0.015 4.338 4.350 0.005 0.000 0.264 34 T C 2.389 177.015 174.700 -0.124 0.000 1.042 34 T CA 1.242 63.331 62.100 -0.017 0.000 1.140 34 T CB -1.128 67.717 68.868 -0.039 0.000 0.870 34 T HN 0.239 nan 8.240 nan 0.000 0.445 35 G N 0.590 109.270 108.800 -0.201 0.000 2.421 35 G HA2 -0.037 3.926 3.960 0.005 0.000 0.217 35 G HA3 -0.037 3.926 3.960 0.005 0.000 0.217 35 G C 0.692 175.085 174.900 -0.844 0.000 1.143 35 G CA 0.257 45.065 45.100 -0.487 0.000 0.784 35 G HN 0.698 nan 8.290 nan 0.000 0.541 36 H N -0.413 118.545 119.070 -0.186 0.000 2.488 36 H HA 0.211 4.771 4.556 0.007 0.000 0.237 36 H C -2.039 173.253 175.328 -0.061 0.000 1.395 36 H CA -1.329 54.578 56.048 -0.236 0.000 1.491 36 H CB 1.841 31.301 29.762 -0.503 0.000 1.567 36 H HN 0.112 nan 8.280 nan 0.000 0.508 37 P HA -0.205 nan 4.420 nan 0.000 0.220 37 P C 1.783 179.124 177.300 0.068 0.000 1.144 37 P CA 1.138 64.274 63.100 0.060 0.000 0.800 37 P CB 0.420 32.130 31.700 0.017 0.000 0.772 38 E N -0.183 120.061 120.200 0.074 0.000 2.204 38 E HA -0.175 4.178 4.350 0.005 0.000 0.195 38 E C 1.468 178.099 176.600 0.051 0.000 0.990 38 E CA 2.005 58.462 56.400 0.095 0.000 0.821 38 E CB -1.681 28.124 29.700 0.175 0.000 0.750 38 E HN 0.321 nan 8.360 nan 0.000 0.477 39 T N -0.183 114.347 114.554 -0.040 0.000 2.915 39 T HA -0.124 4.229 4.350 0.005 0.000 0.269 39 T C 1.971 176.847 174.700 0.294 0.000 1.071 39 T CA 1.035 63.125 62.100 -0.017 0.000 1.132 39 T CB -0.389 68.531 68.868 0.087 0.000 0.878 39 T HN 0.146 nan 8.240 nan 0.000 0.479 40 L N 1.554 122.855 121.223 0.130 0.000 2.201 40 L HA 0.100 4.443 4.340 0.005 0.000 0.212 40 L C 2.318 179.172 176.870 -0.027 0.000 1.105 40 L CA 1.543 56.242 54.840 -0.233 0.000 0.775 40 L CB -0.732 41.036 42.059 -0.485 0.000 0.913 40 L HN 0.300 nan 8.230 nan 0.000 0.440 41 E N -0.668 119.553 120.200 0.034 0.000 2.267 41 E HA -0.197 4.156 4.350 0.005 0.000 0.197 41 E C 1.629 178.237 176.600 0.014 0.000 0.998 41 E CA 0.596 57.014 56.400 0.031 0.000 0.830 41 E CB -0.036 29.705 29.700 0.069 0.000 0.751 41 E HN 0.391 nan 8.360 nan 0.000 0.491 42 K N 0.128 120.548 120.400 0.034 0.000 2.365 42 K HA -0.024 4.299 4.320 0.005 0.000 0.199 42 K C 0.115 176.458 176.600 -0.429 0.000 1.045 42 K CA 0.571 56.765 56.287 -0.155 0.000 0.962 42 K CB 0.049 32.454 32.500 -0.159 0.000 0.759 42 K HN 0.094 nan 8.250 nan 0.000 0.469 43 F N 1.835 121.624 119.950 -0.269 0.000 2.300 43 F HA 0.154 4.682 4.527 0.002 0.000 0.364 43 F C 0.969 176.462 175.800 -0.511 0.000 1.090 43 F CA -0.761 56.918 58.000 -0.535 0.000 1.200 43 F CB 0.830 39.209 39.000 -1.034 0.000 1.493 43 F HN -0.146 nan 8.300 nan 0.000 0.518 44 D N 1.501 121.783 120.400 -0.196 0.000 2.190 44 D HA -0.182 4.461 4.640 0.005 0.000 0.200 44 D C 1.863 178.113 176.300 -0.083 0.000 0.992 44 D CA 1.407 55.345 54.000 -0.104 0.000 0.854 44 D CB 0.148 40.916 40.800 -0.054 0.000 0.936 44 D HN 0.482 nan 8.370 nan 0.000 0.462 45 K N -0.314 120.002 120.400 -0.140 0.000 2.209 45 K HA -0.112 4.211 4.320 0.005 0.000 0.204 45 K C 1.083 177.813 176.600 0.216 0.000 1.048 45 K CA 0.928 57.238 56.287 0.038 0.000 0.940 45 K CB -0.012 32.586 32.500 0.162 0.000 0.729 45 K HN 0.353 nan 8.250 nan 0.000 0.451 46 F N -1.414 118.632 119.950 0.159 0.000 2.944 46 F HA 0.282 4.811 4.527 0.002 0.000 0.332 46 F C 0.813 176.534 175.800 -0.132 0.000 1.215 46 F CA -0.976 57.036 58.000 0.020 0.000 1.079 46 F CB -0.159 38.795 39.000 -0.076 0.000 1.272 46 F HN -0.245 nan 8.300 nan 0.000 0.509 47 K N 1.075 121.457 120.400 -0.030 0.000 2.360 47 K HA -0.209 4.114 4.320 0.005 0.000 0.201 47 K C 1.595 178.199 176.600 0.007 0.000 1.046 47 K CA 1.857 58.111 56.287 -0.055 0.000 0.945 47 K CB -0.860 31.614 32.500 -0.044 0.000 0.750 47 K HN 0.636 nan 8.250 nan 0.000 0.464 48 H N 1.093 120.165 119.070 0.004 0.000 2.524 48 H HA 0.090 4.649 4.556 0.004 0.000 0.282 48 H C 0.522 175.860 175.328 0.018 0.000 1.016 48 H CA -0.015 56.040 56.048 0.012 0.000 1.270 48 H CB -0.504 29.270 29.762 0.020 0.000 1.394 48 H HN 0.124 nan 8.280 nan 0.000 0.568 49 L N 1.436 122.414 121.223 -0.409 0.000 2.456 49 L HA 0.071 4.414 4.340 0.005 0.000 0.272 49 L C 1.194 177.992 176.870 -0.119 0.000 1.189 49 L CA 0.257 54.932 54.840 -0.275 0.000 0.846 49 L CB 0.853 42.752 42.059 -0.267 0.000 1.111 49 L HN 0.157 nan 8.230 nan 0.000 0.475 50 K N 0.095 120.451 120.400 -0.074 0.000 2.443 50 K HA 0.111 4.434 4.320 0.005 0.000 0.200 50 K C 0.415 176.998 176.600 -0.029 0.000 1.278 50 K CA 0.248 56.513 56.287 -0.037 0.000 0.925 50 K CB 0.983 33.473 32.500 -0.017 0.000 1.225 50 K HN 0.818 nan 8.250 nan 0.000 0.514 51 T N -1.664 112.871 114.554 -0.032 0.000 2.942 51 T HA 0.198 4.552 4.350 0.005 0.000 0.289 51 T C 0.909 175.593 174.700 -0.027 0.000 1.044 51 T CA -0.766 61.319 62.100 -0.025 0.000 1.023 51 T CB 2.323 71.177 68.868 -0.022 0.000 1.123 51 T HN 0.146 nan 8.240 nan 0.000 0.512 52 E N 0.822 121.008 120.200 -0.023 0.000 2.153 52 E HA -0.083 4.270 4.350 0.005 0.000 0.194 52 E C 2.149 178.726 176.600 -0.038 0.000 0.988 52 E CA 1.284 57.668 56.400 -0.027 0.000 0.811 52 E CB -0.617 29.066 29.700 -0.027 0.000 0.746 52 E HN 0.762 nan 8.360 nan 0.000 0.466 53 A N 1.110 123.909 122.820 -0.035 0.000 1.877 53 A HA -0.239 4.084 4.320 0.005 0.000 0.216 53 A C 1.986 179.544 177.584 -0.043 0.000 1.186 53 A CA 1.735 53.751 52.037 -0.036 0.000 0.620 53 A CB -0.623 18.361 19.000 -0.028 0.000 0.822 53 A HN 0.407 nan 8.150 nan 0.000 0.443 54 E N -0.542 119.632 120.200 -0.044 0.000 2.070 54 E HA -0.241 4.112 4.350 0.005 0.000 0.197 54 E C 2.094 178.643 176.600 -0.085 0.000 1.004 54 E CA 1.730 58.096 56.400 -0.057 0.000 0.805 54 E CB -0.342 29.321 29.700 -0.063 0.000 0.744 54 E HN 0.664 nan 8.360 nan 0.000 0.451 55 M N 0.531 120.079 119.600 -0.086 0.000 2.108 55 M HA -0.215 4.268 4.480 0.005 0.000 0.261 55 M C 2.188 178.413 176.300 -0.124 0.000 1.066 55 M CA 1.570 56.803 55.300 -0.112 0.000 1.107 55 M CB -0.190 32.381 32.600 -0.048 0.000 1.356 55 M HN -0.050 nan 8.290 nan 0.000 0.406 56 K N 0.067 120.414 120.400 -0.089 0.000 2.147 56 K HA -0.065 4.259 4.320 0.005 0.000 0.205 56 K C 1.898 178.450 176.600 -0.080 0.000 1.049 56 K CA 1.329 57.566 56.287 -0.084 0.000 0.936 56 K CB -0.173 32.288 32.500 -0.065 0.000 0.722 56 K HN 0.311 nan 8.250 nan 0.000 0.446 57 A N 0.692 123.469 122.820 -0.071 0.000 2.167 57 A HA -0.009 4.314 4.320 0.005 0.000 0.214 57 A C 1.062 178.608 177.584 -0.063 0.000 1.151 57 A CA 0.275 52.279 52.037 -0.055 0.000 0.735 57 A CB 0.035 19.012 19.000 -0.038 0.000 0.802 57 A HN 0.159 nan 8.150 nan 0.000 0.467 58 S N 0.072 115.710 115.700 -0.103 0.000 2.474 58 S HA 0.217 4.690 4.470 0.005 0.000 0.276 58 S C 0.873 175.399 174.600 -0.123 0.000 1.227 58 S CA -0.503 57.623 58.200 -0.123 0.000 1.050 58 S CB 0.440 63.499 63.200 -0.235 0.000 0.939 58 S HN 0.372 nan 8.310 nan 0.000 0.490 59 E N 3.796 123.960 120.200 -0.061 0.000 2.072 59 E HA -0.084 4.269 4.350 0.005 0.000 0.190 59 E C 1.251 177.830 176.600 -0.034 0.000 0.982 59 E CA 1.106 57.483 56.400 -0.037 0.000 0.803 59 E CB -0.225 29.476 29.700 0.001 0.000 0.755 59 E HN 0.741 nan 8.360 nan 0.000 0.453 60 D N 0.982 121.380 120.400 -0.004 0.000 2.116 60 D HA -0.189 4.455 4.640 0.005 0.000 0.193 60 D C 2.152 178.399 176.300 -0.089 0.000 0.998 60 D CA 0.715 54.757 54.000 0.070 0.000 0.836 60 D CB -0.421 40.534 40.800 0.258 0.000 0.951 60 D HN 0.143 nan 8.370 nan 0.000 0.449 61 L N 0.657 121.551 121.223 -0.548 0.000 2.017 61 L HA -0.202 4.141 4.340 0.005 0.000 0.208 61 L C 2.330 179.013 176.870 -0.311 0.000 1.073 61 L CA 1.573 55.889 54.840 -0.872 0.000 0.745 61 L CB -0.142 41.252 42.059 -1.109 0.000 0.894 61 L HN -0.052 nan 8.230 nan 0.000 0.432 62 K N 0.094 120.373 120.400 -0.202 0.000 2.032 62 K HA -0.258 4.065 4.320 0.005 0.000 0.209 62 K C 2.141 178.721 176.600 -0.034 0.000 1.048 62 K CA 1.844 58.070 56.287 -0.102 0.000 0.927 62 K CB -0.061 32.394 32.500 -0.076 0.000 0.712 62 K HN 0.319 nan 8.250 nan 0.000 0.441 63 K N 0.233 120.630 120.400 -0.005 0.000 2.001 63 K HA -0.157 4.166 4.320 0.005 0.000 0.214 63 K C 2.081 178.740 176.600 0.098 0.000 1.050 63 K CA 1.889 58.208 56.287 0.052 0.000 0.934 63 K CB -0.291 32.254 32.500 0.074 0.000 0.718 63 K HN 0.001 nan 8.250 nan 0.000 0.443 64 V N 0.819 120.822 119.914 0.148 0.000 2.332 64 V HA -0.234 3.889 4.120 0.005 0.000 0.248 64 V C 2.360 178.556 176.094 0.171 0.000 1.055 64 V CA 2.244 64.683 62.300 0.232 0.000 1.038 64 V CB -1.014 31.066 31.823 0.427 0.000 0.651 64 V HN 0.569 nan 8.190 nan 0.000 0.450 65 G N -0.991 107.856 108.800 0.078 0.000 2.422 65 G HA2 -0.206 3.757 3.960 0.005 0.000 0.218 65 G HA3 -0.206 3.757 3.960 0.005 0.000 0.218 65 G C 1.680 176.624 174.900 0.074 0.000 1.140 65 G CA 1.383 46.514 45.100 0.051 0.000 0.775 65 G HN 0.471 nan 8.290 nan 0.000 0.545 66 T N 0.742 115.335 114.554 0.065 0.000 2.737 66 T HA -0.090 4.263 4.350 0.005 0.000 0.265 66 T C 2.574 177.333 174.700 0.098 0.000 1.038 66 T CA 1.132 63.274 62.100 0.069 0.000 1.144 66 T CB -0.251 68.648 68.868 0.051 0.000 0.866 66 T HN 0.044 nan 8.240 nan 0.000 0.434 67 V N 1.327 121.309 119.914 0.113 0.000 2.287 67 V HA -0.176 3.947 4.120 0.005 0.000 0.248 67 V C 2.641 178.821 176.094 0.143 0.000 1.053 67 V CA 1.493 63.870 62.300 0.129 0.000 1.027 67 V CB -0.694 31.218 31.823 0.148 0.000 0.646 67 V HN 0.310 nan 8.190 nan 0.000 0.447 68 V N -0.489 119.525 119.914 0.167 0.000 2.295 68 V HA -0.247 3.876 4.120 0.005 0.000 0.246 68 V C 2.242 178.422 176.094 0.144 0.000 1.049 68 V CA 2.036 64.438 62.300 0.169 0.000 1.024 68 V CB -0.466 31.481 31.823 0.208 0.000 0.648 68 V HN 0.440 nan 8.190 nan 0.000 0.447 69 L N -0.635 120.692 121.223 0.173 0.000 2.156 69 L HA -0.115 4.229 4.340 0.005 0.000 0.208 69 L C 2.576 179.639 176.870 0.322 0.000 1.095 69 L CA 1.491 56.507 54.840 0.292 0.000 0.770 69 L CB -0.806 41.389 42.059 0.227 0.000 0.914 69 L HN 0.383 nan 8.230 nan 0.000 0.439 70 T N 0.086 114.756 114.554 0.192 0.000 2.737 70 T HA -0.144 4.209 4.350 0.005 0.000 0.265 70 T C 2.032 176.795 174.700 0.105 0.000 1.038 70 T CA 1.375 63.573 62.100 0.163 0.000 1.144 70 T CB -0.147 68.786 68.868 0.109 0.000 0.866 70 T HN 0.431 nan 8.240 nan 0.000 0.434 71 A N 1.180 124.044 122.820 0.073 0.000 1.933 71 A HA -0.028 4.295 4.320 0.005 0.000 0.218 71 A C 2.233 179.770 177.584 -0.078 0.000 1.175 71 A CA 1.279 53.327 52.037 0.018 0.000 0.628 71 A CB -0.789 18.234 19.000 0.039 0.000 0.814 71 A HN 0.399 nan 8.150 nan 0.000 0.444 72 L N 0.088 121.234 121.223 -0.129 0.000 2.056 72 L HA 0.009 4.352 4.340 0.005 0.000 0.207 72 L C 2.409 178.958 176.870 -0.535 0.000 1.078 72 L CA 2.213 56.823 54.840 -0.384 0.000 0.749 72 L CB -1.139 40.658 42.059 -0.437 0.000 0.901 72 L HN 0.304 nan 8.230 nan 0.000 0.433 73 G N -0.924 107.624 108.800 -0.420 0.000 2.446 73 G HA2 -0.265 3.698 3.960 0.005 0.000 0.217 73 G HA3 -0.265 3.698 3.960 0.005 0.000 0.217 73 G C 1.573 176.311 174.900 -0.271 0.000 1.168 73 G CA 0.689 45.454 45.100 -0.558 0.000 0.771 73 G HN 0.599 nan 8.290 nan 0.000 0.551 74 G N 1.069 109.801 108.800 -0.114 0.000 2.513 74 G HA2 -0.282 3.681 3.960 0.005 0.000 0.219 74 G HA3 -0.282 3.681 3.960 0.005 0.000 0.219 74 G C 1.797 176.640 174.900 -0.095 0.000 1.160 74 G CA 1.060 46.116 45.100 -0.073 0.000 0.767 74 G HN 0.458 nan 8.290 nan 0.000 0.571 75 I N 0.203 120.693 120.570 -0.134 0.000 2.202 75 I HA -0.089 4.084 4.170 0.005 0.000 0.242 75 I C 2.751 178.827 176.117 -0.069 0.000 1.091 75 I CA 0.591 61.843 61.300 -0.080 0.000 1.368 75 I CB -0.145 37.770 38.000 -0.142 0.000 1.058 75 I HN 0.138 nan 8.210 nan 0.000 0.410 76 L N 0.313 121.418 121.223 -0.198 0.000 2.046 76 L HA -0.217 4.127 4.340 0.005 0.000 0.208 76 L C 2.407 179.169 176.870 -0.180 0.000 1.077 76 L CA 1.472 56.221 54.840 -0.151 0.000 0.747 76 L CB -0.583 41.247 42.059 -0.381 0.000 0.896 76 L HN 0.176 nan 8.230 nan 0.000 0.432 77 K N -0.182 120.111 120.400 -0.179 0.000 2.281 77 K HA -0.154 4.169 4.320 0.005 0.000 0.203 77 K C 1.771 178.249 176.600 -0.203 0.000 1.046 77 K CA 0.810 57.009 56.287 -0.146 0.000 0.938 77 K CB 0.024 32.474 32.500 -0.083 0.000 0.737 77 K HN 0.093 nan 8.250 nan 0.000 0.458 78 K N 0.869 121.145 120.400 -0.208 0.000 2.459 78 K HA 0.032 4.356 4.320 0.005 0.000 0.193 78 K C -0.082 176.274 176.600 -0.407 0.000 1.030 78 K CA 0.317 56.481 56.287 -0.205 0.000 1.026 78 K CB 0.186 32.650 32.500 -0.061 0.000 0.809 78 K HN 0.088 nan 8.250 nan 0.000 0.504 79 K N 0.214 120.120 120.400 -0.822 0.000 3.278 79 K HA -0.270 4.054 4.320 0.005 0.000 0.270 79 K C 0.698 176.656 176.600 -1.070 0.000 0.955 79 K CA 0.321 55.468 56.287 -1.899 0.000 0.723 79 K CB -1.815 29.706 32.500 -1.633 0.000 1.382 79 K HN 0.511 nan 8.250 nan 0.000 0.461 80 G N -0.167 108.306 108.800 -0.546 0.000 2.279 80 G HA2 -0.290 3.673 3.960 0.005 0.000 0.223 80 G HA3 -0.290 3.673 3.960 0.005 0.000 0.223 80 G C -0.037 174.391 174.900 -0.787 0.000 1.015 80 G CA 0.126 44.975 45.100 -0.418 0.000 0.621 80 G HN 0.584 nan 8.290 nan 0.000 0.506 81 H N 1.911 120.724 119.070 -0.430 0.000 2.640 81 H HA 0.236 4.795 4.556 0.005 0.000 0.220 81 H C 0.955 176.166 175.328 -0.194 0.000 1.852 81 H CA 0.709 56.581 56.048 -0.294 0.000 1.275 81 H CB -0.694 28.948 29.762 -0.199 0.000 1.675 81 H HN 0.834 nan 8.280 nan 0.000 0.523 82 H N -0.486 118.583 119.070 -0.002 0.000 2.475 82 H HA 0.092 4.651 4.556 0.006 0.000 0.276 82 H C 1.229 176.561 175.328 0.007 0.000 1.126 82 H CA -0.147 55.901 56.048 0.000 0.000 1.023 82 H CB 0.639 30.403 29.762 0.003 0.000 1.669 82 H HN 0.284 nan 8.280 nan 0.000 0.573 83 E N 2.579 122.882 120.200 0.172 0.000 2.058 83 E HA -0.179 4.174 4.350 0.005 0.000 0.194 83 E C 2.325 178.979 176.600 0.090 0.000 0.997 83 E CA 2.009 58.485 56.400 0.127 0.000 0.801 83 E CB -0.199 29.538 29.700 0.063 0.000 0.746 83 E HN 0.509 nan 8.360 nan 0.000 0.450 84 A N 0.207 123.071 122.820 0.073 0.000 1.902 84 A HA -0.173 4.150 4.320 0.005 0.000 0.217 84 A C 2.052 179.666 177.584 0.051 0.000 1.181 84 A CA 1.795 53.863 52.037 0.052 0.000 0.623 84 A CB -0.622 18.401 19.000 0.039 0.000 0.818 84 A HN 0.305 nan 8.150 nan 0.000 0.443 85 E N -0.579 119.658 120.200 0.061 0.000 2.072 85 E HA -0.085 4.268 4.350 0.005 0.000 0.191 85 E C 1.789 178.410 176.600 0.035 0.000 0.985 85 E CA 0.798 57.226 56.400 0.047 0.000 0.801 85 E CB -0.270 29.458 29.700 0.047 0.000 0.750 85 E HN 0.437 nan 8.360 nan 0.000 0.452 86 L N 0.722 121.962 121.223 0.029 0.000 2.179 86 L HA -0.034 4.309 4.340 0.005 0.000 0.208 86 L C 1.822 178.692 176.870 -0.001 0.000 1.096 86 L CA 1.496 56.322 54.840 -0.023 0.000 0.779 86 L CB -0.181 41.828 42.059 -0.084 0.000 0.922 86 L HN -0.041 nan 8.230 nan 0.000 0.443 87 K N -0.122 120.295 120.400 0.027 0.000 1.987 87 K HA -0.171 4.152 4.320 0.005 0.000 0.216 87 K C -0.537 176.092 176.600 0.047 0.000 1.051 87 K CA 2.205 58.513 56.287 0.035 0.000 0.942 87 K CB -1.178 31.345 32.500 0.039 0.000 0.722 87 K HN 0.306 nan 8.250 nan 0.000 0.444 88 P HA -0.150 nan 4.420 nan 0.000 0.223 88 P C 1.342 178.698 177.300 0.093 0.000 1.151 88 P CA 0.943 64.084 63.100 0.068 0.000 0.787 88 P CB 0.112 31.850 31.700 0.063 0.000 0.788 89 L N 0.493 121.758 121.223 0.071 0.000 2.044 89 L HA 0.016 4.359 4.340 0.005 0.000 0.205 89 L C 2.562 179.491 176.870 0.098 0.000 1.075 89 L CA 1.930 56.803 54.840 0.057 0.000 0.747 89 L CB -1.578 40.475 42.059 -0.010 0.000 0.903 89 L HN -0.099 nan 8.230 nan 0.000 0.435 90 A N -0.645 122.218 122.820 0.073 0.000 1.892 90 A HA -0.345 3.978 4.320 0.005 0.000 0.218 90 A C 2.274 180.027 177.584 0.281 0.000 1.188 90 A CA 2.140 54.285 52.037 0.180 0.000 0.631 90 A CB -0.905 18.138 19.000 0.072 0.000 0.822 90 A HN 0.657 nan 8.150 nan 0.000 0.447 91 Q N 0.839 120.738 119.800 0.166 0.000 2.045 91 Q HA -0.206 4.137 4.340 0.005 0.000 0.206 91 Q C 2.118 178.180 176.000 0.104 0.000 0.991 91 Q CA 3.308 59.180 55.803 0.116 0.000 0.851 91 Q CB -0.479 28.305 28.738 0.077 0.000 0.911 91 Q HN 0.716 nan 8.270 nan 0.000 0.418 92 S N -1.259 114.542 115.700 0.167 0.000 2.406 92 S HA -0.121 4.352 4.470 0.005 0.000 0.228 92 S C 1.409 176.079 174.600 0.117 0.000 1.020 92 S CA 0.971 59.252 58.200 0.136 0.000 0.965 92 S CB -0.520 62.808 63.200 0.214 0.000 0.798 92 S HN 0.577 nan 8.310 nan 0.000 0.488 93 H N 1.269 120.397 119.070 0.096 0.000 2.555 93 H HA 0.513 5.072 4.556 0.005 0.000 0.269 93 H C 1.882 177.086 175.328 -0.206 0.000 0.988 93 H CA 0.521 56.622 56.048 0.089 0.000 1.178 93 H CB -0.138 29.799 29.762 0.292 0.000 1.373 93 H HN 0.599 nan 8.280 nan 0.000 0.588 94 A N -0.550 122.162 122.820 -0.180 0.000 2.303 94 A HA 0.127 4.450 4.320 0.005 0.000 0.217 94 A C 1.819 179.076 177.584 -0.546 0.000 1.205 94 A CA 0.923 52.605 52.037 -0.592 0.000 0.875 94 A CB 0.113 19.002 19.000 -0.185 0.000 0.910 94 A HN 0.480 nan 8.150 nan 0.000 0.501 95 T N -3.179 111.162 114.554 -0.355 0.000 3.400 95 T HA 0.152 4.505 4.350 0.005 0.000 0.228 95 T C 1.774 176.279 174.700 -0.324 0.000 0.992 95 T CA 0.718 62.646 62.100 -0.286 0.000 1.222 95 T CB -0.276 68.496 68.868 -0.160 0.000 1.236 95 T HN 0.095 nan 8.240 nan 0.000 0.357 96 K N 0.967 121.167 120.400 -0.333 0.000 1.991 96 K HA -0.102 4.221 4.320 0.005 0.000 0.212 96 K C 0.175 176.359 176.600 -0.694 0.000 1.049 96 K CA 1.268 57.252 56.287 -0.505 0.000 0.932 96 K CB -0.105 32.069 32.500 -0.543 0.000 0.717 96 K HN 0.514 nan 8.250 nan 0.000 0.441 97 H N 0.451 119.342 119.070 -0.298 0.000 2.505 97 H HA 0.273 4.832 4.556 0.005 0.000 0.338 97 H C -0.913 174.157 175.328 -0.430 0.000 1.057 97 H CA -0.602 55.232 56.048 -0.357 0.000 1.202 97 H CB 1.595 31.087 29.762 -0.449 0.000 1.466 97 H HN 0.037 nan 8.280 nan 0.000 0.499 98 K N 3.985 124.173 120.400 -0.352 0.000 2.299 98 K HA 0.274 4.597 4.320 0.005 0.000 0.268 98 K C -0.355 176.052 176.600 -0.322 0.000 1.075 98 K CA -0.642 55.226 56.287 -0.699 0.000 0.936 98 K CB 0.948 32.941 32.500 -0.845 0.000 1.228 98 K HN 0.359 nan 8.250 nan 0.000 0.454 99 I N 5.690 126.187 120.570 -0.122 0.000 2.306 99 I HA 0.240 4.413 4.170 0.005 0.000 0.288 99 I C -2.226 174.076 176.117 0.307 0.000 1.036 99 I CA -3.327 58.068 61.300 0.158 0.000 1.221 99 I CB 0.463 38.656 38.000 0.322 0.000 1.385 99 I HN 0.199 nan 8.210 nan 0.000 0.472 100 P HA 0.083 nan 4.420 nan 0.000 0.266 100 P C 1.320 178.625 177.300 0.008 0.000 1.193 100 P CA -0.172 62.859 63.100 -0.115 0.000 0.770 100 P CB 1.093 32.445 31.700 -0.580 0.000 0.836 101 I N 2.036 122.613 120.570 0.012 0.000 2.286 101 I HA -0.198 3.976 4.170 0.005 0.000 0.248 101 I C 2.085 178.136 176.117 -0.110 0.000 1.115 101 I CA 1.643 62.936 61.300 -0.012 0.000 1.392 101 I CB -1.045 36.911 38.000 -0.072 0.000 1.065 101 I HN 0.547 nan 8.210 nan 0.000 0.418 102 K N 0.260 120.536 120.400 -0.207 0.000 2.103 102 K HA -0.233 4.090 4.320 0.005 0.000 0.207 102 K C 2.183 178.400 176.600 -0.638 0.000 1.048 102 K CA 1.578 57.624 56.287 -0.402 0.000 0.930 102 K CB -0.095 32.191 32.500 -0.357 0.000 0.716 102 K HN 0.159 nan 8.250 nan 0.000 0.444 103 Y N 0.832 120.844 120.300 -0.480 0.000 2.373 103 Y HA -0.062 4.491 4.550 0.005 0.000 0.293 103 Y C 1.950 177.811 175.900 -0.065 0.000 1.129 103 Y CA 0.445 58.371 58.100 -0.289 0.000 1.226 103 Y CB -0.396 38.103 38.460 0.064 0.000 1.000 103 Y HN 0.030 nan 8.280 nan 0.000 0.549 104 L N -0.407 120.907 121.223 0.152 0.000 2.141 104 L HA -0.169 4.174 4.340 0.005 0.000 0.209 104 L C 2.448 179.395 176.870 0.129 0.000 1.094 104 L CA 1.349 56.302 54.840 0.188 0.000 0.763 104 L CB -0.380 41.766 42.059 0.144 0.000 0.908 104 L HN 0.200 nan 8.230 nan 0.000 0.437 105 E N 0.338 120.530 120.200 -0.013 0.000 2.072 105 E HA -0.197 4.156 4.350 0.005 0.000 0.191 105 E C 2.245 178.923 176.600 0.129 0.000 0.985 105 E CA 1.199 57.605 56.400 0.011 0.000 0.801 105 E CB 0.054 29.711 29.700 -0.072 0.000 0.750 105 E HN 0.316 nan 8.360 nan 0.000 0.452 106 F N 0.952 120.912 119.950 0.016 0.000 2.126 106 F HA -0.154 4.379 4.527 0.010 0.000 0.299 106 F C 2.416 178.231 175.800 0.024 0.000 1.096 106 F CA 0.669 58.606 58.000 -0.105 0.000 1.255 106 F CB -0.860 37.911 39.000 -0.382 0.000 0.997 106 F HN 0.099 nan 8.300 nan 0.000 0.479 107 I N -1.059 119.675 120.570 0.273 0.000 2.546 107 I HA -0.221 3.952 4.170 0.005 0.000 0.255 107 I C 2.260 178.488 176.117 0.184 0.000 1.163 107 I CA 0.735 62.158 61.300 0.205 0.000 1.457 107 I CB -0.198 37.929 38.000 0.213 0.000 1.092 107 I HN -0.012 nan 8.210 nan 0.000 0.434 108 S N 0.747 116.562 115.700 0.193 0.000 2.356 108 S HA -0.209 4.265 4.470 0.005 0.000 0.223 108 S C 1.544 176.253 174.600 0.182 0.000 1.032 108 S CA 1.670 59.975 58.200 0.175 0.000 1.005 108 S CB -0.335 62.970 63.200 0.175 0.000 0.867 108 S HN 0.509 nan 8.310 nan 0.000 0.449 109 D N 1.557 122.075 120.400 0.195 0.000 2.117 109 D HA -0.009 4.634 4.640 0.005 0.000 0.197 109 D C 2.130 178.547 176.300 0.196 0.000 0.987 109 D CA 1.191 55.311 54.000 0.199 0.000 0.829 109 D CB -0.483 40.446 40.800 0.215 0.000 0.961 109 D HN 0.372 nan 8.370 nan 0.000 0.460 110 A N 0.724 123.647 122.820 0.172 0.000 1.877 110 A HA -0.162 4.161 4.320 0.005 0.000 0.216 110 A C 2.381 180.056 177.584 0.152 0.000 1.186 110 A CA 1.013 53.131 52.037 0.135 0.000 0.620 110 A CB -0.778 18.268 19.000 0.075 0.000 0.822 110 A HN 0.199 nan 8.150 nan 0.000 0.443 111 I N -0.350 120.307 120.570 0.145 0.000 2.118 111 I HA -0.318 3.855 4.170 0.005 0.000 0.241 111 I C 2.344 178.527 176.117 0.110 0.000 1.070 111 I CA 1.749 63.131 61.300 0.137 0.000 1.327 111 I CB -0.395 37.715 38.000 0.184 0.000 1.034 111 I HN 0.308 nan 8.210 nan 0.000 0.405 112 I N -0.201 120.475 120.570 0.177 0.000 2.208 112 I HA -0.358 3.815 4.170 0.005 0.000 0.245 112 I C 2.653 178.919 176.117 0.248 0.000 1.097 112 I CA 1.794 63.245 61.300 0.253 0.000 1.363 112 I CB -0.557 37.638 38.000 0.325 0.000 1.051 112 I HN 0.318 nan 8.210 nan 0.000 0.413 113 H N 0.488 119.639 119.070 0.135 0.000 2.293 113 H HA -0.146 4.415 4.556 0.008 0.000 0.300 113 H C 2.201 177.579 175.328 0.084 0.000 1.082 113 H CA 2.175 58.293 56.048 0.117 0.000 1.308 113 H CB -0.121 29.685 29.762 0.074 0.000 1.375 113 H HN 0.027 nan 8.280 nan 0.000 0.495 114 V N 0.951 120.930 119.914 0.107 0.000 2.332 114 V HA -0.289 3.834 4.120 0.005 0.000 0.248 114 V C 2.699 178.718 176.094 -0.125 0.000 1.055 114 V CA 1.966 64.256 62.300 -0.018 0.000 1.038 114 V CB -0.681 31.151 31.823 0.015 0.000 0.651 114 V HN 0.434 nan 8.190 nan 0.000 0.450 115 L N -0.732 120.390 121.223 -0.170 0.000 2.046 115 L HA -0.213 4.130 4.340 0.005 0.000 0.208 115 L C 2.642 179.377 176.870 -0.225 0.000 1.077 115 L CA 2.041 56.664 54.840 -0.362 0.000 0.747 115 L CB -0.918 40.522 42.059 -1.030 0.000 0.896 115 L HN 0.481 nan 8.230 nan 0.000 0.432 116 H N -0.761 118.261 119.070 -0.079 0.000 2.353 116 H HA -0.174 4.385 4.556 0.005 0.000 0.300 116 H C 2.448 177.752 175.328 -0.039 0.000 1.090 116 H CA 1.798 57.957 56.048 0.184 0.000 1.327 116 H CB 0.353 30.225 29.762 0.183 0.000 1.383 116 H HN 0.232 nan 8.280 nan 0.000 0.508 117 S N -0.110 115.490 115.700 -0.166 0.000 2.356 117 S HA -0.088 4.385 4.470 0.005 0.000 0.223 117 S C 2.024 176.456 174.600 -0.280 0.000 1.032 117 S CA 1.422 59.474 58.200 -0.245 0.000 1.005 117 S CB 0.058 63.091 63.200 -0.278 0.000 0.867 117 S HN 0.469 nan 8.310 nan 0.000 0.449 118 K N -0.840 119.343 120.400 -0.361 0.000 2.284 118 K HA 0.124 4.447 4.320 0.005 0.000 0.198 118 K C 0.087 176.228 176.600 -0.765 0.000 1.048 118 K CA 0.464 56.398 56.287 -0.588 0.000 0.987 118 K CB 0.213 32.219 32.500 -0.823 0.000 0.800 118 K HN 0.410 nan 8.250 nan 0.000 0.486 119 H N 0.005 119.026 119.070 -0.082 0.000 2.624 119 H HA 0.164 4.724 4.556 0.005 0.000 0.233 119 H C -2.170 173.164 175.328 0.011 0.000 1.376 119 H CA -1.762 54.267 56.048 -0.031 0.000 1.137 119 H CB 0.695 30.444 29.762 -0.021 0.000 1.867 119 H HN 0.037 nan 8.280 nan 0.000 0.547 120 P HA -0.139 nan 4.420 nan 0.000 0.216 120 P C 1.839 179.172 177.300 0.056 0.000 1.150 120 P CA 1.330 64.412 63.100 -0.029 0.000 0.843 120 P CB -0.029 31.592 31.700 -0.132 0.000 0.787 121 G N -0.296 108.540 108.800 0.061 0.000 2.471 121 G HA2 -0.172 3.791 3.960 0.005 0.000 0.219 121 G HA3 -0.172 3.791 3.960 0.005 0.000 0.219 121 G C 1.147 176.103 174.900 0.093 0.000 1.125 121 G CA 0.613 45.751 45.100 0.064 0.000 0.775 121 G HN 0.246 nan 8.290 nan 0.000 0.548 122 D N -1.207 119.283 120.400 0.149 0.000 2.431 122 D HA 0.139 4.782 4.640 0.005 0.000 0.213 122 D C -0.490 175.984 176.300 0.290 0.000 1.130 122 D CA -0.252 53.846 54.000 0.163 0.000 0.834 122 D CB 0.581 41.445 40.800 0.107 0.000 0.985 122 D HN 0.238 nan 8.370 nan 0.000 0.504 123 F N 1.216 121.204 119.950 0.064 0.000 2.576 123 F HA 0.349 4.879 4.527 0.005 0.000 0.365 123 F C 0.733 176.583 175.800 0.083 0.000 1.506 123 F CA -0.750 57.300 58.000 0.083 0.000 1.113 123 F CB 0.506 39.574 39.000 0.114 0.000 1.293 123 F HN -0.239 nan 8.300 nan 0.000 0.540 124 G N 0.433 109.227 108.800 -0.011 0.000 2.516 124 G HA2 0.372 4.335 3.960 0.005 0.000 0.276 124 G HA3 0.372 4.335 3.960 0.005 0.000 0.276 124 G C 1.181 175.980 174.900 -0.169 0.000 1.390 124 G CA 0.022 45.091 45.100 -0.051 0.000 1.050 124 G HN 0.457 nan 8.290 nan 0.000 0.519 125 A N -0.615 122.143 122.820 -0.103 0.000 1.884 125 A HA -0.170 4.153 4.320 0.005 0.000 0.219 125 A C 2.014 179.506 177.584 -0.154 0.000 1.197 125 A CA 2.408 54.371 52.037 -0.124 0.000 0.637 125 A CB -0.820 18.141 19.000 -0.065 0.000 0.827 125 A HN 0.651 nan 8.150 nan 0.000 0.450 126 D N -0.422 119.910 120.400 -0.114 0.000 2.104 126 D HA -0.107 4.536 4.640 0.005 0.000 0.194 126 D C 2.341 178.558 176.300 -0.138 0.000 0.994 126 D CA 1.590 55.529 54.000 -0.100 0.000 0.830 126 D CB -0.248 40.515 40.800 -0.061 0.000 0.959 126 D HN 0.449 nan 8.370 nan 0.000 0.452 127 A N 1.073 123.792 122.820 -0.168 0.000 1.883 127 A HA -0.254 4.069 4.320 0.005 0.000 0.217 127 A C 2.153 179.509 177.584 -0.380 0.000 1.186 127 A CA 1.842 53.774 52.037 -0.175 0.000 0.624 127 A CB -0.823 18.119 19.000 -0.096 0.000 0.822 127 A HN 0.233 nan 8.150 nan 0.000 0.444 128 Q N -0.754 118.569 119.800 -0.796 0.000 2.096 128 Q HA -0.154 4.189 4.340 0.005 0.000 0.204 128 Q C 2.028 177.876 176.000 -0.254 0.000 0.982 128 Q CA 1.823 57.141 55.803 -0.808 0.000 0.850 128 Q CB -0.525 27.767 28.738 -0.743 0.000 0.901 128 Q HN 0.616 nan 8.270 nan 0.000 0.422 129 G N -0.089 108.598 108.800 -0.187 0.000 2.402 129 G HA2 -0.213 3.750 3.960 0.005 0.000 0.216 129 G HA3 -0.213 3.750 3.960 0.005 0.000 0.216 129 G C 1.421 176.264 174.900 -0.094 0.000 1.162 129 G CA 0.769 45.805 45.100 -0.107 0.000 0.777 129 G HN 0.491 nan 8.290 nan 0.000 0.539 130 A N 0.342 123.097 122.820 -0.108 0.000 1.902 130 A HA 0.018 4.341 4.320 0.005 0.000 0.217 130 A C 2.313 179.845 177.584 -0.086 0.000 1.181 130 A CA 2.243 54.204 52.037 -0.126 0.000 0.623 130 A CB -0.367 18.564 19.000 -0.114 0.000 0.818 130 A HN 0.393 nan 8.150 nan 0.000 0.443 131 M N 0.123 119.749 119.600 0.044 0.000 2.132 131 M HA -0.086 4.397 4.480 0.005 0.000 0.263 131 M C 1.962 178.324 176.300 0.103 0.000 1.065 131 M CA 2.425 57.819 55.300 0.156 0.000 1.122 131 M CB -1.184 31.686 32.600 0.452 0.000 1.365 131 M HN 0.372 nan 8.290 nan 0.000 0.411 132 T N 0.851 115.457 114.554 0.086 0.000 2.624 132 T HA -0.247 4.106 4.350 0.005 0.000 0.268 132 T C 1.812 176.521 174.700 0.014 0.000 1.041 132 T CA 2.231 64.366 62.100 0.057 0.000 1.159 132 T CB -0.327 68.560 68.868 0.032 0.000 0.863 132 T HN 0.465 nan 8.240 nan 0.000 0.434 133 K N 0.871 121.243 120.400 -0.046 0.000 2.057 133 K HA 0.032 4.355 4.320 0.005 0.000 0.207 133 K C 2.687 179.232 176.600 -0.091 0.000 1.049 133 K CA 1.145 57.382 56.287 -0.084 0.000 0.931 133 K CB -0.316 32.091 32.500 -0.156 0.000 0.714 133 K HN 0.314 nan 8.250 nan 0.000 0.440 134 A N 1.315 124.050 122.820 -0.141 0.000 1.902 134 A HA -0.133 4.190 4.320 0.005 0.000 0.217 134 A C 2.071 179.710 177.584 0.092 0.000 1.181 134 A CA 1.311 53.294 52.037 -0.091 0.000 0.623 134 A CB -0.604 18.328 19.000 -0.112 0.000 0.818 134 A HN 0.168 nan 8.150 nan 0.000 0.443 135 L N -1.047 120.227 121.223 0.085 0.000 2.217 135 L HA -0.114 4.229 4.340 0.005 0.000 0.211 135 L C 2.423 179.408 176.870 0.191 0.000 1.107 135 L CA 1.098 56.032 54.840 0.157 0.000 0.783 135 L CB -0.564 41.569 42.059 0.123 0.000 0.919 135 L HN 0.448 nan 8.230 nan 0.000 0.442 136 E N 0.349 120.612 120.200 0.104 0.000 2.072 136 E HA -0.239 4.114 4.350 0.005 0.000 0.191 136 E C 2.084 178.721 176.600 0.060 0.000 0.985 136 E CA 1.027 57.466 56.400 0.065 0.000 0.801 136 E CB -0.070 29.647 29.700 0.029 0.000 0.750 136 E HN 0.254 nan 8.360 nan 0.000 0.452 137 L N 0.571 121.850 121.223 0.093 0.000 2.005 137 L HA -0.140 4.203 4.340 0.005 0.000 0.207 137 L C 2.116 179.076 176.870 0.150 0.000 1.072 137 L CA 1.550 56.465 54.840 0.125 0.000 0.744 137 L CB -0.644 41.529 42.059 0.190 0.000 0.895 137 L HN 0.103 nan 8.230 nan 0.000 0.433 138 F N 0.719 120.691 119.950 0.037 0.000 2.063 138 F HA -0.299 4.231 4.527 0.004 0.000 0.298 138 F C 2.564 178.291 175.800 -0.121 0.000 1.109 138 F CA 2.182 60.128 58.000 -0.091 0.000 1.212 138 F CB -0.402 38.537 39.000 -0.101 0.000 0.973 138 F HN 0.038 nan 8.300 nan 0.000 0.480 139 R N 0.111 120.459 120.500 -0.253 0.000 2.075 139 R HA -0.180 4.163 4.340 0.005 0.000 0.232 139 R C 2.311 178.407 176.300 -0.340 0.000 1.126 139 R CA 1.325 57.186 56.100 -0.399 0.000 0.963 139 R CB -0.905 29.326 30.300 -0.115 0.000 0.858 139 R HN 0.481 nan 8.270 nan 0.000 0.435 140 N N 0.842 119.431 118.700 -0.185 0.000 2.120 140 N HA -0.165 4.578 4.740 0.005 0.000 0.188 140 N C 0.879 176.289 175.510 -0.167 0.000 1.024 140 N CA 1.464 54.429 53.050 -0.141 0.000 0.852 140 N CB 0.038 38.486 38.487 -0.064 0.000 1.003 140 N HN 0.122 nan 8.380 nan 0.000 0.424 141 D N 0.762 121.065 120.400 -0.162 0.000 2.183 141 D HA -0.026 4.617 4.640 0.005 0.000 0.203 141 D C 2.030 178.165 176.300 -0.275 0.000 0.969 141 D CA 0.241 54.158 54.000 -0.137 0.000 0.842 141 D CB -0.068 40.732 40.800 0.000 0.000 0.957 141 D HN 0.297 nan 8.370 nan 0.000 0.484 142 I N 1.043 121.318 120.570 -0.492 0.000 2.252 142 I HA -0.194 3.979 4.170 0.005 0.000 0.245 142 I C 2.360 178.041 176.117 -0.726 0.000 1.102 142 I CA 0.681 61.578 61.300 -0.673 0.000 1.385 142 I CB -0.863 36.550 38.000 -0.978 0.000 1.064 142 I HN -0.099 nan 8.210 nan 0.000 0.414 143 A N 1.039 123.516 122.820 -0.572 0.000 1.908 143 A HA -0.206 4.117 4.320 0.005 0.000 0.218 143 A C 2.574 180.062 177.584 -0.161 0.000 1.181 143 A CA 2.157 53.984 52.037 -0.351 0.000 0.627 143 A CB -0.804 18.069 19.000 -0.212 0.000 0.818 143 A HN 0.437 nan 8.150 nan 0.000 0.445 144 A N -0.643 122.089 122.820 -0.146 0.000 1.940 144 A HA -0.165 4.158 4.320 0.005 0.000 0.219 144 A C 2.129 179.695 177.584 -0.029 0.000 1.176 144 A CA 1.868 53.863 52.037 -0.069 0.000 0.631 144 A CB -0.319 18.644 19.000 -0.062 0.000 0.814 144 A HN 0.391 nan 8.150 nan 0.000 0.446 145 K N -1.062 119.307 120.400 -0.052 0.000 2.031 145 K HA -0.071 4.252 4.320 0.005 0.000 0.205 145 K C 1.857 178.553 176.600 0.161 0.000 1.049 145 K CA 1.072 57.374 56.287 0.026 0.000 0.939 145 K CB -0.733 31.762 32.500 -0.008 0.000 0.717 145 K HN 0.543 nan 8.250 nan 0.000 0.438 146 Y N 1.945 122.250 120.300 0.008 0.000 2.096 146 Y HA -0.305 4.248 4.550 0.004 0.000 0.278 146 Y C 2.507 178.424 175.900 0.029 0.000 1.192 146 Y CA 1.504 59.642 58.100 0.064 0.000 1.143 146 Y CB -1.006 37.465 38.460 0.019 0.000 0.963 146 Y HN 0.086 nan 8.280 nan 0.000 0.505 147 K N 0.732 121.226 120.400 0.157 0.000 2.032 147 K HA -0.194 4.129 4.320 0.005 0.000 0.209 147 K C 1.851 178.487 176.600 0.060 0.000 1.048 147 K CA 2.026 58.352 56.287 0.065 0.000 0.927 147 K CB -0.385 32.128 32.500 0.022 0.000 0.712 147 K HN 0.391 nan 8.250 nan 0.000 0.441 148 E N 0.048 120.285 120.200 0.062 0.000 2.097 148 E HA -0.180 4.173 4.350 0.005 0.000 0.196 148 E C 1.824 178.459 176.600 0.058 0.000 1.000 148 E CA 1.573 58.003 56.400 0.049 0.000 0.804 148 E CB -0.202 29.524 29.700 0.044 0.000 0.740 148 E HN 0.283 nan 8.360 nan 0.000 0.454 149 L N -0.435 120.843 121.223 0.091 0.000 2.622 149 L HA 0.038 4.381 4.340 0.005 0.000 0.233 149 L C 1.400 178.312 176.870 0.070 0.000 1.156 149 L CA 0.494 55.384 54.840 0.083 0.000 0.866 149 L CB -0.148 41.982 42.059 0.119 0.000 0.980 149 L HN 0.342 nan 8.230 nan 0.000 0.448 150 G N -0.029 108.815 108.800 0.073 0.000 2.132 150 G HA2 -0.340 3.623 3.960 0.005 0.000 0.234 150 G HA3 -0.340 3.623 3.960 0.005 0.000 0.234 150 G C 0.093 175.054 174.900 0.102 0.000 0.989 150 G CA -0.209 44.926 45.100 0.059 0.000 0.676 150 G HN 0.317 nan 8.290 nan 0.000 0.522 151 F N 1.712 121.611 119.950 -0.086 0.000 2.361 151 F HA 0.578 5.107 4.527 0.003 0.000 0.364 151 F C 0.573 176.300 175.800 -0.121 0.000 1.117 151 F CA -1.078 56.822 58.000 -0.167 0.000 1.071 151 F CB 0.925 39.711 39.000 -0.357 0.000 1.188 151 F HN 0.069 nan 8.300 nan 0.000 0.464 152 Q N 5.675 125.242 119.800 -0.389 0.000 2.452 152 Q HA 0.224 4.567 4.340 0.005 0.000 0.230 152 Q C 0.508 175.967 176.000 -0.902 0.000 1.180 152 Q CA -0.420 55.111 55.803 -0.452 0.000 0.914 152 Q CB 1.115 29.721 28.738 -0.220 0.000 1.408 152 Q HN 0.905 nan 8.270 nan 0.000 0.520 153 G N 0.000 108.201 108.800 -0.998 0.000 5.446 153 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 153 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 153 G CA 0.000 44.497 45.100 -1.005 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925