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 1gvc_1_A DATA FIRST_RESID 94 DATA SEQUENCE SYYAVAVVKK GTDFMIKDLR GKTScHTGLG RSAGWNIPIG TLIHRGDIEW DATA SEQUENCE EGIESGSVEQ AVAKFFSASc VPGATTEQKL cRQcKGDAKT KcLRNAPYSG DATA SEQUENCE YSGAFQcLKD GKGDVAFVKH TTVQENAPEE KDEYELLcLD GTRQPVDSYK DATA SEQUENCE TcNWARV 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 94 S HA 0.000 nan 4.470 nan 0.000 0.327 94 S C 0.000 174.582 174.600 -0.029 0.000 1.055 94 S CA 0.000 58.129 58.200 -0.118 0.000 1.107 94 S CB 0.000 63.094 63.200 -0.177 0.000 0.593 95 Y N 0.712 120.905 120.300 -0.178 0.000 2.655 95 Y HA 0.835 5.384 4.550 -0.002 0.000 0.336 95 Y C -2.147 173.563 175.900 -0.317 0.000 1.154 95 Y CA -1.327 56.698 58.100 -0.125 0.000 1.055 95 Y CB 0.499 39.010 38.460 0.086 0.000 1.295 95 Y HN 0.532 nan 8.280 nan 0.000 0.465 96 Y N 1.376 121.859 120.300 0.306 0.000 2.331 96 Y HA 0.727 5.276 4.550 -0.002 0.000 0.338 96 Y C 0.248 176.388 175.900 0.399 0.000 0.992 96 Y CA -0.970 57.257 58.100 0.212 0.000 1.121 96 Y CB 1.816 40.318 38.460 0.070 0.000 1.184 96 Y HN 0.924 nan 8.280 nan 0.000 0.469 97 A N 3.623 126.739 122.820 0.493 0.000 2.409 97 A HA 0.621 4.940 4.320 -0.002 0.000 0.267 97 A C -0.240 177.523 177.584 0.298 0.000 1.127 97 A CA -0.341 51.937 52.037 0.403 0.000 0.795 97 A CB -0.300 18.913 19.000 0.355 0.000 1.061 97 A HN 0.753 nan 8.150 nan 0.000 0.502 98 V N -0.750 119.264 119.914 0.166 0.000 3.040 98 V HA 0.941 5.059 4.120 -0.002 0.000 0.312 98 V C -0.050 175.961 176.094 -0.137 0.000 1.115 98 V CA -0.538 61.800 62.300 0.064 0.000 0.998 98 V CB 1.655 33.564 31.823 0.145 0.000 1.042 98 V HN 1.586 nan 8.190 nan 0.000 0.433 99 A N 2.408 125.090 122.820 -0.230 0.000 2.267 99 A HA 0.798 5.116 4.320 -0.002 0.000 0.315 99 A C -0.516 176.981 177.584 -0.146 0.000 1.297 99 A CA -0.569 51.258 52.037 -0.349 0.000 0.865 99 A CB 0.793 19.544 19.000 -0.414 0.000 1.165 99 A HN 1.211 nan 8.150 nan 0.000 0.513 100 V N 3.602 123.415 119.914 -0.170 0.000 2.481 100 V HA 0.585 4.704 4.120 -0.002 0.000 0.286 100 V C 0.362 176.442 176.094 -0.023 0.000 1.042 100 V CA -0.233 62.048 62.300 -0.032 0.000 0.928 100 V CB 1.138 32.970 31.823 0.014 0.000 0.986 100 V HN 0.943 nan 8.190 nan 0.000 0.462 101 V N 1.679 121.631 119.914 0.064 0.000 3.141 101 V HA 0.680 4.799 4.120 -0.002 0.000 0.312 101 V C -0.531 175.631 176.094 0.113 0.000 1.157 101 V CA -1.280 61.053 62.300 0.055 0.000 1.041 101 V CB 2.116 33.898 31.823 -0.068 0.000 1.071 101 V HN 0.688 nan 8.190 nan 0.000 0.441 102 K N 0.863 121.281 120.400 0.031 0.000 2.144 102 K HA 0.385 4.704 4.320 -0.002 0.000 0.270 102 K C 0.651 177.172 176.600 -0.131 0.000 1.005 102 K CA -0.619 55.608 56.287 -0.101 0.000 0.932 102 K CB 1.466 33.892 32.500 -0.125 0.000 1.021 102 K HN 0.634 nan 8.250 nan 0.000 0.462 103 K N 1.166 121.461 120.400 -0.175 0.000 2.209 103 K HA -0.119 4.200 4.320 -0.002 0.000 0.204 103 K C 1.792 178.328 176.600 -0.107 0.000 1.048 103 K CA 1.371 57.583 56.287 -0.125 0.000 0.940 103 K CB -0.193 32.236 32.500 -0.119 0.000 0.729 103 K HN 0.860 nan 8.250 nan 0.000 0.451 104 G N 1.362 110.098 108.800 -0.106 0.000 2.498 104 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.219 104 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.219 104 G C 0.818 175.690 174.900 -0.047 0.000 1.119 104 G CA 1.107 46.166 45.100 -0.068 0.000 0.766 104 G HN 0.411 nan 8.290 nan 0.000 0.552 105 T N -3.801 110.712 114.554 -0.069 0.000 2.923 105 T HA 0.548 4.896 4.350 -0.002 0.000 0.281 105 T C 0.026 174.642 174.700 -0.141 0.000 0.995 105 T CA -0.576 61.491 62.100 -0.055 0.000 0.985 105 T CB 2.298 71.168 68.868 0.004 0.000 1.114 105 T HN -0.060 nan 8.240 nan 0.000 0.548 106 D N -0.647 119.693 120.400 -0.100 0.000 2.516 106 D HA 0.173 4.812 4.640 -0.002 0.000 0.241 106 D C -0.001 176.259 176.300 -0.067 0.000 1.246 106 D CA -0.086 53.858 54.000 -0.093 0.000 0.808 106 D CB 0.400 41.195 40.800 -0.008 0.000 1.147 106 D HN 0.615 nan 8.370 nan 0.000 0.527 107 F N 1.068 121.040 119.950 0.037 0.000 2.459 107 F HA 0.413 4.939 4.527 -0.002 0.000 0.346 107 F C 0.405 176.249 175.800 0.072 0.000 1.128 107 F CA -0.440 57.591 58.000 0.051 0.000 1.268 107 F CB 0.409 39.443 39.000 0.056 0.000 1.161 107 F HN -0.367 nan 8.300 nan 0.000 0.583 108 M N 3.590 123.342 119.600 0.254 0.000 2.872 108 M HA 0.316 4.795 4.480 -0.002 0.000 0.290 108 M C 1.440 177.933 176.300 0.322 0.000 1.180 108 M CA -0.918 54.498 55.300 0.193 0.000 0.839 108 M CB 1.277 33.944 32.600 0.113 0.000 1.667 108 M HN 0.963 nan 8.290 nan 0.000 0.512 109 I N 1.390 122.118 120.570 0.264 0.000 2.335 109 I HA -0.309 3.859 4.170 -0.002 0.000 0.251 109 I C 2.116 178.382 176.117 0.248 0.000 1.129 109 I CA 1.673 63.155 61.300 0.305 0.000 1.402 109 I CB -0.073 38.035 38.000 0.181 0.000 1.069 109 I HN 0.679 nan 8.210 nan 0.000 0.424 110 K N -0.464 120.038 120.400 0.169 0.000 2.439 110 K HA -0.098 4.221 4.320 -0.002 0.000 0.197 110 K C 0.392 177.085 176.600 0.154 0.000 1.041 110 K CA 1.145 57.513 56.287 0.135 0.000 0.970 110 K CB -0.148 32.402 32.500 0.083 0.000 0.773 110 K HN 0.329 nan 8.250 nan 0.000 0.479 111 D N 1.078 121.592 120.400 0.191 0.000 2.463 111 D HA 0.100 4.739 4.640 -0.002 0.000 0.224 111 D C 1.166 177.516 176.300 0.084 0.000 1.174 111 D CA -0.020 54.065 54.000 0.143 0.000 0.829 111 D CB 0.438 41.355 40.800 0.195 0.000 0.993 111 D HN 0.205 nan 8.370 nan 0.000 0.497 112 L N 0.079 121.393 121.223 0.152 0.000 2.313 112 L HA 0.028 4.367 4.340 -0.002 0.000 0.214 112 L C 1.485 178.153 176.870 -0.337 0.000 1.119 112 L CA 0.194 55.088 54.840 0.089 0.000 0.809 112 L CB 0.010 42.351 42.059 0.469 0.000 0.933 112 L HN -0.095 nan 8.230 nan 0.000 0.449 113 R N 0.642 120.800 120.500 -0.569 0.000 2.504 113 R HA 0.034 4.373 4.340 -0.002 0.000 0.291 113 R C 1.039 177.018 176.300 -0.535 0.000 0.974 113 R CA 1.044 56.525 56.100 -1.032 0.000 1.077 113 R CB 0.100 30.076 30.300 -0.539 0.000 0.926 113 R HN 0.329 nan 8.270 nan 0.000 0.407 114 G N 2.942 111.438 108.800 -0.507 0.000 2.179 114 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.260 114 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.260 114 G C -0.143 174.675 174.900 -0.137 0.000 0.977 114 G CA 0.296 45.259 45.100 -0.229 0.000 0.641 114 G HN 0.538 nan 8.290 nan 0.000 0.533 115 K N 1.059 121.382 120.400 -0.129 0.000 2.117 115 K HA 0.601 4.920 4.320 -0.002 0.000 0.240 115 K C 0.898 177.539 176.600 0.068 0.000 1.031 115 K CA 0.444 56.671 56.287 -0.100 0.000 0.909 115 K CB 0.324 32.658 32.500 -0.277 0.000 1.097 115 K HN 0.523 nan 8.250 nan 0.000 0.492 116 T N -2.304 112.234 114.554 -0.027 0.000 2.929 116 T HA 0.564 4.913 4.350 -0.002 0.000 0.284 116 T C 0.014 174.616 174.700 -0.163 0.000 1.014 116 T CA -0.836 61.242 62.100 -0.037 0.000 1.051 116 T CB 1.114 69.964 68.868 -0.029 0.000 1.028 116 T HN 0.493 nan 8.240 nan 0.000 0.485 117 S N -0.005 115.546 115.700 -0.248 0.000 2.549 117 S HA 0.660 5.128 4.470 -0.002 0.000 0.280 117 S C -0.905 173.599 174.600 -0.161 0.000 1.109 117 S CA -0.991 56.983 58.200 -0.377 0.000 0.905 117 S CB 0.783 63.464 63.200 -0.865 0.000 1.081 117 S HN 0.990 nan 8.310 nan 0.000 0.477 118 c N 3.400 121.839 118.600 -0.268 0.000 2.345 118 c HA 0.716 5.285 4.570 -0.002 0.000 0.323 118 c C -0.270 173.711 174.090 -0.182 0.000 1.276 118 c CA -0.492 55.752 56.329 -0.142 0.000 1.543 118 c CB -0.253 42.115 42.510 -0.235 0.000 2.211 118 c HN 0.923 nan 8.230 nan 0.000 0.493 119 H N 0.906 120.018 119.070 0.070 0.000 2.690 119 H HA 0.262 4.817 4.556 -0.002 0.000 0.368 119 H C 0.828 176.187 175.328 0.053 0.000 1.150 119 H CA -0.105 56.031 56.048 0.146 0.000 1.174 119 H CB 2.088 31.998 29.762 0.247 0.000 1.684 119 H HN 0.694 nan 8.280 nan 0.000 0.538 120 T N -0.130 114.498 114.554 0.123 0.000 2.821 120 T HA 0.129 4.478 4.350 -0.002 0.000 0.267 120 T C 0.994 175.674 174.700 -0.035 0.000 1.046 120 T CA 0.736 62.813 62.100 -0.038 0.000 1.139 120 T CB 0.160 68.885 68.868 -0.237 0.000 0.871 120 T HN 0.804 nan 8.240 nan 0.000 0.454 121 G N 0.311 109.116 108.800 0.008 0.000 2.361 121 G HA2 0.410 4.369 3.960 -0.002 0.000 0.299 121 G HA3 0.410 4.369 3.960 -0.002 0.000 0.299 121 G C -1.631 173.165 174.900 -0.173 0.000 1.544 121 G CA -0.875 44.179 45.100 -0.078 0.000 0.860 121 G HN 0.434 nan 8.290 nan 0.000 0.610 122 L N 1.533 122.530 121.223 -0.378 0.000 2.559 122 L HA 0.442 4.781 4.340 -0.002 0.000 0.274 122 L C 1.617 178.173 176.870 -0.522 0.000 1.205 122 L CA 2.611 56.992 54.840 -0.766 0.000 0.907 122 L CB 0.566 42.219 42.059 -0.675 0.000 1.153 122 L HN 2.351 nan 8.230 nan 0.000 0.490 123 G N 3.268 111.712 108.800 -0.594 0.000 2.179 123 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.260 123 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.260 123 G C 0.624 175.542 174.900 0.030 0.000 0.977 123 G CA 0.398 45.408 45.100 -0.150 0.000 0.641 123 G HN 0.668 nan 8.290 nan 0.000 0.533 124 R N 0.381 120.914 120.500 0.055 0.000 2.543 124 R HA 0.649 4.988 4.340 -0.002 0.000 0.268 124 R C 1.428 177.833 176.300 0.176 0.000 1.067 124 R CA -0.017 56.132 56.100 0.081 0.000 1.142 124 R CB 0.738 31.035 30.300 -0.006 0.000 1.110 124 R HN 0.130 nan 8.270 nan 0.000 0.549 125 S N 1.049 116.858 115.700 0.181 0.000 2.343 125 S HA -0.160 4.309 4.470 -0.002 0.000 0.212 125 S C 1.933 176.682 174.600 0.249 0.000 1.033 125 S CA 1.440 59.773 58.200 0.222 0.000 1.004 125 S CB -0.313 63.044 63.200 0.262 0.000 0.977 125 S HN 0.757 nan 8.310 nan 0.000 0.427 126 A N 0.997 124.014 122.820 0.327 0.000 1.969 126 A HA 0.144 4.463 4.320 -0.002 0.000 0.218 126 A C 2.156 179.870 177.584 0.217 0.000 1.169 126 A CA 1.596 53.823 52.037 0.316 0.000 0.635 126 A CB -1.051 18.198 19.000 0.415 0.000 0.810 126 A HN 0.538 nan 8.150 nan 0.000 0.445 127 G N -3.172 105.748 108.800 0.199 0.000 2.623 127 G HA2 0.065 4.024 3.960 -0.002 0.000 0.214 127 G HA3 0.065 4.024 3.960 -0.002 0.000 0.214 127 G C 1.102 176.237 174.900 0.392 0.000 1.138 127 G CA 0.848 46.093 45.100 0.241 0.000 0.794 127 G HN 0.630 nan 8.290 nan 0.000 0.535 128 W N -0.474 120.865 121.300 0.064 0.000 5.441 128 W HA 0.041 4.700 4.660 -0.002 0.000 0.169 128 W C 1.161 177.676 176.519 -0.007 0.000 1.574 128 W CA 0.194 57.556 57.345 0.029 0.000 2.017 128 W CB -0.333 29.122 29.460 -0.008 0.000 0.678 128 W HN 0.046 nan 8.180 nan 0.000 1.088 129 N N 1.884 120.706 118.700 0.204 0.000 2.104 129 N HA -0.171 4.568 4.740 -0.002 0.000 0.190 129 N C 1.612 177.118 175.510 -0.006 0.000 1.024 129 N CA 2.502 55.597 53.050 0.075 0.000 0.853 129 N CB -0.747 37.827 38.487 0.146 0.000 1.008 129 N HN 0.257 nan 8.380 nan 0.000 0.424 130 I N 1.307 121.909 120.570 0.053 0.000 2.162 130 I HA -0.134 4.035 4.170 -0.002 0.000 0.238 130 I C -0.709 175.462 176.117 0.089 0.000 1.076 130 I CA 0.953 62.310 61.300 0.096 0.000 1.353 130 I CB -1.101 37.003 38.000 0.173 0.000 1.063 130 I HN 0.132 nan 8.210 nan 0.000 0.408 131 P HA -0.142 nan 4.420 nan 0.000 0.216 131 P C 1.818 179.032 177.300 -0.143 0.000 1.153 131 P CA 1.556 64.572 63.100 -0.141 0.000 0.848 131 P CB -0.041 31.025 31.700 -1.057 0.000 0.787 132 I N 0.367 120.711 120.570 -0.377 0.000 2.252 132 I HA -0.083 4.086 4.170 -0.002 0.000 0.245 132 I C 2.717 178.674 176.117 -0.268 0.000 1.102 132 I CA 1.603 62.624 61.300 -0.466 0.000 1.385 132 I CB -2.283 35.139 38.000 -0.964 0.000 1.064 132 I HN 0.007 nan 8.210 nan 0.000 0.414 133 G N 0.080 108.772 108.800 -0.180 0.000 2.422 133 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.218 133 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.218 133 G C 1.694 176.603 174.900 0.016 0.000 1.146 133 G CA 1.360 46.423 45.100 -0.061 0.000 0.769 133 G HN 0.325 nan 8.290 nan 0.000 0.547 134 T N 1.194 115.783 114.554 0.058 0.000 2.746 134 T HA -0.015 4.334 4.350 -0.002 0.000 0.267 134 T C 2.410 177.117 174.700 0.011 0.000 1.039 134 T CA 0.842 62.995 62.100 0.089 0.000 1.142 134 T CB -0.171 68.794 68.868 0.161 0.000 0.866 134 T HN 0.151 nan 8.240 nan 0.000 0.444 135 L N 0.151 121.356 121.223 -0.030 0.000 2.156 135 L HA 0.073 4.412 4.340 -0.002 0.000 0.208 135 L C 2.351 179.114 176.870 -0.179 0.000 1.095 135 L CA 0.927 55.675 54.840 -0.153 0.000 0.770 135 L CB -0.432 41.459 42.059 -0.280 0.000 0.914 135 L HN 0.257 nan 8.230 nan 0.000 0.439 136 I N -0.847 119.656 120.570 -0.113 0.000 2.493 136 I HA -0.308 3.861 4.170 -0.002 0.000 0.254 136 I C 2.474 178.619 176.117 0.046 0.000 1.160 136 I CA 1.153 62.434 61.300 -0.031 0.000 1.445 136 I CB -0.310 37.714 38.000 0.039 0.000 1.086 136 I HN 0.406 nan 8.210 nan 0.000 0.433 137 H N 1.563 120.600 119.070 -0.054 0.000 2.547 137 H HA 0.080 4.635 4.556 -0.002 0.000 0.272 137 H C 1.872 177.167 175.328 -0.055 0.000 0.971 137 H CA 0.207 56.231 56.048 -0.039 0.000 1.245 137 H CB 0.387 30.131 29.762 -0.031 0.000 1.440 137 H HN 0.279 nan 8.280 nan 0.000 0.540 138 R N -0.025 120.332 120.500 -0.238 0.000 2.240 138 R HA 0.092 4.430 4.340 -0.002 0.000 0.203 138 R C 1.300 177.496 176.300 -0.172 0.000 1.011 138 R CA 0.651 56.587 56.100 -0.272 0.000 1.007 138 R CB 0.431 30.613 30.300 -0.197 0.000 0.911 138 R HN 0.403 nan 8.270 nan 0.000 0.468 139 G N 1.357 110.081 108.800 -0.126 0.000 2.157 139 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.239 139 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.239 139 G C 0.247 175.097 174.900 -0.084 0.000 0.982 139 G CA 0.338 45.389 45.100 -0.083 0.000 0.650 139 G HN 0.272 nan 8.290 nan 0.000 0.527 140 D N 0.014 120.329 120.400 -0.143 0.000 2.194 140 D HA 0.098 4.737 4.640 -0.002 0.000 0.204 140 D C 1.449 177.555 176.300 -0.323 0.000 0.964 140 D CA 0.743 54.642 54.000 -0.168 0.000 0.846 140 D CB 0.305 40.973 40.800 -0.221 0.000 0.962 140 D HN 0.543 nan 8.370 nan 0.000 0.490 141 I N 1.792 122.115 120.570 -0.411 0.000 2.328 141 I HA 0.121 4.289 4.170 -0.002 0.000 0.287 141 I C -0.187 175.881 176.117 -0.081 0.000 1.012 141 I CA -0.414 60.678 61.300 -0.347 0.000 1.195 141 I CB 1.266 38.979 38.000 -0.479 0.000 1.350 141 I HN -0.315 nan 8.210 nan 0.000 0.464 142 E N 6.072 126.277 120.200 0.008 0.000 2.070 142 E HA 0.147 4.496 4.350 -0.002 0.000 0.282 142 E C -1.307 175.406 176.600 0.189 0.000 1.104 142 E CA -0.161 56.283 56.400 0.073 0.000 0.876 142 E CB 0.802 30.534 29.700 0.053 0.000 1.055 142 E HN 0.393 nan 8.360 nan 0.000 0.401 143 W N 2.947 124.222 121.300 -0.042 0.000 3.097 143 W HA 0.217 4.876 4.660 -0.002 0.000 0.335 143 W C -0.070 176.437 176.519 -0.019 0.000 1.114 143 W CA -0.538 56.792 57.345 -0.024 0.000 1.231 143 W CB 1.320 30.764 29.460 -0.028 0.000 1.388 143 W HN 0.343 nan 8.180 nan 0.000 0.485 144 E N 2.945 122.869 120.200 -0.461 0.000 2.434 144 E HA 0.403 4.751 4.350 -0.002 0.000 0.207 144 E C 0.722 176.887 176.600 -0.726 0.000 0.929 144 E CA 0.450 56.604 56.400 -0.411 0.000 1.001 144 E CB 1.551 31.105 29.700 -0.243 0.000 1.016 144 E HN 0.517 nan 8.360 nan 0.000 0.502 145 G N 1.319 109.301 108.800 -1.363 0.000 2.328 145 G HA2 0.192 4.150 3.960 -0.002 0.000 0.295 145 G HA3 0.192 4.150 3.960 -0.002 0.000 0.295 145 G C 0.051 174.298 174.900 -1.089 0.000 1.413 145 G CA -0.456 43.856 45.100 -1.313 0.000 0.817 145 G HN 0.075 nan 8.290 nan 0.000 0.546 146 I N -1.666 118.710 120.570 -0.323 0.000 3.334 146 I HA 0.233 4.401 4.170 -0.002 0.000 0.282 146 I C 0.450 176.656 176.117 0.149 0.000 1.313 146 I CA 0.154 61.614 61.300 0.267 0.000 1.396 146 I CB -0.369 37.809 38.000 0.298 0.000 1.054 146 I HN 0.385 nan 8.210 nan 0.000 0.495 147 E N 2.290 122.497 120.200 0.012 0.000 2.734 147 E HA -0.060 4.289 4.350 -0.002 0.000 0.235 147 E C 0.862 177.507 176.600 0.075 0.000 1.107 147 E CA 0.554 56.970 56.400 0.027 0.000 0.951 147 E CB 0.028 29.718 29.700 -0.016 0.000 0.955 147 E HN 0.527 nan 8.360 nan 0.000 0.515 148 S N 1.425 117.173 115.700 0.080 0.000 2.632 148 S HA -0.249 4.219 4.470 -0.002 0.000 0.259 148 S C 1.130 175.809 174.600 0.132 0.000 1.315 148 S CA 0.940 59.192 58.200 0.086 0.000 1.535 148 S CB -1.254 61.985 63.200 0.064 0.000 1.985 148 S HN 0.885 nan 8.310 nan 0.000 0.699 149 G N 1.493 110.405 108.800 0.187 0.000 2.115 149 G HA2 0.292 4.251 3.960 -0.002 0.000 0.244 149 G HA3 0.292 4.251 3.960 -0.002 0.000 0.244 149 G C -0.218 174.892 174.900 0.349 0.000 1.105 149 G CA 0.791 46.095 45.100 0.341 0.000 0.893 149 G HN 0.479 nan 8.290 nan 0.000 0.443 150 S N 1.165 117.005 115.700 0.232 0.000 2.472 150 S HA 0.352 4.821 4.470 -0.002 0.000 0.303 150 S C 1.282 175.810 174.600 -0.120 0.000 1.099 150 S CA -0.863 57.376 58.200 0.066 0.000 1.077 150 S CB 1.805 65.035 63.200 0.050 0.000 1.031 150 S HN 0.377 nan 8.310 nan 0.000 0.487 151 V N 4.557 124.273 119.914 -0.330 0.000 2.427 151 V HA -0.086 4.033 4.120 -0.002 0.000 0.248 151 V C 2.302 178.342 176.094 -0.090 0.000 1.051 151 V CA 1.635 63.643 62.300 -0.487 0.000 1.048 151 V CB -0.648 30.901 31.823 -0.456 0.000 0.666 151 V HN 0.872 nan 8.190 nan 0.000 0.456 152 E N -0.214 120.014 120.200 0.047 0.000 2.097 152 E HA -0.331 4.018 4.350 -0.002 0.000 0.196 152 E C 2.312 178.968 176.600 0.093 0.000 1.000 152 E CA 1.745 58.221 56.400 0.127 0.000 0.804 152 E CB -0.085 29.640 29.700 0.042 0.000 0.740 152 E HN 0.619 nan 8.360 nan 0.000 0.454 153 Q N -0.215 119.618 119.800 0.056 0.000 2.079 153 Q HA -0.131 4.208 4.340 -0.002 0.000 0.200 153 Q C 2.040 178.088 176.000 0.080 0.000 0.974 153 Q CA 1.434 57.280 55.803 0.072 0.000 0.840 153 Q CB -0.070 28.716 28.738 0.080 0.000 0.898 153 Q HN 0.257 nan 8.270 nan 0.000 0.430 154 A N -0.566 122.285 122.820 0.052 0.000 1.969 154 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 154 A C 2.130 179.746 177.584 0.052 0.000 1.169 154 A CA 1.324 53.394 52.037 0.056 0.000 0.635 154 A CB -0.422 18.588 19.000 0.016 0.000 0.810 154 A HN 0.281 nan 8.150 nan 0.000 0.445 155 V N -0.464 119.484 119.914 0.056 0.000 2.488 155 V HA -0.124 3.994 4.120 -0.002 0.000 0.246 155 V C 2.942 179.176 176.094 0.233 0.000 1.046 155 V CA 1.558 63.932 62.300 0.122 0.000 1.053 155 V CB -0.931 30.976 31.823 0.141 0.000 0.679 155 V HN 0.573 nan 8.190 nan 0.000 0.458 156 A N -0.420 122.515 122.820 0.192 0.000 2.067 156 A HA -0.164 4.155 4.320 -0.002 0.000 0.219 156 A C 2.215 179.888 177.584 0.148 0.000 1.158 156 A CA 1.367 53.512 52.037 0.180 0.000 0.661 156 A CB -0.316 18.761 19.000 0.129 0.000 0.801 156 A HN 0.530 nan 8.150 nan 0.000 0.452 157 K N -2.049 118.431 120.400 0.134 0.000 2.305 157 K HA 0.063 4.382 4.320 -0.002 0.000 0.199 157 K C 1.503 178.170 176.600 0.111 0.000 1.047 157 K CA 0.824 57.176 56.287 0.108 0.000 0.976 157 K CB -0.092 32.469 32.500 0.102 0.000 0.765 157 K HN 0.550 nan 8.250 nan 0.000 0.474 158 F N 0.864 120.774 119.950 -0.066 0.000 2.164 158 F HA 0.138 4.664 4.527 -0.002 0.000 0.287 158 F C 0.400 176.066 175.800 -0.223 0.000 1.086 158 F CA 0.183 58.060 58.000 -0.204 0.000 1.249 158 F CB 0.139 38.921 39.000 -0.364 0.000 1.059 158 F HN -0.282 nan 8.300 nan 0.000 0.490 159 F N 1.177 121.171 119.950 0.072 0.000 2.389 159 F HA 0.190 4.716 4.527 -0.002 0.000 0.337 159 F C 1.914 177.703 175.800 -0.018 0.000 1.112 159 F CA -0.032 57.954 58.000 -0.023 0.000 1.192 159 F CB 0.714 39.806 39.000 0.152 0.000 1.185 159 F HN 0.015 nan 8.300 nan 0.000 0.552 160 S N 1.057 116.842 115.700 0.140 0.000 2.402 160 S HA 0.369 4.838 4.470 -0.002 0.000 0.229 160 S C 0.572 175.233 174.600 0.103 0.000 1.021 160 S CA 0.491 58.735 58.200 0.074 0.000 0.974 160 S CB -0.225 62.990 63.200 0.025 0.000 0.800 160 S HN 0.880 nan 8.310 nan 0.000 0.484 161 A N -0.525 122.376 122.820 0.135 0.000 2.583 161 A HA 0.714 5.032 4.320 -0.002 0.000 0.292 161 A C -0.729 176.920 177.584 0.108 0.000 1.045 161 A CA -0.577 51.527 52.037 0.111 0.000 0.672 161 A CB 0.822 19.862 19.000 0.068 0.000 1.283 161 A HN 0.335 nan 8.150 nan 0.000 0.419 162 S N -1.226 114.535 115.700 0.102 0.000 2.688 162 S HA 0.698 5.167 4.470 -0.002 0.000 0.275 162 S C -1.313 173.351 174.600 0.108 0.000 1.175 162 S CA -0.335 57.924 58.200 0.098 0.000 0.818 162 S CB 1.427 64.712 63.200 0.141 0.000 1.157 162 S HN 1.822 nan 8.310 nan 0.000 0.482 163 c N 2.207 120.894 118.600 0.145 0.000 2.346 163 c HA 0.803 5.372 4.570 -0.002 0.000 0.326 163 c C -1.065 173.121 174.090 0.160 0.000 1.224 163 c CA -0.116 56.299 56.329 0.144 0.000 1.408 163 c CB -0.823 41.802 42.510 0.192 0.000 2.089 163 c HN 0.612 nan 8.230 nan 0.000 0.456 164 V N 8.303 128.255 119.914 0.064 0.000 2.383 164 V HA 0.299 4.418 4.120 -0.002 0.000 0.264 164 V C -2.273 173.776 176.094 -0.075 0.000 1.001 164 V CA -1.158 61.130 62.300 -0.020 0.000 0.828 164 V CB 1.051 32.780 31.823 -0.156 0.000 1.069 164 V HN 0.740 nan 8.190 nan 0.000 0.451 165 P HA 0.187 nan 4.420 nan 0.000 0.260 165 P C 1.136 178.363 177.300 -0.121 0.000 1.172 165 P CA 1.753 64.820 63.100 -0.055 0.000 0.760 165 P CB 0.539 32.225 31.700 -0.024 0.000 0.773 166 G N 2.058 110.786 108.800 -0.119 0.000 2.176 166 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.232 166 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.232 166 G C 0.420 175.207 174.900 -0.189 0.000 0.986 166 G CA -0.103 44.907 45.100 -0.152 0.000 0.643 166 G HN 0.829 nan 8.290 nan 0.000 0.522 167 A N 0.393 123.099 122.820 -0.191 0.000 2.498 167 A HA 0.634 4.953 4.320 -0.002 0.000 0.239 167 A C 1.543 179.052 177.584 -0.124 0.000 1.068 167 A CA 1.748 53.667 52.037 -0.196 0.000 0.766 167 A CB 0.339 19.246 19.000 -0.155 0.000 1.003 167 A HN 1.490 nan 8.150 nan 0.000 0.497 168 T N -2.461 112.025 114.554 -0.113 0.000 2.999 168 T HA 0.050 4.399 4.350 -0.002 0.000 0.247 168 T C 1.225 175.897 174.700 -0.046 0.000 1.012 168 T CA 1.127 63.182 62.100 -0.074 0.000 1.048 168 T CB -0.186 68.637 68.868 -0.075 0.000 1.020 168 T HN 0.981 nan 8.240 nan 0.000 0.478 169 T N -1.494 113.037 114.554 -0.039 0.000 2.958 169 T HA 0.300 4.649 4.350 -0.002 0.000 0.256 169 T C 0.216 174.915 174.700 -0.001 0.000 0.983 169 T CA -0.277 61.814 62.100 -0.015 0.000 0.924 169 T CB 0.301 69.166 68.868 -0.006 0.000 1.136 169 T HN 0.134 nan 8.240 nan 0.000 0.506 170 E N 2.094 122.294 120.200 -0.000 0.000 2.102 170 E HA 0.320 4.669 4.350 -0.002 0.000 0.263 170 E C 0.264 176.875 176.600 0.018 0.000 0.894 170 E CA -0.419 55.993 56.400 0.020 0.000 0.746 170 E CB 1.712 31.438 29.700 0.043 0.000 1.129 170 E HN 0.187 nan 8.360 nan 0.000 0.416 171 Q N 1.431 121.241 119.800 0.018 0.000 2.291 171 Q HA -0.119 4.220 4.340 -0.002 0.000 0.206 171 Q C 1.485 177.502 176.000 0.028 0.000 0.976 171 Q CA 0.962 56.774 55.803 0.016 0.000 0.875 171 Q CB 0.083 28.829 28.738 0.013 0.000 0.927 171 Q HN 0.393 nan 8.270 nan 0.000 0.450 172 K N 0.273 120.699 120.400 0.043 0.000 2.148 172 K HA -0.016 4.303 4.320 -0.002 0.000 0.204 172 K C 1.780 178.423 176.600 0.072 0.000 1.050 172 K CA 0.496 56.819 56.287 0.060 0.000 0.942 172 K CB 0.052 32.599 32.500 0.078 0.000 0.724 172 K HN 0.178 nan 8.250 nan 0.000 0.446 173 L N -0.073 121.190 121.223 0.066 0.000 2.551 173 L HA -0.119 4.220 4.340 -0.002 0.000 0.228 173 L C 1.426 178.319 176.870 0.039 0.000 1.153 173 L CA 0.246 55.124 54.840 0.063 0.000 0.851 173 L CB 0.018 42.100 42.059 0.038 0.000 0.959 173 L HN 0.288 nan 8.230 nan 0.000 0.451 174 c N -1.819 116.799 118.600 0.031 0.000 3.392 174 c HA 0.102 4.671 4.570 -0.002 0.000 0.301 174 c C 2.584 176.694 174.090 0.033 0.000 1.354 174 c CA -0.516 55.827 56.329 0.023 0.000 1.732 174 c CB -0.232 42.278 42.510 0.001 0.000 2.269 174 c HN 0.435 nan 8.230 nan 0.000 0.673 175 R N 1.101 121.626 120.500 0.042 0.000 2.120 175 R HA -0.118 4.221 4.340 -0.002 0.000 0.234 175 R C 1.611 177.940 176.300 0.049 0.000 1.123 175 R CA 1.276 57.399 56.100 0.039 0.000 0.975 175 R CB 0.052 30.378 30.300 0.042 0.000 0.866 175 R HN 0.463 nan 8.270 nan 0.000 0.446 176 Q N -0.601 119.242 119.800 0.073 0.000 2.360 176 Q HA 0.074 4.413 4.340 -0.002 0.000 0.202 176 Q C 0.338 176.440 176.000 0.171 0.000 0.915 176 Q CA 0.077 55.941 55.803 0.102 0.000 0.943 176 Q CB 0.317 29.109 28.738 0.089 0.000 1.064 176 Q HN 0.282 nan 8.270 nan 0.000 0.511 177 c N 2.300 120.972 118.600 0.120 0.000 2.662 177 c HA 0.197 4.766 4.570 -0.002 0.000 0.420 177 c C 0.993 175.004 174.090 -0.131 0.000 1.314 177 c CA -0.670 55.709 56.329 0.084 0.000 1.963 177 c CB -0.128 42.398 42.510 0.027 0.000 2.686 177 c HN 0.246 nan 8.230 nan 0.000 0.609 178 K N 1.589 121.652 120.400 -0.562 0.000 2.172 178 K HA 0.600 4.919 4.320 -0.002 0.000 0.276 178 K C 0.374 176.746 176.600 -0.380 0.000 1.013 178 K CA 0.447 56.368 56.287 -0.609 0.000 0.913 178 K CB 0.636 32.432 32.500 -1.173 0.000 1.055 178 K HN 1.072 nan 8.250 nan 0.000 0.461 179 G N 2.464 111.130 108.800 -0.224 0.000 2.340 179 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.282 179 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.282 179 G C -1.618 173.224 174.900 -0.096 0.000 1.312 179 G CA -0.903 44.106 45.100 -0.151 0.000 0.942 179 G HN 0.597 nan 8.290 nan 0.000 0.495 180 D N 0.379 120.735 120.400 -0.074 0.000 2.344 180 D HA 0.505 5.144 4.640 -0.002 0.000 0.244 180 D C 1.718 177.990 176.300 -0.047 0.000 1.134 180 D CA 0.478 54.447 54.000 -0.053 0.000 0.930 180 D CB 1.518 42.292 40.800 -0.043 0.000 1.175 180 D HN 0.747 nan 8.370 nan 0.000 0.437 181 A N 2.295 125.093 122.820 -0.036 0.000 1.997 181 A HA -0.251 4.068 4.320 -0.002 0.000 0.221 181 A C 1.644 179.211 177.584 -0.028 0.000 1.172 181 A CA 1.702 53.721 52.037 -0.030 0.000 0.645 181 A CB -0.175 18.811 19.000 -0.023 0.000 0.813 181 A HN 0.517 nan 8.150 nan 0.000 0.454 182 K N -1.800 118.582 120.400 -0.029 0.000 2.354 182 K HA 0.049 4.368 4.320 -0.002 0.000 0.194 182 K C 1.138 177.719 176.600 -0.032 0.000 1.038 182 K CA 1.007 57.278 56.287 -0.027 0.000 1.052 182 K CB 0.416 32.902 32.500 -0.024 0.000 0.861 182 K HN 0.650 nan 8.250 nan 0.000 0.535 183 T N -1.691 112.841 114.554 -0.038 0.000 3.043 183 T HA 0.061 4.410 4.350 -0.002 0.000 0.272 183 T C 1.456 176.127 174.700 -0.049 0.000 0.990 183 T CA -0.398 61.678 62.100 -0.041 0.000 0.897 183 T CB 0.154 68.998 68.868 -0.040 0.000 1.111 183 T HN 0.121 nan 8.240 nan 0.000 0.529 184 K N 0.380 120.746 120.400 -0.056 0.000 2.281 184 K HA 0.009 4.328 4.320 -0.002 0.000 0.203 184 K C 1.662 178.230 176.600 -0.053 0.000 1.046 184 K CA 1.097 57.340 56.287 -0.073 0.000 0.938 184 K CB -0.512 31.940 32.500 -0.080 0.000 0.737 184 K HN 0.365 nan 8.250 nan 0.000 0.458 185 c N 1.751 120.327 118.600 -0.041 0.000 3.000 185 c HA 0.414 4.983 4.570 -0.002 0.000 0.286 185 c C 0.461 174.525 174.090 -0.044 0.000 1.343 185 c CA -1.001 55.307 56.329 -0.035 0.000 1.742 185 c CB -1.226 41.265 42.510 -0.033 0.000 2.200 185 c HN 0.358 nan 8.230 nan 0.000 0.621 186 L N 0.681 121.878 121.223 -0.043 0.000 2.472 186 L HA 0.293 4.632 4.340 -0.002 0.000 0.260 186 L C 1.692 178.534 176.870 -0.047 0.000 1.209 186 L CA -0.147 54.665 54.840 -0.046 0.000 0.817 186 L CB 0.166 42.200 42.059 -0.040 0.000 1.106 186 L HN 0.103 nan 8.230 nan 0.000 0.479 187 R N 0.991 121.459 120.500 -0.054 0.000 2.280 187 R HA -0.082 4.257 4.340 -0.002 0.000 0.207 187 R C 0.645 176.920 176.300 -0.042 0.000 1.043 187 R CA 0.770 56.836 56.100 -0.058 0.000 1.006 187 R CB -0.121 30.137 30.300 -0.069 0.000 0.885 187 R HN 0.705 nan 8.270 nan 0.000 0.467 188 N N -0.671 118.009 118.700 -0.034 0.000 2.401 188 N HA 0.094 4.833 4.740 -0.002 0.000 0.264 188 N C -0.580 174.919 175.510 -0.020 0.000 1.238 188 N CA -0.237 52.799 53.050 -0.024 0.000 0.889 188 N CB 0.551 39.024 38.487 -0.022 0.000 1.196 188 N HN -0.039 nan 8.380 nan 0.000 0.511 189 A N 1.057 123.865 122.820 -0.020 0.000 2.296 189 A HA 0.473 4.791 4.320 -0.002 0.000 0.264 189 A C -1.068 176.507 177.584 -0.014 0.000 1.097 189 A CA -1.091 50.928 52.037 -0.029 0.000 0.811 189 A CB 0.123 19.101 19.000 -0.036 0.000 1.072 189 A HN 0.100 nan 8.150 nan 0.000 0.495 190 P HA -0.179 nan 4.420 nan 0.000 0.216 190 P C 0.346 177.723 177.300 0.128 0.000 1.154 190 P CA 1.602 64.680 63.100 -0.036 0.000 0.865 190 P CB -0.049 31.539 31.700 -0.186 0.000 0.789 191 Y N -0.760 119.531 120.300 -0.014 0.000 2.495 191 Y HA 0.180 4.730 4.550 -0.001 0.000 0.293 191 Y C 1.293 177.185 175.900 -0.014 0.000 1.186 191 Y CA -1.028 57.065 58.100 -0.012 0.000 1.266 191 Y CB -1.342 37.110 38.460 -0.013 0.000 1.101 191 Y HN -0.039 nan 8.280 nan 0.000 0.517 192 S N -0.708 115.061 115.700 0.116 0.000 2.632 192 S HA 0.687 5.156 4.470 -0.002 0.000 0.267 192 S C 0.706 175.311 174.600 0.008 0.000 1.276 192 S CA 0.025 58.246 58.200 0.036 0.000 0.998 192 S CB 1.603 64.803 63.200 -0.000 0.000 0.953 192 S HN 0.676 nan 8.310 nan 0.000 0.547 193 G N 0.720 109.479 108.800 -0.068 0.000 2.795 193 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.664 193 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.664 193 G C -0.112 174.719 174.900 -0.114 0.000 1.381 193 G CA 0.085 45.104 45.100 -0.134 0.000 0.853 193 G HN 0.849 nan 8.290 nan 0.000 0.545 194 Y N 0.555 120.837 120.300 -0.029 0.000 2.145 194 Y HA -0.082 4.467 4.550 -0.002 0.000 0.286 194 Y C 3.372 179.256 175.900 -0.025 0.000 1.145 194 Y CA 2.192 60.259 58.100 -0.054 0.000 1.148 194 Y CB -0.654 37.731 38.460 -0.126 0.000 0.981 194 Y HN 0.483 nan 8.280 nan 0.000 0.507 195 S N -0.147 115.641 115.700 0.145 0.000 2.368 195 S HA -0.176 4.293 4.470 -0.002 0.000 0.225 195 S C 2.391 177.065 174.600 0.124 0.000 1.030 195 S CA 1.267 59.533 58.200 0.109 0.000 0.999 195 S CB -1.009 62.236 63.200 0.075 0.000 0.844 195 S HN 0.674 nan 8.310 nan 0.000 0.459 196 G N 1.047 109.903 108.800 0.093 0.000 2.408 196 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.217 196 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.217 196 G C 1.544 176.433 174.900 -0.017 0.000 1.150 196 G CA 0.834 45.997 45.100 0.104 0.000 0.776 196 G HN 0.567 nan 8.290 nan 0.000 0.542 197 A N 0.456 123.265 122.820 -0.017 0.000 1.902 197 A HA 0.069 4.388 4.320 -0.002 0.000 0.217 197 A C 2.150 179.641 177.584 -0.155 0.000 1.181 197 A CA 1.530 53.511 52.037 -0.094 0.000 0.623 197 A CB -0.543 18.436 19.000 -0.035 0.000 0.818 197 A HN 0.414 nan 8.150 nan 0.000 0.443 198 F N 0.559 120.403 119.950 -0.177 0.000 2.171 198 F HA -0.163 4.363 4.527 -0.002 0.000 0.300 198 F C 2.297 177.963 175.800 -0.223 0.000 1.090 198 F CA 2.141 60.016 58.000 -0.209 0.000 1.293 198 F CB -0.294 38.590 39.000 -0.195 0.000 1.013 198 F HN 0.309 nan 8.300 nan 0.000 0.486 199 Q N -0.098 119.544 119.800 -0.262 0.000 2.167 199 Q HA -0.185 4.154 4.340 -0.002 0.000 0.202 199 Q C 2.498 178.161 176.000 -0.562 0.000 0.970 199 Q CA 1.872 57.484 55.803 -0.318 0.000 0.855 199 Q CB -1.039 27.683 28.738 -0.026 0.000 0.911 199 Q HN 0.577 nan 8.270 nan 0.000 0.438 200 c N -0.636 117.413 118.600 -0.918 0.000 2.429 200 c HA -0.094 4.475 4.570 -0.002 0.000 0.277 200 c C 2.459 176.225 174.090 -0.541 0.000 1.262 200 c CA 1.017 56.660 56.329 -1.143 0.000 1.733 200 c CB -1.226 40.619 42.510 -1.107 0.000 2.010 200 c HN 0.700 nan 8.230 nan 0.000 0.483 201 L N 1.653 122.587 121.223 -0.482 0.000 2.027 201 L HA -0.029 4.310 4.340 -0.002 0.000 0.206 201 L C 2.602 179.288 176.870 -0.307 0.000 1.074 201 L CA 2.520 57.152 54.840 -0.346 0.000 0.745 201 L CB -1.087 40.766 42.059 -0.344 0.000 0.898 201 L HN 0.422 nan 8.230 nan 0.000 0.433 202 K N -0.627 119.477 120.400 -0.494 0.000 2.074 202 K HA -0.231 4.088 4.320 -0.002 0.000 0.209 202 K C 1.518 178.027 176.600 -0.151 0.000 1.048 202 K CA 2.021 58.121 56.287 -0.312 0.000 0.926 202 K CB -0.222 32.008 32.500 -0.450 0.000 0.713 202 K HN 0.364 nan 8.250 nan 0.000 0.444 203 D N -0.678 119.628 120.400 -0.156 0.000 2.371 203 D HA 0.003 4.642 4.640 -0.002 0.000 0.221 203 D C 0.801 177.079 176.300 -0.038 0.000 0.986 203 D CA 1.198 55.168 54.000 -0.049 0.000 0.899 203 D CB 0.171 40.994 40.800 0.038 0.000 0.902 203 D HN 0.562 nan 8.370 nan 0.000 0.530 204 G N 1.050 109.804 108.800 -0.077 0.000 2.160 204 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.244 204 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.244 204 G C 0.866 175.745 174.900 -0.035 0.000 1.022 204 G CA 0.273 45.344 45.100 -0.049 0.000 0.741 204 G HN 0.369 nan 8.290 nan 0.000 0.508 205 K N -0.261 120.106 120.400 -0.055 0.000 2.374 205 K HA 0.441 4.760 4.320 -0.002 0.000 0.196 205 K C 1.163 177.733 176.600 -0.049 0.000 1.023 205 K CA 0.556 56.837 56.287 -0.010 0.000 1.103 205 K CB 0.858 33.414 32.500 0.094 0.000 0.848 205 K HN 0.621 nan 8.250 nan 0.000 0.528 206 G N -0.204 108.539 108.800 -0.095 0.000 2.720 206 G HA2 0.100 4.059 3.960 -0.002 0.000 0.295 206 G HA3 0.100 4.059 3.960 -0.002 0.000 0.295 206 G C -0.946 173.900 174.900 -0.091 0.000 1.437 206 G CA -0.549 44.485 45.100 -0.111 0.000 0.886 206 G HN -0.132 nan 8.290 nan 0.000 0.509 207 D N -0.725 119.632 120.400 -0.073 0.000 2.346 207 D HA 0.105 4.744 4.640 -0.002 0.000 0.206 207 D C 0.557 176.906 176.300 0.081 0.000 1.001 207 D CA 0.745 54.763 54.000 0.030 0.000 0.871 207 D CB 1.633 42.413 40.800 -0.035 0.000 0.943 207 D HN 0.244 nan 8.370 nan 0.000 0.518 208 V N -0.130 119.717 119.914 -0.112 0.000 2.932 208 V HA 0.675 4.794 4.120 -0.002 0.000 0.307 208 V C -1.841 173.940 176.094 -0.522 0.000 1.147 208 V CA -0.787 61.356 62.300 -0.261 0.000 0.951 208 V CB 2.106 33.765 31.823 -0.273 0.000 1.031 208 V HN 0.018 nan 8.190 nan 0.000 0.426 209 A N 5.465 127.942 122.820 -0.571 0.000 2.356 209 A HA 0.876 5.195 4.320 -0.002 0.000 0.310 209 A C -1.386 175.807 177.584 -0.652 0.000 1.075 209 A CA -0.377 51.343 52.037 -0.529 0.000 0.746 209 A CB 1.082 19.927 19.000 -0.258 0.000 1.221 209 A HN 0.745 nan 8.150 nan 0.000 0.443 210 F N 2.876 122.665 119.950 -0.268 0.000 2.335 210 F HA 0.486 5.011 4.527 -0.002 0.000 0.365 210 F C 0.743 176.485 175.800 -0.097 0.000 1.122 210 F CA -0.166 57.687 58.000 -0.246 0.000 1.151 210 F CB 1.200 40.017 39.000 -0.304 0.000 1.282 210 F HN 0.544 nan 8.300 nan 0.000 0.513 211 V N 0.217 120.175 119.914 0.073 0.000 3.149 211 V HA 0.705 4.824 4.120 -0.002 0.000 0.310 211 V C -0.691 175.475 176.094 0.119 0.000 1.353 211 V CA -1.289 61.092 62.300 0.135 0.000 1.040 211 V CB 1.813 33.684 31.823 0.080 0.000 1.136 211 V HN 0.494 nan 8.190 nan 0.000 0.477 212 K N -0.674 119.728 120.400 0.004 0.000 2.316 212 K HA 0.526 4.845 4.320 -0.002 0.000 0.234 212 K C 0.991 177.518 176.600 -0.122 0.000 1.054 212 K CA -0.049 56.192 56.287 -0.076 0.000 0.879 212 K CB 0.838 33.035 32.500 -0.506 0.000 1.252 212 K HN 0.888 nan 8.250 nan 0.000 0.471 213 H N -0.718 118.265 119.070 -0.146 0.000 2.546 213 H HA -0.035 4.520 4.556 -0.002 0.000 0.277 213 H C 0.659 175.779 175.328 -0.348 0.000 1.004 213 H CA 1.513 57.395 56.048 -0.277 0.000 1.231 213 H CB -0.360 29.061 29.762 -0.568 0.000 1.382 213 H HN 0.762 nan 8.280 nan 0.000 0.580 214 T N -2.771 111.308 114.554 -0.791 0.000 3.086 214 T HA 0.072 4.421 4.350 -0.002 0.000 0.250 214 T C 1.577 176.016 174.700 -0.433 0.000 1.074 214 T CA 0.420 62.160 62.100 -0.600 0.000 0.988 214 T CB -0.194 68.280 68.868 -0.657 0.000 0.988 214 T HN 0.201 nan 8.240 nan 0.000 0.530 215 T N 2.258 116.563 114.554 -0.415 0.000 2.746 215 T HA -0.053 4.296 4.350 -0.002 0.000 0.267 215 T C 2.063 176.411 174.700 -0.586 0.000 1.039 215 T CA 1.163 63.015 62.100 -0.413 0.000 1.142 215 T CB -0.440 68.251 68.868 -0.295 0.000 0.866 215 T HN 0.250 nan 8.240 nan 0.000 0.444 216 V N 1.334 120.906 119.914 -0.571 0.000 2.323 216 V HA -0.168 3.951 4.120 -0.002 0.000 0.244 216 V C 2.628 178.428 176.094 -0.491 0.000 1.041 216 V CA 1.798 63.644 62.300 -0.756 0.000 1.025 216 V CB -0.684 30.868 31.823 -0.451 0.000 0.656 216 V HN 0.392 nan 8.190 nan 0.000 0.451 217 Q N 0.594 120.212 119.800 -0.305 0.000 2.096 217 Q HA -0.271 4.068 4.340 -0.002 0.000 0.204 217 Q C 2.203 178.075 176.000 -0.213 0.000 0.982 217 Q CA 2.428 58.112 55.803 -0.198 0.000 0.850 217 Q CB -0.314 28.338 28.738 -0.143 0.000 0.901 217 Q HN 0.728 nan 8.270 nan 0.000 0.422 218 E N -1.009 119.031 120.200 -0.266 0.000 2.150 218 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 218 E C 1.079 177.555 176.600 -0.207 0.000 0.985 218 E CA 1.183 57.451 56.400 -0.220 0.000 0.814 218 E CB 0.123 29.680 29.700 -0.239 0.000 0.752 218 E HN 0.461 nan 8.360 nan 0.000 0.466 219 N N -0.955 117.560 118.700 -0.308 0.000 2.294 219 N HA 0.109 4.848 4.740 -0.002 0.000 0.186 219 N C -0.315 175.098 175.510 -0.163 0.000 1.107 219 N CA 0.604 53.509 53.050 -0.241 0.000 0.884 219 N CB 1.657 39.964 38.487 -0.300 0.000 1.030 219 N HN 0.028 nan 8.380 nan 0.000 0.482 220 A N 1.328 124.016 122.820 -0.220 0.000 3.292 220 A HA 0.295 4.614 4.320 -0.002 0.000 0.231 220 A C -1.927 175.638 177.584 -0.033 0.000 0.952 220 A CA -0.679 51.333 52.037 -0.041 0.000 1.044 220 A CB 0.583 19.642 19.000 0.097 0.000 1.236 220 A HN -0.126 nan 8.150 nan 0.000 0.525 221 P HA -0.162 nan 4.420 nan 0.000 0.220 221 P C 0.756 178.063 177.300 0.011 0.000 1.148 221 P CA 1.229 64.310 63.100 -0.032 0.000 0.803 221 P CB 0.356 32.034 31.700 -0.037 0.000 0.782 222 E N -0.406 119.812 120.200 0.029 0.000 2.489 222 E HA -0.006 4.343 4.350 -0.002 0.000 0.193 222 E C 0.712 177.354 176.600 0.070 0.000 1.057 222 E CA 0.167 56.593 56.400 0.042 0.000 0.866 222 E CB 0.083 29.804 29.700 0.035 0.000 0.916 222 E HN 0.440 nan 8.360 nan 0.000 0.500 223 E N -0.500 119.766 120.200 0.111 0.000 2.758 223 E HA 0.083 4.432 4.350 -0.002 0.000 0.215 223 E C 0.753 177.511 176.600 0.263 0.000 0.985 223 E CA -0.103 56.405 56.400 0.181 0.000 1.102 223 E CB 0.586 30.444 29.700 0.263 0.000 1.042 223 E HN 0.001 nan 8.360 nan 0.000 0.480 224 K N 1.498 122.004 120.400 0.176 0.000 2.152 224 K HA -0.168 4.151 4.320 -0.002 0.000 0.206 224 K C 1.619 178.341 176.600 0.203 0.000 1.048 224 K CA 1.681 58.084 56.287 0.193 0.000 0.933 224 K CB 0.011 32.564 32.500 0.088 0.000 0.721 224 K HN 0.204 nan 8.250 nan 0.000 0.447 225 D N 0.555 121.025 120.400 0.116 0.000 2.371 225 D HA -0.152 4.486 4.640 -0.002 0.000 0.221 225 D C 0.796 177.098 176.300 0.003 0.000 0.986 225 D CA 0.806 54.840 54.000 0.058 0.000 0.899 225 D CB -0.049 40.768 40.800 0.029 0.000 0.902 225 D HN 0.312 nan 8.370 nan 0.000 0.530 226 E N -1.090 119.089 120.200 -0.035 0.000 2.489 226 E HA 0.038 4.387 4.350 -0.002 0.000 0.193 226 E C -0.334 175.910 176.600 -0.592 0.000 1.057 226 E CA 0.136 56.354 56.400 -0.304 0.000 0.866 226 E CB 0.209 29.667 29.700 -0.403 0.000 0.916 226 E HN 0.373 nan 8.360 nan 0.000 0.500 227 Y N 0.417 120.742 120.300 0.042 0.000 2.598 227 Y HA 0.335 4.884 4.550 -0.002 0.000 0.340 227 Y C 0.372 176.287 175.900 0.025 0.000 1.038 227 Y CA -1.126 57.000 58.100 0.044 0.000 1.100 227 Y CB 1.500 40.024 38.460 0.108 0.000 1.281 227 Y HN -0.129 nan 8.280 nan 0.000 0.488 228 E N 0.214 120.520 120.200 0.176 0.000 2.456 228 E HA 0.685 5.034 4.350 -0.002 0.000 0.278 228 E C -2.054 174.606 176.600 0.100 0.000 1.034 228 E CA -1.062 55.401 56.400 0.105 0.000 0.846 228 E CB 1.903 31.625 29.700 0.038 0.000 1.460 228 E HN 0.485 nan 8.360 nan 0.000 0.463 229 L N 0.677 121.954 121.223 0.090 0.000 2.342 229 L HA 0.495 4.834 4.340 -0.002 0.000 0.271 229 L C -0.410 176.533 176.870 0.122 0.000 1.008 229 L CA -1.179 53.727 54.840 0.111 0.000 0.818 229 L CB 1.547 43.691 42.059 0.142 0.000 1.296 229 L HN 0.399 nan 8.230 nan 0.000 0.427 230 L N 1.959 123.294 121.223 0.188 0.000 2.257 230 L HA 0.358 4.696 4.340 -0.002 0.000 0.290 230 L C -0.504 176.620 176.870 0.423 0.000 1.044 230 L CA -0.380 54.623 54.840 0.271 0.000 0.810 230 L CB 1.181 43.461 42.059 0.368 0.000 1.193 230 L HN 0.729 nan 8.230 nan 0.000 0.425 231 c N 3.425 122.177 118.600 0.253 0.000 2.443 231 c HA 0.216 4.784 4.570 -0.002 0.000 0.369 231 c C 1.986 176.106 174.090 0.050 0.000 1.241 231 c CA -0.761 55.677 56.329 0.181 0.000 2.413 231 c CB 1.060 43.625 42.510 0.091 0.000 2.451 231 c HN 0.794 nan 8.230 nan 0.000 0.595 232 L N 1.434 122.593 121.223 -0.106 0.000 2.362 232 L HA -0.080 4.259 4.340 -0.002 0.000 0.219 232 L C 1.770 178.563 176.870 -0.128 0.000 1.134 232 L CA 1.271 55.953 54.840 -0.263 0.000 0.807 232 L CB -0.405 41.464 42.059 -0.317 0.000 0.927 232 L HN 0.819 nan 8.230 nan 0.000 0.447 233 D N -0.743 119.623 120.400 -0.057 0.000 2.325 233 D HA 0.058 4.696 4.640 -0.002 0.000 0.225 233 D C 1.304 177.597 176.300 -0.012 0.000 1.096 233 D CA 0.577 54.556 54.000 -0.035 0.000 0.844 233 D CB 0.196 40.983 40.800 -0.022 0.000 0.925 233 D HN 0.179 nan 8.370 nan 0.000 0.513 234 G N -0.093 108.709 108.800 0.003 0.000 2.132 234 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.234 234 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.234 234 G C 0.398 175.317 174.900 0.031 0.000 0.989 234 G CA 0.548 45.664 45.100 0.026 0.000 0.676 234 G HN 0.809 nan 8.290 nan 0.000 0.522 235 T N -2.928 111.645 114.554 0.032 0.000 2.807 235 T HA 0.837 5.186 4.350 -0.002 0.000 0.277 235 T C -0.116 174.606 174.700 0.037 0.000 1.006 235 T CA -0.852 61.262 62.100 0.025 0.000 1.006 235 T CB 2.276 71.153 68.868 0.015 0.000 1.274 235 T HN 0.393 nan 8.240 nan 0.000 0.569 236 R N 0.127 120.639 120.500 0.020 0.000 2.686 236 R HA 0.619 4.958 4.340 -0.002 0.000 0.286 236 R C -0.690 175.623 176.300 0.022 0.000 0.969 236 R CA -0.742 55.371 56.100 0.022 0.000 0.898 236 R CB 2.196 32.485 30.300 -0.017 0.000 1.183 236 R HN 0.657 nan 8.270 nan 0.000 0.456 237 Q N 1.418 121.240 119.800 0.037 0.000 2.495 237 Q HA 0.446 4.785 4.340 -0.002 0.000 0.287 237 Q C -2.560 173.464 176.000 0.040 0.000 1.078 237 Q CA -2.333 53.486 55.803 0.028 0.000 0.793 237 Q CB 2.685 31.436 28.738 0.022 0.000 1.459 237 Q HN 0.294 nan 8.270 nan 0.000 0.422 238 P HA -0.050 nan 4.420 nan 0.000 0.270 238 P C 0.521 177.866 177.300 0.076 0.000 1.223 238 P CA -0.025 63.104 63.100 0.047 0.000 0.785 238 P CB 0.598 32.315 31.700 0.028 0.000 0.923 239 V N 1.136 121.111 119.914 0.102 0.000 2.392 239 V HA -0.234 3.885 4.120 -0.002 0.000 0.249 239 V C 1.403 177.612 176.094 0.192 0.000 1.059 239 V CA 2.094 64.476 62.300 0.137 0.000 1.051 239 V CB -0.959 30.934 31.823 0.118 0.000 0.658 239 V HN 0.581 nan 8.190 nan 0.000 0.455 240 D N -0.383 120.098 120.400 0.135 0.000 2.371 240 D HA -0.030 4.609 4.640 -0.002 0.000 0.221 240 D C 1.766 178.030 176.300 -0.061 0.000 0.986 240 D CA 0.649 54.727 54.000 0.131 0.000 0.899 240 D CB 0.058 40.896 40.800 0.064 0.000 0.902 240 D HN 0.370 nan 8.370 nan 0.000 0.530 241 S N 0.419 116.089 115.700 -0.050 0.000 2.685 241 S HA 0.008 4.477 4.470 -0.002 0.000 0.240 241 S C 1.232 175.709 174.600 -0.205 0.000 0.967 241 S CA -0.558 57.542 58.200 -0.167 0.000 1.009 241 S CB -0.453 62.704 63.200 -0.073 0.000 0.776 241 S HN 0.405 nan 8.310 nan 0.000 0.467 242 Y N 1.746 122.020 120.300 -0.044 0.000 2.256 242 Y HA -0.053 4.496 4.550 -0.002 0.000 0.288 242 Y C 1.936 177.657 175.900 -0.298 0.000 1.155 242 Y CA 1.218 59.265 58.100 -0.089 0.000 1.203 242 Y CB -0.476 37.979 38.460 -0.009 0.000 0.980 242 Y HN 0.151 nan 8.280 nan 0.000 0.530 243 K N 0.915 120.866 120.400 -0.748 0.000 2.147 243 K HA -0.138 4.181 4.320 -0.002 0.000 0.205 243 K C 1.250 177.647 176.600 -0.338 0.000 1.049 243 K CA 1.785 57.686 56.287 -0.643 0.000 0.936 243 K CB -0.254 31.912 32.500 -0.556 0.000 0.722 243 K HN 0.599 nan 8.250 nan 0.000 0.446 244 T N -3.099 111.319 114.554 -0.227 0.000 3.129 244 T HA 0.163 4.512 4.350 -0.002 0.000 0.267 244 T C 0.191 174.867 174.700 -0.041 0.000 1.018 244 T CA -0.584 61.449 62.100 -0.112 0.000 0.903 244 T CB -0.103 68.706 68.868 -0.098 0.000 1.067 244 T HN 0.182 nan 8.240 nan 0.000 0.549 245 c N 3.155 121.749 118.600 -0.009 0.000 3.392 245 c HA 0.608 5.177 4.570 -0.002 0.000 0.217 245 c C -0.756 173.455 174.090 0.202 0.000 1.222 245 c CA -0.814 55.571 56.329 0.092 0.000 1.200 245 c CB -1.814 40.749 42.510 0.089 0.000 1.818 245 c HN 0.824 nan 8.230 nan 0.000 0.586 246 N N -0.785 118.053 118.700 0.230 0.000 2.405 246 N HA 0.653 5.392 4.740 -0.002 0.000 0.285 246 N C -0.202 175.610 175.510 0.503 0.000 1.262 246 N CA -0.775 52.505 53.050 0.383 0.000 0.773 246 N CB 0.695 39.360 38.487 0.297 0.000 1.490 246 N HN 0.183 nan 8.380 nan 0.000 0.486 247 W N 0.024 121.434 121.300 0.182 0.000 2.996 247 W HA 0.660 5.319 4.660 -0.001 0.000 0.270 247 W C 0.058 176.662 176.519 0.141 0.000 1.280 247 W CA 0.418 57.858 57.345 0.158 0.000 1.549 247 W CB -0.284 29.282 29.460 0.176 0.000 1.079 247 W HN 0.845 nan 8.180 nan 0.000 0.629 248 A N -0.181 122.870 122.820 0.386 0.000 2.550 248 A HA 0.574 4.893 4.320 -0.002 0.000 0.295 248 A C -1.303 176.431 177.584 0.250 0.000 1.001 248 A CA -1.029 51.161 52.037 0.255 0.000 0.660 248 A CB 0.670 19.788 19.000 0.196 0.000 1.308 248 A HN -0.021 nan 8.150 nan 0.000 0.426 249 R N 1.241 121.828 120.500 0.145 0.000 2.295 249 R HA 0.665 5.004 4.340 -0.002 0.000 0.324 249 R C -0.774 175.414 176.300 -0.186 0.000 0.968 249 R CA -0.304 55.778 56.100 -0.029 0.000 0.837 249 R CB 1.071 31.354 30.300 -0.028 0.000 1.133 249 R HN 0.634 nan 8.270 nan 0.000 0.450 250 V N 0.000 119.658 119.914 -0.426 0.000 2.409 250 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 250 V CA 0.000 61.992 62.300 -0.512 0.000 1.235 250 V CB 0.000 31.279 31.823 -0.907 0.000 1.184 250 V HN 0.000 nan 8.190 nan 0.000 0.556