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 2hd0_1_H DATA FIRST_RESID 1 DATA SEQUENCE GSHMXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXQASLLKV DATA SEQUENCE PYFVRVQGLL RICALARKIA GGHYVQMAII KLGALTGTYV YNHLTPLRDW DATA SEQUENCE AHNGLRDLAV AVEPVVFSRM ETKLITWGAD TAACGDIING LPVSARRGQE DATA SEQUENCE ILLGPADGMV SKGWRLL 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.949 174.900 0.081 0.000 0.946 1 G CA 0.000 45.154 45.100 0.091 0.000 0.502 2 S N -0.130 115.625 115.700 0.092 0.000 2.395 2 S HA -0.072 4.398 4.470 0.000 0.000 0.225 2 S C 1.995 176.640 174.600 0.075 0.000 1.027 2 S CA 1.883 60.130 58.200 0.078 0.000 0.965 2 S CB -0.398 62.849 63.200 0.079 0.000 0.812 2 S HN 0.540 nan 8.310 nan 0.000 0.482 3 H N 0.537 119.621 119.070 0.024 0.000 2.456 3 H HA 0.123 4.679 4.556 0.000 0.000 0.296 3 H C 0.799 176.129 175.328 0.003 0.000 1.079 3 H CA 1.221 57.276 56.048 0.012 0.000 1.322 3 H CB -0.051 29.717 29.762 0.009 0.000 1.388 3 H HN 0.281 nan 8.280 nan 0.000 0.538 95 A N 0.777 123.546 122.820 -0.085 0.000 2.704 95 A HA -0.154 4.166 4.320 0.000 0.000 0.299 95 A C 0.210 177.786 177.584 -0.014 0.000 1.507 95 A CA 1.058 53.045 52.037 -0.082 0.000 0.776 95 A CB -2.233 16.721 19.000 -0.077 0.000 1.027 95 A HN 0.688 nan 8.150 nan 0.000 0.475 96 S N -1.477 114.225 115.700 0.003 0.000 2.472 96 S HA 0.687 5.157 4.470 0.000 0.000 0.303 96 S C 0.609 175.215 174.600 0.010 0.000 1.099 96 S CA -0.517 57.696 58.200 0.022 0.000 1.077 96 S CB 1.386 64.617 63.200 0.051 0.000 1.031 96 S HN 0.603 nan 8.310 nan 0.000 0.487 97 L N 1.751 122.976 121.223 0.003 0.000 2.450 97 L HA 0.229 4.569 4.340 0.000 0.000 0.224 97 L C 0.354 177.227 176.870 0.004 0.000 1.149 97 L CA 1.228 56.068 54.840 -0.000 0.000 0.816 97 L CB -0.938 41.117 42.059 -0.007 0.000 0.932 97 L HN 0.649 nan 8.230 nan 0.000 0.449 98 L N -0.144 121.084 121.223 0.008 0.000 2.333 98 L HA 0.287 4.627 4.340 0.000 0.000 0.280 98 L C 0.347 177.230 176.870 0.022 0.000 1.004 98 L CA -0.542 54.304 54.840 0.010 0.000 0.820 98 L CB 1.430 43.490 42.059 0.001 0.000 1.247 98 L HN -0.061 nan 8.230 nan 0.000 0.416 99 K N 3.541 123.955 120.400 0.023 0.000 2.449 99 K HA 0.319 4.639 4.320 0.000 0.000 0.237 99 K C -0.978 175.642 176.600 0.034 0.000 1.265 99 K CA -0.082 56.224 56.287 0.032 0.000 1.193 99 K CB 0.025 32.542 32.500 0.029 0.000 1.515 99 K HN 0.246 nan 8.250 nan 0.000 0.259 100 V N 2.097 122.036 119.914 0.041 0.000 2.760 100 V HA 0.234 4.354 4.120 0.000 0.000 0.309 100 V C -2.401 173.735 176.094 0.070 0.000 1.077 100 V CA -2.524 59.801 62.300 0.042 0.000 0.910 100 V CB 2.029 33.863 31.823 0.019 0.000 1.008 100 V HN 0.358 nan 8.190 nan 0.000 0.424 101 P HA -0.031 nan 4.420 nan 0.000 0.264 101 P C 0.244 177.637 177.300 0.155 0.000 1.183 101 P CA 0.278 63.459 63.100 0.135 0.000 0.763 101 P CB 0.312 32.098 31.700 0.144 0.000 0.807 102 Y N 4.563 124.915 120.300 0.087 0.000 2.102 102 Y HA -0.294 4.256 4.550 0.000 0.000 0.280 102 Y C 1.980 177.923 175.900 0.070 0.000 1.178 102 Y CA 1.637 59.783 58.100 0.076 0.000 1.146 102 Y CB -1.007 37.507 38.460 0.090 0.000 0.968 102 Y HN 0.375 nan 8.280 nan 0.000 0.504 103 F N -0.093 119.794 119.950 -0.106 0.000 2.091 103 F HA -0.260 4.267 4.527 0.000 0.000 0.299 103 F C 2.102 177.781 175.800 -0.202 0.000 1.103 103 F CA 2.273 60.163 58.000 -0.184 0.000 1.228 103 F CB -0.748 38.227 39.000 -0.041 0.000 0.984 103 F HN -0.087 nan 8.300 nan 0.000 0.477 104 V N 0.620 120.478 119.914 -0.093 0.000 2.548 104 V HA -0.198 3.922 4.120 0.000 0.000 0.249 104 V C 2.420 178.371 176.094 -0.237 0.000 1.055 104 V CA 1.859 64.066 62.300 -0.156 0.000 1.065 104 V CB -0.702 31.140 31.823 0.030 0.000 0.681 104 V HN 0.271 nan 8.190 nan 0.000 0.462 105 R N -0.301 120.068 120.500 -0.218 0.000 2.092 105 R HA -0.077 4.263 4.340 0.000 0.000 0.231 105 R C 2.230 178.342 176.300 -0.314 0.000 1.119 105 R CA 1.193 57.171 56.100 -0.205 0.000 0.970 105 R CB -0.362 29.866 30.300 -0.121 0.000 0.864 105 R HN 0.414 nan 8.270 nan 0.000 0.440 106 V N 0.870 120.488 119.914 -0.493 0.000 2.323 106 V HA -0.244 3.876 4.120 0.000 0.000 0.244 106 V C 2.944 178.746 176.094 -0.487 0.000 1.041 106 V CA 2.316 64.301 62.300 -0.525 0.000 1.025 106 V CB -0.905 30.503 31.823 -0.691 0.000 0.656 106 V HN 0.486 nan 8.190 nan 0.000 0.451 107 Q N 0.451 119.916 119.800 -0.559 0.000 2.061 107 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 107 Q C 2.345 178.159 176.000 -0.312 0.000 0.984 107 Q CA 2.380 57.904 55.803 -0.466 0.000 0.846 107 Q CB -1.675 26.748 28.738 -0.526 0.000 0.902 107 Q HN 0.686 nan 8.270 nan 0.000 0.421 108 G N -0.045 108.597 108.800 -0.264 0.000 2.408 108 G HA2 0.017 3.977 3.960 0.000 0.000 0.217 108 G HA3 0.017 3.977 3.960 0.000 0.000 0.217 108 G C 1.640 176.427 174.900 -0.189 0.000 1.150 108 G CA 1.084 46.074 45.100 -0.184 0.000 0.776 108 G HN 0.500 nan 8.290 nan 0.000 0.542 109 L N 0.550 121.632 121.223 -0.235 0.000 2.005 109 L HA 0.137 4.477 4.340 0.000 0.000 0.207 109 L C 2.690 179.384 176.870 -0.293 0.000 1.072 109 L CA 1.347 56.045 54.840 -0.235 0.000 0.744 109 L CB -0.446 41.460 42.059 -0.256 0.000 0.895 109 L HN 0.171 nan 8.230 nan 0.000 0.433 110 L N -0.967 120.004 121.223 -0.420 0.000 2.265 110 L HA -0.180 4.160 4.340 0.000 0.000 0.215 110 L C 2.677 179.382 176.870 -0.276 0.000 1.117 110 L CA 0.851 55.353 54.840 -0.564 0.000 0.782 110 L CB -0.537 41.062 42.059 -0.767 0.000 0.914 110 L HN 0.298 nan 8.230 nan 0.000 0.441 111 R N 0.267 120.653 120.500 -0.190 0.000 2.057 111 R HA -0.065 4.275 4.340 0.000 0.000 0.229 111 R C 2.304 178.574 176.300 -0.050 0.000 1.136 111 R CA 1.199 57.244 56.100 -0.091 0.000 0.952 111 R CB -0.316 29.932 30.300 -0.086 0.000 0.848 111 R HN 0.276 nan 8.270 nan 0.000 0.430 112 I N 0.484 121.013 120.570 -0.069 0.000 2.248 112 I HA -0.381 3.789 4.170 0.000 0.000 0.248 112 I C 2.404 178.522 176.117 0.001 0.000 1.107 112 I CA 1.061 62.339 61.300 -0.036 0.000 1.373 112 I CB -0.427 37.542 38.000 -0.052 0.000 1.055 112 I HN 0.281 nan 8.210 nan 0.000 0.418 113 C N 0.731 120.029 119.300 -0.004 0.000 2.446 113 C HA -0.081 4.379 4.460 0.000 0.000 0.277 113 C C 3.201 178.304 174.990 0.189 0.000 1.275 113 C CA 0.819 59.903 59.018 0.110 0.000 1.727 113 C CB -1.185 26.636 27.740 0.134 0.000 2.010 113 C HN 0.606 nan 8.230 nan 0.000 0.486 114 A N -0.021 122.896 122.820 0.161 0.000 2.024 114 A HA -0.141 4.179 4.320 0.000 0.000 0.220 114 A C 1.882 179.532 177.584 0.111 0.000 1.164 114 A CA 1.277 53.417 52.037 0.171 0.000 0.643 114 A CB -0.535 18.540 19.000 0.126 0.000 0.806 114 A HN 0.496 nan 8.150 nan 0.000 0.451 115 L N -1.591 119.679 121.223 0.078 0.000 2.549 115 L HA 0.037 4.377 4.340 0.000 0.000 0.230 115 L C 1.952 178.864 176.870 0.070 0.000 1.162 115 L CA 1.501 56.375 54.840 0.057 0.000 0.834 115 L CB -0.259 41.820 42.059 0.034 0.000 0.947 115 L HN 0.394 nan 8.230 nan 0.000 0.452 116 A N -2.529 120.352 122.820 0.103 0.000 2.635 116 A HA 0.382 4.702 4.320 0.000 0.000 0.279 116 A C 2.081 179.772 177.584 0.178 0.000 1.122 116 A CA 0.343 52.451 52.037 0.118 0.000 0.965 116 A CB -0.363 18.697 19.000 0.101 0.000 1.221 116 A HN 0.166 nan 8.150 nan 0.000 0.566 117 R N 1.131 121.729 120.500 0.164 0.000 2.200 117 R HA -0.053 4.287 4.340 0.000 0.000 0.234 117 R C 1.659 178.011 176.300 0.088 0.000 1.127 117 R CA 2.118 58.309 56.100 0.152 0.000 0.989 117 R CB -0.920 29.439 30.300 0.098 0.000 0.869 117 R HN 0.579 nan 8.270 nan 0.000 0.459 118 K N -0.909 119.543 120.400 0.088 0.000 2.425 118 K HA 0.277 4.597 4.320 0.000 0.000 0.201 118 K C 0.766 177.421 176.600 0.092 0.000 1.128 118 K CA 0.158 56.458 56.287 0.021 0.000 1.000 118 K CB 0.290 32.785 32.500 -0.007 0.000 0.961 118 K HN 0.613 nan 8.250 nan 0.000 0.555 119 I N -0.285 120.368 120.570 0.139 0.000 2.938 119 I HA 0.200 4.370 4.170 0.000 0.000 0.285 119 I C 0.245 176.469 176.117 0.177 0.000 1.182 119 I CA -0.672 60.701 61.300 0.121 0.000 1.388 119 I CB 0.550 38.604 38.000 0.090 0.000 1.390 119 I HN -0.161 nan 8.210 nan 0.000 0.600 120 A N 3.978 126.871 122.820 0.121 0.000 2.477 120 A HA 0.454 4.774 4.320 0.000 0.000 0.246 120 A C 1.304 178.940 177.584 0.087 0.000 1.078 120 A CA 0.255 52.364 52.037 0.120 0.000 0.770 120 A CB -0.477 18.572 19.000 0.081 0.000 1.011 120 A HN 1.915 nan 8.150 nan 0.000 0.494 121 G N 1.370 110.206 108.800 0.060 0.000 2.168 121 G HA2 -0.151 3.809 3.960 0.000 0.000 0.257 121 G HA3 -0.151 3.809 3.960 0.000 0.000 0.257 121 G C 1.201 176.025 174.900 -0.126 0.000 0.997 121 G CA 0.964 46.060 45.100 -0.008 0.000 0.708 121 G HN 1.880 nan 8.290 nan 0.000 0.520 122 G N 0.536 109.212 108.800 -0.208 0.000 2.448 122 G HA2 -0.128 3.832 3.960 0.000 0.000 0.219 122 G HA3 -0.128 3.832 3.960 0.000 0.000 0.219 122 G C 1.435 176.147 174.900 -0.314 0.000 1.127 122 G CA 1.799 46.786 45.100 -0.189 0.000 0.766 122 G HN 0.969 nan 8.290 nan 0.000 0.552 123 H N -1.039 117.470 119.070 -0.936 0.000 2.423 123 H HA -0.029 4.527 4.556 -0.000 0.000 0.297 123 H C 2.041 177.234 175.328 -0.224 0.000 1.075 123 H CA 1.081 56.840 56.048 -0.482 0.000 1.342 123 H CB -1.030 28.447 29.762 -0.475 0.000 1.395 123 H HN 0.533 nan 8.280 nan 0.000 0.530 124 Y N 1.143 121.084 120.300 -0.597 0.000 2.163 124 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 124 Y C 3.013 178.755 175.900 -0.262 0.000 1.136 124 Y CA 0.855 58.677 58.100 -0.463 0.000 1.147 124 Y CB 0.006 38.203 38.460 -0.439 0.000 0.987 124 Y HN 0.008 nan 8.280 nan 0.000 0.509 125 V N 0.340 120.244 119.914 -0.016 0.000 2.392 125 V HA -0.328 3.792 4.120 0.000 0.000 0.249 125 V C 1.957 178.051 176.094 -0.000 0.000 1.059 125 V CA 1.905 64.199 62.300 -0.011 0.000 1.051 125 V CB -0.673 31.156 31.823 0.009 0.000 0.658 125 V HN 0.493 nan 8.190 nan 0.000 0.455 126 Q N -0.922 118.901 119.800 0.038 0.000 2.172 126 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 126 Q C 2.247 178.298 176.000 0.085 0.000 0.964 126 Q CA 1.518 57.398 55.803 0.129 0.000 0.855 126 Q CB -0.191 28.708 28.738 0.269 0.000 0.918 126 Q HN 0.651 nan 8.270 nan 0.000 0.444 127 M N 0.441 119.999 119.600 -0.069 0.000 2.117 127 M HA -0.159 4.321 4.480 0.000 0.000 0.262 127 M C 2.080 178.160 176.300 -0.367 0.000 1.065 127 M CA 1.640 56.664 55.300 -0.460 0.000 1.114 127 M CB -0.100 32.066 32.600 -0.723 0.000 1.361 127 M HN 0.215 nan 8.290 nan 0.000 0.408 128 A N 0.813 123.508 122.820 -0.207 0.000 1.877 128 A HA -0.147 4.173 4.320 0.000 0.000 0.216 128 A C 1.952 179.485 177.584 -0.085 0.000 1.186 128 A CA 1.742 53.693 52.037 -0.144 0.000 0.620 128 A CB -0.973 17.963 19.000 -0.106 0.000 0.822 128 A HN 0.615 nan 8.150 nan 0.000 0.443 129 I N -0.387 120.154 120.570 -0.047 0.000 2.179 129 I HA -0.254 3.916 4.170 0.000 0.000 0.242 129 I C 2.332 178.431 176.117 -0.029 0.000 1.088 129 I CA 1.327 62.606 61.300 -0.034 0.000 1.357 129 I CB -0.346 37.644 38.000 -0.018 0.000 1.051 129 I HN 0.298 nan 8.210 nan 0.000 0.409 130 I N 0.681 121.267 120.570 0.027 0.000 2.226 130 I HA -0.306 3.864 4.170 0.000 0.000 0.245 130 I C 2.485 178.632 176.117 0.050 0.000 1.100 130 I CA 1.560 62.906 61.300 0.077 0.000 1.374 130 I CB -0.349 37.836 38.000 0.308 0.000 1.057 130 I HN 0.165 nan 8.210 nan 0.000 0.413 131 K N 0.521 120.953 120.400 0.053 0.000 2.147 131 K HA -0.124 4.196 4.320 0.000 0.000 0.205 131 K C 2.071 178.645 176.600 -0.043 0.000 1.049 131 K CA 1.132 57.433 56.287 0.024 0.000 0.936 131 K CB -0.073 32.409 32.500 -0.030 0.000 0.722 131 K HN 0.315 nan 8.250 nan 0.000 0.446 132 L N -0.305 120.884 121.223 -0.057 0.000 2.056 132 L HA -0.099 4.241 4.340 0.000 0.000 0.207 132 L C 2.503 179.318 176.870 -0.092 0.000 1.078 132 L CA 1.252 56.052 54.840 -0.067 0.000 0.749 132 L CB -0.765 41.258 42.059 -0.061 0.000 0.901 132 L HN 0.342 nan 8.230 nan 0.000 0.433 133 G N -0.252 108.482 108.800 -0.110 0.000 2.442 133 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 133 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 133 G C 1.757 176.517 174.900 -0.233 0.000 1.141 133 G CA 0.862 45.871 45.100 -0.151 0.000 0.763 133 G HN 0.473 nan 8.290 nan 0.000 0.554 134 A N 0.572 123.203 122.820 -0.315 0.000 1.933 134 A HA 0.100 4.420 4.320 0.000 0.000 0.218 134 A C 2.400 179.842 177.584 -0.237 0.000 1.175 134 A CA 1.177 52.904 52.037 -0.518 0.000 0.628 134 A CB -0.364 18.369 19.000 -0.446 0.000 0.814 134 A HN 0.361 nan 8.150 nan 0.000 0.444 135 L N -0.789 120.358 121.223 -0.126 0.000 2.191 135 L HA -0.128 4.212 4.340 0.000 0.000 0.212 135 L C 2.332 179.169 176.870 -0.056 0.000 1.103 135 L CA 1.627 56.429 54.840 -0.063 0.000 0.769 135 L CB -0.645 41.386 42.059 -0.047 0.000 0.908 135 L HN 0.326 nan 8.230 nan 0.000 0.438 136 T N -0.916 113.592 114.554 -0.077 0.000 3.081 136 T HA 0.118 4.468 4.350 0.000 0.000 0.255 136 T C 1.178 175.855 174.700 -0.038 0.000 1.113 136 T CA 0.883 62.951 62.100 -0.053 0.000 1.082 136 T CB 0.229 69.062 68.868 -0.058 0.000 0.939 136 T HN 0.595 nan 8.240 nan 0.000 0.506 137 G N 1.886 110.649 108.800 -0.061 0.000 2.167 137 G HA2 -0.168 3.792 3.960 0.000 0.000 0.194 137 G HA3 -0.168 3.792 3.960 0.000 0.000 0.194 137 G C 0.211 175.139 174.900 0.046 0.000 1.027 137 G CA 0.099 45.203 45.100 0.007 0.000 0.717 137 G HN 0.704 nan 8.290 nan 0.000 0.501 138 T N -0.569 113.942 114.554 -0.072 0.000 2.965 138 T HA 0.658 5.008 4.350 0.000 0.000 0.306 138 T C -0.485 174.164 174.700 -0.085 0.000 0.991 138 T CA -0.573 61.562 62.100 0.058 0.000 1.001 138 T CB 0.758 69.639 68.868 0.022 0.000 0.984 138 T HN 0.323 nan 8.240 nan 0.000 0.446 139 Y N 2.678 123.101 120.300 0.205 0.000 2.453 139 Y HA 0.612 5.162 4.550 0.000 0.000 0.326 139 Y C 0.567 176.532 175.900 0.108 0.000 1.186 139 Y CA -0.771 57.371 58.100 0.071 0.000 1.200 139 Y CB 1.750 40.176 38.460 -0.056 0.000 1.247 139 Y HN 0.639 nan 8.280 nan 0.000 0.482 140 V N -0.297 119.664 119.914 0.079 0.000 2.513 140 V HA 0.572 4.692 4.120 0.000 0.000 0.299 140 V C -1.533 174.535 176.094 -0.044 0.000 1.035 140 V CA -1.171 61.169 62.300 0.067 0.000 0.889 140 V CB 1.121 32.933 31.823 -0.017 0.000 0.988 140 V HN 0.583 nan 8.190 nan 0.000 0.440 141 Y N 2.715 123.111 120.300 0.160 0.000 2.364 141 Y HA 0.436 4.986 4.550 0.000 0.000 0.340 141 Y C 1.477 177.456 175.900 0.132 0.000 0.975 141 Y CA -0.624 57.568 58.100 0.154 0.000 1.089 141 Y CB 1.784 40.302 38.460 0.096 0.000 1.192 141 Y HN 0.780 nan 8.280 nan 0.000 0.454 142 N N 1.883 120.771 118.700 0.314 0.000 2.084 142 N HA -0.248 4.492 4.740 0.000 0.000 0.190 142 N C 1.762 177.416 175.510 0.241 0.000 1.030 142 N CA 1.866 55.069 53.050 0.256 0.000 0.849 142 N CB -0.101 38.502 38.487 0.194 0.000 1.012 142 N HN 0.957 nan 8.380 nan 0.000 0.423 143 H N 0.294 119.479 119.070 0.193 0.000 2.489 143 H HA -0.026 4.530 4.556 -0.000 0.000 0.293 143 H C 1.899 177.315 175.328 0.147 0.000 1.066 143 H CA 0.679 56.813 56.048 0.143 0.000 1.305 143 H CB -0.375 29.454 29.762 0.112 0.000 1.386 143 H HN 0.319 nan 8.280 nan 0.000 0.551 144 L N 1.002 122.031 121.223 -0.324 0.000 2.408 144 L HA 0.089 4.429 4.340 0.000 0.000 0.215 144 L C 0.398 177.277 176.870 0.016 0.000 1.081 144 L CA 1.067 55.793 54.840 -0.189 0.000 0.840 144 L CB 0.474 42.405 42.059 -0.214 0.000 1.002 144 L HN 0.346 nan 8.230 nan 0.000 0.468 145 T N -2.888 111.720 114.554 0.091 0.000 3.477 145 T HA 0.317 4.667 4.350 0.000 0.000 0.277 145 T C -2.731 172.160 174.700 0.318 0.000 1.090 145 T CA -1.427 60.771 62.100 0.163 0.000 1.635 145 T CB 0.660 69.573 68.868 0.075 0.000 0.817 145 T HN -0.277 nan 8.240 nan 0.000 0.609 146 P HA 0.023 nan 4.420 nan 0.000 0.263 146 P C 1.309 178.697 177.300 0.147 0.000 1.162 146 P CA -0.063 63.141 63.100 0.173 0.000 0.758 146 P CB 0.566 32.329 31.700 0.105 0.000 0.773 147 L N 2.328 123.522 121.223 -0.047 0.000 2.131 147 L HA -0.253 4.087 4.340 0.000 0.000 0.210 147 L C 2.846 179.378 176.870 -0.564 0.000 1.092 147 L CA 1.933 56.439 54.840 -0.557 0.000 0.759 147 L CB -1.058 40.739 42.059 -0.438 0.000 0.903 147 L HN 0.384 nan 8.230 nan 0.000 0.435 148 R N 0.358 120.717 120.500 -0.236 0.000 2.211 148 R HA -0.198 4.142 4.340 0.000 0.000 0.240 148 R C 1.527 177.758 176.300 -0.115 0.000 1.144 148 R CA 2.020 58.026 56.100 -0.157 0.000 0.992 148 R CB -1.324 28.933 30.300 -0.071 0.000 0.869 148 R HN 0.507 nan 8.270 nan 0.000 0.462 149 D N -1.746 118.620 120.400 -0.057 0.000 2.354 149 D HA -0.028 4.612 4.640 0.000 0.000 0.209 149 D C 1.475 177.875 176.300 0.167 0.000 1.015 149 D CA 0.962 55.011 54.000 0.082 0.000 0.867 149 D CB 0.144 41.059 40.800 0.192 0.000 0.933 149 D HN 0.917 nan 8.370 nan 0.000 0.520 150 W N -0.003 121.304 121.300 0.011 0.000 2.607 150 W HA 0.471 5.131 4.660 -0.000 0.000 0.189 150 W C 0.252 176.792 176.519 0.034 0.000 0.941 150 W CA -0.375 56.979 57.345 0.015 0.000 1.190 150 W CB -0.301 29.164 29.460 0.009 0.000 0.738 150 W HN -0.201 nan 8.180 nan 0.000 0.734 151 A N 2.536 124.840 122.820 -0.859 0.000 2.387 151 A HA 0.218 4.538 4.320 0.000 0.000 0.251 151 A C -0.615 176.856 177.584 -0.188 0.000 1.113 151 A CA 0.475 52.098 52.037 -0.690 0.000 0.794 151 A CB -0.275 18.175 19.000 -0.917 0.000 1.069 151 A HN 0.471 nan 8.150 nan 0.000 0.506 152 H N -0.261 118.708 119.070 -0.168 0.000 2.472 152 H HA 0.298 4.854 4.556 -0.000 0.000 0.338 152 H C 0.990 176.234 175.328 -0.140 0.000 1.133 152 H CA -0.713 55.277 56.048 -0.095 0.000 1.216 152 H CB 0.766 30.520 29.762 -0.014 0.000 1.497 152 H HN 0.653 nan 8.280 nan 0.000 0.500 153 N N 2.604 121.148 118.700 -0.261 0.000 2.322 153 N HA -0.141 4.599 4.740 0.000 0.000 0.189 153 N C 1.532 177.014 175.510 -0.047 0.000 1.012 153 N CA 1.380 54.334 53.050 -0.160 0.000 0.880 153 N CB -0.115 38.231 38.487 -0.235 0.000 0.967 153 N HN 0.807 nan 8.380 nan 0.000 0.439 154 G N 0.002 108.869 108.800 0.111 0.000 2.939 154 G HA2 0.023 3.983 3.960 0.000 0.000 0.210 154 G HA3 0.023 3.983 3.960 0.000 0.000 0.210 154 G C 1.555 176.475 174.900 0.033 0.000 1.160 154 G CA -0.236 44.771 45.100 -0.154 0.000 0.770 154 G HN 0.127 nan 8.290 nan 0.000 0.543 155 L N 1.017 122.311 121.223 0.117 0.000 1.976 155 L HA 0.061 4.401 4.340 0.000 0.000 0.209 155 L C 2.768 179.717 176.870 0.132 0.000 1.071 155 L CA 1.934 56.873 54.840 0.166 0.000 0.746 155 L CB -0.404 41.722 42.059 0.111 0.000 0.890 155 L HN 0.186 nan 8.230 nan 0.000 0.432 156 R N 0.114 120.632 120.500 0.030 0.000 2.174 156 R HA -0.262 4.078 4.340 0.000 0.000 0.253 156 R C 2.090 178.415 176.300 0.041 0.000 1.165 156 R CA 2.097 58.201 56.100 0.007 0.000 0.984 156 R CB -1.072 29.208 30.300 -0.034 0.000 0.873 156 R HN 0.662 nan 8.270 nan 0.000 0.456 157 D N -0.617 119.820 120.400 0.062 0.000 2.149 157 D HA -0.094 4.546 4.640 0.000 0.000 0.201 157 D C 1.757 178.137 176.300 0.134 0.000 0.972 157 D CA 1.012 55.057 54.000 0.075 0.000 0.835 157 D CB 0.139 40.972 40.800 0.055 0.000 0.966 157 D HN 0.343 nan 8.370 nan 0.000 0.476 158 L N 0.798 122.150 121.223 0.215 0.000 2.217 158 L HA 0.021 4.361 4.340 0.000 0.000 0.211 158 L C 1.431 178.535 176.870 0.391 0.000 1.107 158 L CA 0.117 55.149 54.840 0.320 0.000 0.783 158 L CB -0.310 41.974 42.059 0.375 0.000 0.919 158 L HN -0.051 nan 8.230 nan 0.000 0.442 159 A N -0.061 122.887 122.820 0.214 0.000 2.371 159 A HA 0.329 4.649 4.320 0.000 0.000 0.257 159 A C 0.898 178.458 177.584 -0.041 0.000 1.089 159 A CA -0.000 51.981 52.037 -0.092 0.000 0.794 159 A CB 0.806 19.669 19.000 -0.228 0.000 1.029 159 A HN 0.118 nan 8.150 nan 0.000 0.488 160 V N -1.884 117.975 119.914 -0.092 0.000 3.578 160 V HA 0.640 4.760 4.120 0.000 0.000 0.290 160 V C 0.480 176.541 176.094 -0.055 0.000 1.376 160 V CA 0.675 62.954 62.300 -0.035 0.000 1.083 160 V CB -1.189 30.630 31.823 -0.006 0.000 0.911 160 V HN 1.858 nan 8.190 nan 0.000 0.433 161 A N 0.068 122.827 122.820 -0.101 0.000 2.583 161 A HA 0.688 5.008 4.320 0.000 0.000 0.292 161 A C -0.402 177.121 177.584 -0.102 0.000 1.045 161 A CA 0.235 52.226 52.037 -0.078 0.000 0.672 161 A CB 1.446 20.406 19.000 -0.067 0.000 1.283 161 A HN 1.175 nan 8.150 nan 0.000 0.419 162 V N -2.516 117.369 119.914 -0.047 0.000 3.276 162 V HA 0.540 4.660 4.120 0.000 0.000 0.319 162 V C -0.300 175.812 176.094 0.030 0.000 1.476 162 V CA 0.073 62.361 62.300 -0.021 0.000 1.097 162 V CB 0.595 32.430 31.823 0.020 0.000 0.988 162 V HN 0.567 nan 8.190 nan 0.000 0.473 163 E N 3.197 123.409 120.200 0.019 0.000 3.651 163 E HA 0.431 4.781 4.350 0.000 0.000 0.220 163 E C -2.630 173.976 176.600 0.010 0.000 1.222 163 E CA -0.824 55.651 56.400 0.125 0.000 1.114 163 E CB 1.792 31.602 29.700 0.183 0.000 1.278 163 E HN 0.587 nan 8.360 nan 0.000 0.412 164 P HA 0.303 nan 4.420 nan 0.000 0.287 164 P C 0.125 177.301 177.300 -0.206 0.000 1.296 164 P CA -0.676 62.127 63.100 -0.495 0.000 0.811 164 P CB 1.286 32.471 31.700 -0.857 0.000 1.211 165 V N 1.261 121.085 119.914 -0.150 0.000 2.403 165 V HA 0.121 4.241 4.120 0.000 0.000 0.265 165 V C 0.839 176.768 176.094 -0.274 0.000 1.034 165 V CA 0.200 62.394 62.300 -0.177 0.000 1.036 165 V CB -0.268 31.521 31.823 -0.058 0.000 1.032 165 V HN 0.381 nan 8.190 nan 0.000 0.478 166 V N 2.360 122.044 119.914 -0.383 0.000 3.113 166 V HA 0.675 4.795 4.120 0.000 0.000 0.316 166 V C -0.198 175.531 176.094 -0.608 0.000 1.125 166 V CA -0.621 61.488 62.300 -0.317 0.000 1.026 166 V CB 2.141 33.926 31.823 -0.063 0.000 1.080 166 V HN 0.442 nan 8.190 nan 0.000 0.444 167 F N -0.174 119.812 119.950 0.060 0.000 2.746 167 F HA 0.566 5.093 4.527 0.000 0.000 0.320 167 F C 0.905 176.728 175.800 0.040 0.000 1.097 167 F CA -0.050 57.980 58.000 0.050 0.000 1.195 167 F CB 0.777 39.806 39.000 0.050 0.000 1.056 167 F HN 0.552 nan 8.300 nan 0.000 0.562 168 S N -0.603 115.190 115.700 0.156 0.000 2.685 168 S HA 0.426 4.896 4.470 0.000 0.000 0.282 168 S C -0.679 173.956 174.600 0.057 0.000 1.159 168 S CA -0.914 57.348 58.200 0.103 0.000 0.833 168 S CB 2.088 65.350 63.200 0.103 0.000 1.151 168 S HN 0.095 nan 8.310 nan 0.000 0.485 169 R N 1.484 122.011 120.500 0.044 0.000 2.538 169 R HA 0.203 4.543 4.340 0.000 0.000 0.282 169 R C -0.784 175.530 176.300 0.023 0.000 1.009 169 R CA 0.698 56.814 56.100 0.026 0.000 1.063 169 R CB 0.109 30.423 30.300 0.023 0.000 0.945 169 R HN 0.616 nan 8.270 nan 0.000 0.414 170 M N 4.434 124.038 119.600 0.008 0.000 2.224 170 M HA 0.219 4.699 4.480 0.000 0.000 0.281 170 M C -1.058 175.235 176.300 -0.012 0.000 1.025 170 M CA -0.578 54.721 55.300 -0.001 0.000 0.954 170 M CB 1.905 34.497 32.600 -0.013 0.000 1.639 170 M HN 0.616 nan 8.290 nan 0.000 0.461 171 E N 2.150 122.343 120.200 -0.011 0.000 2.415 171 E HA 0.146 4.496 4.350 0.000 0.000 0.262 171 E C -0.674 175.913 176.600 -0.022 0.000 1.038 171 E CA 0.153 56.546 56.400 -0.013 0.000 0.921 171 E CB 0.546 30.240 29.700 -0.010 0.000 0.950 171 E HN 0.470 nan 8.360 nan 0.000 0.438 172 T N 3.174 117.718 114.554 -0.017 0.000 2.770 172 T HA 0.293 4.643 4.350 0.000 0.000 0.283 172 T C -0.430 174.263 174.700 -0.013 0.000 0.988 172 T CA -0.761 61.328 62.100 -0.018 0.000 0.957 172 T CB 0.656 69.515 68.868 -0.014 0.000 0.930 172 T HN 0.253 nan 8.240 nan 0.000 0.443 173 K N 2.670 123.061 120.400 -0.015 0.000 2.371 173 K HA 0.622 4.942 4.320 0.000 0.000 0.251 173 K C -1.328 175.270 176.600 -0.003 0.000 0.934 173 K CA -1.013 55.269 56.287 -0.008 0.000 0.798 173 K CB 1.945 34.439 32.500 -0.010 0.000 1.204 173 K HN 0.212 nan 8.250 nan 0.000 0.427 174 L N 3.800 125.026 121.223 0.005 0.000 2.309 174 L HA 0.597 4.937 4.340 0.000 0.000 0.282 174 L C -0.085 176.800 176.870 0.024 0.000 1.036 174 L CA -0.460 54.387 54.840 0.012 0.000 0.806 174 L CB 0.953 43.020 42.059 0.012 0.000 1.220 174 L HN 0.589 nan 8.230 nan 0.000 0.429 175 I N -1.890 118.702 120.570 0.037 0.000 2.865 175 I HA 0.721 4.891 4.170 0.000 0.000 0.302 175 I C -0.673 175.496 176.117 0.087 0.000 1.140 175 I CA -0.465 60.875 61.300 0.066 0.000 1.021 175 I CB 2.694 40.736 38.000 0.070 0.000 1.233 175 I HN 0.387 nan 8.210 nan 0.000 0.427 176 T N 3.176 117.801 114.554 0.118 0.000 3.410 176 T HA 0.248 4.598 4.350 0.000 0.000 0.328 176 T C -1.304 173.493 174.700 0.162 0.000 1.567 176 T CA -0.031 62.133 62.100 0.106 0.000 1.626 176 T CB -0.318 68.584 68.868 0.057 0.000 0.939 176 T HN 0.633 nan 8.240 nan 0.000 0.656 177 W N 1.580 122.884 121.300 0.007 0.000 2.606 177 W HA 0.716 5.377 4.660 0.000 0.000 0.332 177 W C 0.128 176.655 176.519 0.014 0.000 1.052 177 W CA 0.070 57.422 57.345 0.012 0.000 1.223 177 W CB 1.478 30.947 29.460 0.015 0.000 1.383 177 W HN 0.587 nan 8.180 nan 0.000 0.524 178 G N 1.187 109.623 108.800 -0.607 0.000 2.550 178 G HA2 0.420 4.380 3.960 0.000 0.000 0.293 178 G HA3 0.420 4.380 3.960 0.000 0.000 0.293 178 G C -0.053 174.355 174.900 -0.820 0.000 1.402 178 G CA -0.159 44.634 45.100 -0.511 0.000 0.784 178 G HN 0.898 nan 8.290 nan 0.000 0.482 179 A N -0.525 122.025 122.820 -0.450 0.000 1.978 179 A HA -0.005 4.315 4.320 0.000 0.000 0.220 179 A C 1.655 179.063 177.584 -0.293 0.000 1.170 179 A CA 2.381 54.215 52.037 -0.338 0.000 0.636 179 A CB -0.344 18.566 19.000 -0.150 0.000 0.810 179 A HN 0.524 nan 8.150 nan 0.000 0.448 180 D N -1.030 119.215 120.400 -0.257 0.000 2.347 180 D HA -0.044 4.596 4.640 0.000 0.000 0.215 180 D C 1.577 177.756 176.300 -0.202 0.000 0.976 180 D CA 1.650 55.539 54.000 -0.185 0.000 0.884 180 D CB 0.042 40.763 40.800 -0.131 0.000 0.915 180 D HN 0.677 nan 8.370 nan 0.000 0.526 181 T N -2.937 111.423 114.554 -0.324 0.000 3.004 181 T HA 0.419 4.769 4.350 0.000 0.000 0.266 181 T C 0.899 175.413 174.700 -0.310 0.000 0.986 181 T CA -0.293 61.644 62.100 -0.272 0.000 0.902 181 T CB 0.530 69.256 68.868 -0.235 0.000 1.118 181 T HN 0.032 nan 8.240 nan 0.000 0.522 182 A N 1.321 123.836 122.820 -0.508 0.000 2.520 182 A HA 0.697 5.017 4.320 0.000 0.000 0.235 182 A C 0.542 178.124 177.584 -0.003 0.000 1.065 182 A CA 0.174 52.053 52.037 -0.264 0.000 0.764 182 A CB -0.427 18.400 19.000 -0.289 0.000 1.002 182 A HN 1.322 nan 8.150 nan 0.000 0.502 183 A N 0.857 123.762 122.820 0.141 0.000 2.608 183 A HA 0.534 4.854 4.320 0.000 0.000 0.292 183 A C -0.322 177.336 177.584 0.124 0.000 1.066 183 A CA -0.420 51.678 52.037 0.102 0.000 0.676 183 A CB 0.128 19.170 19.000 0.069 0.000 1.277 183 A HN 1.248 nan 8.150 nan 0.000 0.413 184 C N 0.560 119.911 119.300 0.084 0.000 2.634 184 C HA 0.486 4.946 4.460 0.000 0.000 0.417 184 C C 1.837 176.869 174.990 0.070 0.000 1.334 184 C CA 1.937 60.997 59.018 0.070 0.000 1.829 184 C CB -0.312 27.457 27.740 0.048 0.000 2.665 184 C HN 2.345 nan 8.230 nan 0.000 0.614 185 G N 2.528 111.365 108.800 0.061 0.000 2.307 185 G HA2 -0.142 3.818 3.960 0.000 0.000 0.210 185 G HA3 -0.142 3.818 3.960 0.000 0.000 0.210 185 G C -0.303 174.632 174.900 0.058 0.000 1.005 185 G CA 0.018 45.149 45.100 0.053 0.000 0.634 185 G HN 0.672 nan 8.290 nan 0.000 0.496 186 D N 0.665 121.120 120.400 0.091 0.000 2.339 186 D HA 0.611 5.251 4.640 0.000 0.000 0.245 186 D C 0.506 176.823 176.300 0.029 0.000 1.115 186 D CA 0.434 54.482 54.000 0.081 0.000 0.917 186 D CB 1.285 42.206 40.800 0.201 0.000 1.192 186 D HN 0.373 nan 8.370 nan 0.000 0.428 187 I N 2.312 122.863 120.570 -0.031 0.000 2.497 187 I HA 0.167 4.337 4.170 0.000 0.000 0.284 187 I C -0.747 175.316 176.117 -0.089 0.000 1.060 187 I CA -0.700 60.578 61.300 -0.037 0.000 1.071 187 I CB 1.639 39.627 38.000 -0.020 0.000 1.216 187 I HN 0.011 nan 8.210 nan 0.000 0.442 188 I N 6.139 126.664 120.570 -0.075 0.000 2.312 188 I HA 0.235 4.405 4.170 0.000 0.000 0.290 188 I C 0.323 176.488 176.117 0.080 0.000 1.008 188 I CA -0.437 60.811 61.300 -0.086 0.000 1.226 188 I CB 0.468 38.392 38.000 -0.126 0.000 1.371 188 I HN 0.610 nan 8.210 nan 0.000 0.468 189 N N 5.819 124.497 118.700 -0.037 0.000 2.699 189 N HA -0.223 4.517 4.740 0.000 0.000 0.256 189 N C 1.170 176.697 175.510 0.028 0.000 0.993 189 N CA 1.261 54.263 53.050 -0.081 0.000 0.759 189 N CB -0.982 37.290 38.487 -0.358 0.000 0.906 189 N HN 1.108 nan 8.380 nan 0.000 0.541 190 G N -2.189 106.631 108.800 0.033 0.000 2.241 190 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 190 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 190 G C -0.090 174.841 174.900 0.052 0.000 0.998 190 G CA 0.350 45.477 45.100 0.045 0.000 0.621 190 G HN 0.419 nan 8.290 nan 0.000 0.519 191 L N 2.510 123.778 121.223 0.074 0.000 2.341 191 L HA 0.505 4.845 4.340 0.000 0.000 0.278 191 L C -2.028 174.842 176.870 -0.001 0.000 1.005 191 L CA -2.409 52.440 54.840 0.015 0.000 0.818 191 L CB 2.334 44.364 42.059 -0.049 0.000 1.259 191 L HN -0.058 nan 8.230 nan 0.000 0.418 192 P HA 0.072 nan 4.420 nan 0.000 0.276 192 P C -0.352 176.956 177.300 0.013 0.000 1.230 192 P CA -0.189 62.913 63.100 0.004 0.000 0.776 192 P CB 1.408 33.110 31.700 0.003 0.000 0.888 193 V N 3.209 123.155 119.914 0.054 0.000 2.715 193 V HA 0.078 4.198 4.120 0.000 0.000 0.299 193 V C 1.666 177.798 176.094 0.064 0.000 1.054 193 V CA 1.315 63.674 62.300 0.098 0.000 1.077 193 V CB 0.635 32.584 31.823 0.209 0.000 0.972 193 V HN 0.887 nan 8.190 nan 0.000 0.484 194 S N 1.915 117.641 115.700 0.044 0.000 2.648 194 S HA 0.645 5.115 4.470 0.000 0.000 0.270 194 S C 0.142 174.767 174.600 0.042 0.000 1.082 194 S CA 0.398 58.611 58.200 0.022 0.000 1.116 194 S CB 0.689 63.872 63.200 -0.029 0.000 1.040 194 S HN 1.422 nan 8.310 nan 0.000 0.572 195 A N 0.944 123.809 122.820 0.075 0.000 2.586 195 A HA 0.832 5.152 4.320 0.000 0.000 0.290 195 A C -1.322 176.454 177.584 0.320 0.000 1.086 195 A CA -0.868 51.273 52.037 0.173 0.000 0.665 195 A CB 1.283 20.386 19.000 0.171 0.000 1.279 195 A HN 0.432 nan 8.150 nan 0.000 0.423 196 R N 0.271 120.996 120.500 0.375 0.000 2.808 196 R HA 0.816 5.156 4.340 0.000 0.000 0.272 196 R C -1.244 175.122 176.300 0.111 0.000 0.995 196 R CA -0.673 55.604 56.100 0.294 0.000 0.917 196 R CB 1.770 32.130 30.300 0.099 0.000 1.217 196 R HN 0.827 nan 8.270 nan 0.000 0.471 197 R N 2.421 122.810 120.500 -0.186 0.000 2.772 197 R HA 0.234 4.574 4.340 0.000 0.000 0.288 197 R C -0.180 175.923 176.300 -0.328 0.000 1.365 197 R CA 0.664 56.463 56.100 -0.501 0.000 1.023 197 R CB 0.938 30.421 30.300 -1.363 0.000 1.261 197 R HN 0.979 nan 8.270 nan 0.000 0.422 198 G N 2.006 110.685 108.800 -0.202 0.000 2.574 198 G HA2 -0.531 3.429 3.960 0.000 0.000 0.301 198 G HA3 -0.531 3.429 3.960 0.000 0.000 0.301 198 G C 0.447 175.287 174.900 -0.100 0.000 1.166 198 G CA 0.901 45.917 45.100 -0.140 0.000 0.971 198 G HN 0.759 nan 8.290 nan 0.000 0.542 199 Q N 0.338 120.090 119.800 -0.080 0.000 2.319 199 Q HA 0.514 4.854 4.340 0.000 0.000 0.209 199 Q C 1.154 177.153 176.000 -0.001 0.000 0.884 199 Q CA 1.605 57.382 55.803 -0.044 0.000 0.938 199 Q CB -0.072 28.647 28.738 -0.031 0.000 1.098 199 Q HN 0.846 nan 8.270 nan 0.000 0.517 200 E N -0.497 119.703 120.200 0.001 0.000 2.349 200 E HA 0.648 4.998 4.350 0.000 0.000 0.265 200 E C -0.751 175.998 176.600 0.248 0.000 1.064 200 E CA -0.489 55.987 56.400 0.126 0.000 0.886 200 E CB 1.593 31.381 29.700 0.147 0.000 1.036 200 E HN 0.460 nan 8.360 nan 0.000 0.413 201 I N 2.543 123.313 120.570 0.333 0.000 2.533 201 I HA 0.180 4.350 4.170 0.000 0.000 0.290 201 I C -1.122 175.149 176.117 0.256 0.000 1.056 201 I CA -1.001 60.501 61.300 0.336 0.000 1.057 201 I CB 1.625 39.783 38.000 0.264 0.000 1.240 201 I HN 0.265 nan 8.210 nan 0.000 0.423 202 L N 6.280 127.575 121.223 0.120 0.000 2.312 202 L HA 0.404 4.744 4.340 0.000 0.000 0.281 202 L C 0.216 177.034 176.870 -0.087 0.000 1.070 202 L CA 0.332 55.057 54.840 -0.191 0.000 0.805 202 L CB 1.241 42.959 42.059 -0.570 0.000 1.174 202 L HN 0.580 nan 8.230 nan 0.000 0.434 203 L N 3.178 124.322 121.223 -0.131 0.000 2.537 203 L HA 0.351 4.691 4.340 0.000 0.000 0.224 203 L C 1.184 177.982 176.870 -0.120 0.000 1.065 203 L CA 0.310 55.084 54.840 -0.109 0.000 0.860 203 L CB -0.027 41.925 42.059 -0.178 0.000 1.086 203 L HN 0.779 nan 8.230 nan 0.000 0.482 204 G N 0.105 108.814 108.800 -0.151 0.000 2.574 204 G HA2 0.339 4.299 3.960 0.000 0.000 0.248 204 G HA3 0.339 4.299 3.960 0.000 0.000 0.248 204 G C -2.530 172.303 174.900 -0.111 0.000 1.422 204 G CA -0.877 44.151 45.100 -0.119 0.000 1.051 204 G HN -0.109 nan 8.290 nan 0.000 0.560 205 P HA 0.276 nan 4.420 nan 0.000 0.268 205 P C -0.007 177.222 177.300 -0.119 0.000 1.204 205 P CA 0.291 63.342 63.100 -0.082 0.000 0.768 205 P CB 1.335 32.997 31.700 -0.064 0.000 0.842 206 A N 2.544 125.301 122.820 -0.105 0.000 2.345 206 A HA 0.100 4.420 4.320 0.000 0.000 0.225 206 A C 0.067 177.596 177.584 -0.092 0.000 1.243 206 A CA -0.008 51.947 52.037 -0.138 0.000 0.875 206 A CB -0.797 18.145 19.000 -0.098 0.000 0.929 206 A HN 0.464 nan 8.150 nan 0.000 0.502 207 D N 0.073 120.433 120.400 -0.067 0.000 2.487 207 D HA 0.373 5.013 4.640 0.000 0.000 0.243 207 D C 1.356 177.633 176.300 -0.037 0.000 1.154 207 D CA 1.776 55.752 54.000 -0.040 0.000 0.876 207 D CB 0.333 41.114 40.800 -0.032 0.000 1.161 207 D HN 0.396 nan 8.370 nan 0.000 0.478 208 G N 2.442 111.235 108.800 -0.013 0.000 2.184 208 G HA2 -0.333 3.627 3.960 0.000 0.000 0.264 208 G HA3 -0.333 3.627 3.960 0.000 0.000 0.264 208 G C 1.064 175.973 174.900 0.015 0.000 0.975 208 G CA 0.262 45.362 45.100 0.001 0.000 0.642 208 G HN 0.408 nan 8.290 nan 0.000 0.536 209 M N -0.125 119.476 119.600 0.002 0.000 2.435 209 M HA 0.163 4.643 4.480 0.000 0.000 0.265 209 M C 2.665 179.081 176.300 0.192 0.000 1.104 209 M CA 0.988 56.313 55.300 0.041 0.000 1.140 209 M CB -0.847 31.646 32.600 -0.179 0.000 1.372 209 M HN 0.155 nan 8.290 nan 0.000 0.456 210 V N 1.226 121.222 119.914 0.136 0.000 2.453 210 V HA -0.268 3.852 4.120 0.000 0.000 0.252 210 V C 2.539 178.705 176.094 0.121 0.000 1.068 210 V CA 2.183 64.569 62.300 0.143 0.000 1.070 210 V CB -1.176 30.698 31.823 0.085 0.000 0.664 210 V HN 0.597 nan 8.190 nan 0.000 0.461 211 S N -0.363 115.395 115.700 0.097 0.000 2.481 211 S HA -0.119 4.351 4.470 0.000 0.000 0.231 211 S C 1.594 176.249 174.600 0.090 0.000 0.996 211 S CA 0.845 59.089 58.200 0.074 0.000 0.942 211 S CB -0.343 62.889 63.200 0.053 0.000 0.768 211 S HN 0.675 nan 8.310 nan 0.000 0.520 212 K N 0.725 121.217 120.400 0.154 0.000 2.437 212 K HA 0.329 4.649 4.320 0.000 0.000 0.198 212 K C 1.019 177.696 176.600 0.127 0.000 1.024 212 K CA 0.336 56.726 56.287 0.173 0.000 1.148 212 K CB 0.198 32.855 32.500 0.261 0.000 0.860 212 K HN 0.526 nan 8.250 nan 0.000 0.515 213 G N 0.751 109.601 108.800 0.083 0.000 2.163 213 G HA2 -0.190 3.770 3.960 0.000 0.000 0.213 213 G HA3 -0.190 3.770 3.960 0.000 0.000 0.213 213 G C -0.524 174.284 174.900 -0.154 0.000 0.991 213 G CA -0.612 44.449 45.100 -0.064 0.000 0.653 213 G HN 0.178 nan 8.290 nan 0.000 0.518 214 W N 0.524 121.823 121.300 -0.002 0.000 2.375 214 W HA 0.786 5.446 4.660 -0.000 0.000 0.336 214 W C 0.824 177.342 176.519 -0.002 0.000 1.160 214 W CA -0.778 56.566 57.345 -0.002 0.000 1.266 214 W CB 0.724 30.184 29.460 0.001 0.000 1.195 214 W HN 0.076 nan 8.180 nan 0.000 0.599 215 R N 2.678 123.311 120.500 0.221 0.000 2.494 215 R HA 0.455 4.795 4.340 0.000 0.000 0.305 215 R C -0.848 175.538 176.300 0.143 0.000 0.959 215 R CA -0.715 55.462 56.100 0.129 0.000 0.864 215 R CB 0.888 31.223 30.300 0.059 0.000 1.159 215 R HN 0.611 nan 8.270 nan 0.000 0.446 216 L N 5.163 126.447 121.223 0.101 0.000 2.426 216 L HA 0.216 4.556 4.340 0.000 0.000 0.271 216 L C 0.509 177.418 176.870 0.065 0.000 1.169 216 L CA -0.051 54.836 54.840 0.079 0.000 0.836 216 L CB 0.482 42.574 42.059 0.054 0.000 1.112 216 L HN 0.454 nan 8.230 nan 0.000 0.465 217 L N 0.000 121.261 121.223 0.063 0.000 2.949 217 L HA 0.000 4.340 4.340 0.000 0.000 0.249 217 L CA 0.000 54.872 54.840 0.053 0.000 0.813 217 L CB 0.000 42.098 42.059 0.065 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502