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 3o6q_1_A DATA FIRST_RESID 97 DATA SEQUENCE TDTREILEEN NEXLHXYLNR LKTYQYLLKN EPIHVYYGSI DAYAEGIDKL DATA SEQUENCE LKTYADKXNL TASLCHYSTQ ADKDRLTEHX DDPADVQTRL DRKDVYYDQY DATA SEQUENCE GKVVLIPFTI ETQNYVIKLT SDSIVTEFDY LLFTSLTSIY DLVLP 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 97 T HA 0.000 nan 4.350 nan 0.000 0.228 97 T C 0.000 174.704 174.700 0.007 0.000 1.109 97 T CA 0.000 62.103 62.100 0.005 0.000 1.349 97 T CB 0.000 68.871 68.868 0.005 0.000 0.612 98 D N 2.329 122.733 120.400 0.007 0.000 2.371 98 D HA 0.118 4.760 4.640 0.003 0.000 0.221 98 D C 2.094 178.399 176.300 0.008 0.000 0.986 98 D CA 1.616 55.621 54.000 0.008 0.000 0.899 98 D CB -0.189 40.616 40.800 0.008 0.000 0.902 98 D HN 0.790 nan 8.370 nan 0.000 0.530 99 T N -2.061 112.497 114.554 0.008 0.000 3.031 99 T HA -0.014 4.338 4.350 0.003 0.000 0.254 99 T C 1.923 176.628 174.700 0.009 0.000 1.060 99 T CA 0.229 62.334 62.100 0.008 0.000 1.135 99 T CB 0.162 69.034 68.868 0.007 0.000 0.896 99 T HN 0.086 nan 8.240 nan 0.000 0.472 100 R N 1.067 121.572 120.500 0.008 0.000 2.073 100 R HA -0.008 4.334 4.340 0.003 0.000 0.229 100 R C 2.317 178.623 176.300 0.010 0.000 1.120 100 R CA 1.215 57.320 56.100 0.008 0.000 0.967 100 R CB -0.229 30.075 30.300 0.006 0.000 0.862 100 R HN 0.236 nan 8.270 nan 0.000 0.436 101 E N 1.069 121.275 120.200 0.010 0.000 2.031 101 E HA -0.228 4.124 4.350 0.003 0.000 0.193 101 E C 2.011 178.620 176.600 0.014 0.000 0.994 101 E CA 1.465 57.872 56.400 0.011 0.000 0.800 101 E CB -0.396 29.311 29.700 0.012 0.000 0.752 101 E HN 0.481 nan 8.360 nan 0.000 0.447 102 I N 0.538 121.117 120.570 0.014 0.000 2.335 102 I HA -0.277 3.895 4.170 0.003 0.000 0.251 102 I C 2.204 178.332 176.117 0.018 0.000 1.129 102 I CA 0.683 61.993 61.300 0.016 0.000 1.402 102 I CB 0.078 38.086 38.000 0.014 0.000 1.069 102 I HN 0.059 nan 8.210 nan 0.000 0.424 103 L N 0.966 122.199 121.223 0.016 0.000 2.056 103 L HA -0.205 4.137 4.340 0.003 0.000 0.207 103 L C 2.292 179.176 176.870 0.023 0.000 1.078 103 L CA 1.861 56.712 54.840 0.018 0.000 0.749 103 L CB -0.724 41.344 42.059 0.016 0.000 0.901 103 L HN 0.219 nan 8.230 nan 0.000 0.433 104 E N -0.920 119.292 120.200 0.020 0.000 2.110 104 E HA -0.258 4.094 4.350 0.003 0.000 0.193 104 E C 2.092 178.706 176.600 0.024 0.000 0.988 104 E CA 1.291 57.704 56.400 0.021 0.000 0.804 104 E CB 0.041 29.748 29.700 0.012 0.000 0.745 104 E HN 0.502 nan 8.360 nan 0.000 0.458 105 E N 0.190 120.404 120.200 0.023 0.000 2.072 105 E HA -0.167 4.185 4.350 0.003 0.000 0.191 105 E C 1.686 178.304 176.600 0.031 0.000 0.985 105 E CA 1.170 57.585 56.400 0.026 0.000 0.801 105 E CB 0.071 29.788 29.700 0.027 0.000 0.750 105 E HN 0.209 nan 8.360 nan 0.000 0.452 106 N N 0.242 118.960 118.700 0.030 0.000 2.084 106 N HA -0.186 4.556 4.740 0.003 0.000 0.190 106 N C 1.687 177.215 175.510 0.030 0.000 1.030 106 N CA 1.288 54.355 53.050 0.028 0.000 0.849 106 N CB -0.119 38.382 38.487 0.023 0.000 1.012 106 N HN 0.049 nan 8.380 nan 0.000 0.423 107 N N 1.152 119.879 118.700 0.045 0.000 2.084 107 N HA -0.149 4.593 4.740 0.003 0.000 0.190 107 N C 0.513 176.107 175.510 0.141 0.000 1.030 107 N CA 0.798 53.900 53.050 0.087 0.000 0.849 107 N CB -0.074 38.474 38.487 0.103 0.000 1.012 107 N HN 0.295 nan 8.380 nan 0.000 0.423 114 L N 1.417 122.663 121.223 0.037 0.000 2.017 114 L HA -0.105 4.237 4.340 0.003 0.000 0.208 114 L C 1.605 178.504 176.870 0.048 0.000 1.073 114 L CA 2.203 57.065 54.840 0.037 0.000 0.745 114 L CB -0.638 41.418 42.059 -0.006 0.000 0.894 114 L HN 0.152 nan 8.230 nan 0.000 0.432 115 N N 0.055 118.772 118.700 0.027 0.000 2.084 115 N HA -0.159 4.583 4.740 0.003 0.000 0.190 115 N C 1.949 177.488 175.510 0.049 0.000 1.030 115 N CA 1.558 54.624 53.050 0.027 0.000 0.849 115 N CB -0.310 38.178 38.487 0.002 0.000 1.012 115 N HN 0.407 nan 8.380 nan 0.000 0.423 116 R N 0.044 120.573 120.500 0.047 0.000 2.115 116 R HA -0.017 4.325 4.340 0.003 0.000 0.230 116 R C 1.938 178.337 176.300 0.164 0.000 1.111 116 R CA 0.552 56.717 56.100 0.109 0.000 0.976 116 R CB -0.314 30.061 30.300 0.126 0.000 0.870 116 R HN 0.129 nan 8.270 nan 0.000 0.445 117 L N 1.452 122.763 121.223 0.146 0.000 2.109 117 L HA -0.076 4.266 4.340 0.003 0.000 0.207 117 L C 1.731 178.725 176.870 0.206 0.000 1.086 117 L CA 1.730 56.664 54.840 0.156 0.000 0.760 117 L CB -0.175 41.951 42.059 0.112 0.000 0.910 117 L HN -0.075 nan 8.230 nan 0.000 0.437 118 K N -1.125 119.364 120.400 0.148 0.000 2.044 118 K HA -0.176 4.146 4.320 0.003 0.000 0.210 118 K C 1.895 178.596 176.600 0.169 0.000 1.049 118 K CA 2.156 58.527 56.287 0.139 0.000 0.927 118 K CB -0.488 32.061 32.500 0.081 0.000 0.713 118 K HN 0.363 nan 8.250 nan 0.000 0.443 119 T N 0.381 115.022 114.554 0.144 0.000 2.684 119 T HA -0.214 4.138 4.350 0.003 0.000 0.267 119 T C 1.574 176.408 174.700 0.223 0.000 1.036 119 T CA 1.542 63.723 62.100 0.136 0.000 1.148 119 T CB -0.459 68.463 68.868 0.090 0.000 0.863 119 T HN 0.318 nan 8.240 nan 0.000 0.436 120 Y N 1.681 122.081 120.300 0.166 0.000 2.128 120 Y HA -0.209 4.343 4.550 0.003 0.000 0.284 120 Y C 2.841 178.892 175.900 0.252 0.000 1.154 120 Y CA 1.831 60.105 58.100 0.291 0.000 1.149 120 Y CB -0.274 38.298 38.460 0.186 0.000 0.976 120 Y HN 0.087 nan 8.280 nan 0.000 0.505 121 Q N -0.691 119.295 119.800 0.311 0.000 2.119 121 Q HA -0.271 4.072 4.340 0.003 0.000 0.201 121 Q C 2.228 178.285 176.000 0.095 0.000 0.972 121 Q CA 1.941 57.838 55.803 0.157 0.000 0.847 121 Q CB -0.726 28.132 28.738 0.199 0.000 0.903 121 Q HN 0.751 nan 8.270 nan 0.000 0.433 122 Y N 0.894 121.208 120.300 0.024 0.000 2.181 122 Y HA -0.209 4.343 4.550 0.002 0.000 0.288 122 Y C 2.057 177.922 175.900 -0.058 0.000 1.146 122 Y CA 1.608 59.699 58.100 -0.014 0.000 1.164 122 Y CB -0.180 38.272 38.460 -0.013 0.000 0.982 122 Y HN 0.074 nan 8.280 nan 0.000 0.515 123 L N -0.598 120.649 121.223 0.041 0.000 2.093 123 L HA -0.219 4.124 4.340 0.003 0.000 0.208 123 L C 2.400 179.212 176.870 -0.097 0.000 1.085 123 L CA 0.963 55.721 54.840 -0.137 0.000 0.755 123 L CB -0.589 41.157 42.059 -0.523 0.000 0.904 123 L HN 0.277 nan 8.230 nan 0.000 0.435 124 L N -0.220 120.970 121.223 -0.055 0.000 2.127 124 L HA -0.244 4.098 4.340 0.003 0.000 0.211 124 L C 2.701 179.510 176.870 -0.101 0.000 1.089 124 L CA 1.358 56.152 54.840 -0.076 0.000 0.757 124 L CB -0.366 41.581 42.059 -0.186 0.000 0.899 124 L HN 0.265 nan 8.230 nan 0.000 0.434 125 K N -0.451 119.860 120.400 -0.147 0.000 2.076 125 K HA -0.065 4.257 4.320 0.003 0.000 0.204 125 K C 1.454 177.925 176.600 -0.216 0.000 1.051 125 K CA 1.024 57.206 56.287 -0.175 0.000 0.949 125 K CB 0.249 32.623 32.500 -0.209 0.000 0.726 125 K HN 0.343 nan 8.250 nan 0.000 0.443 126 N N -0.101 118.417 118.700 -0.302 0.000 2.257 126 N HA 0.004 4.747 4.740 0.003 0.000 0.200 126 N C -0.454 174.971 175.510 -0.142 0.000 1.163 126 N CA 0.230 53.113 53.050 -0.278 0.000 0.891 126 N CB 0.891 39.073 38.487 -0.508 0.000 1.067 126 N HN 0.063 nan 8.380 nan 0.000 0.497 127 E N 2.743 122.880 120.200 -0.105 0.000 2.146 127 E HA 0.267 4.619 4.350 0.003 0.000 0.282 127 E C -2.222 174.388 176.600 0.016 0.000 0.989 127 E CA -1.665 54.720 56.400 -0.025 0.000 0.799 127 E CB 1.701 31.384 29.700 -0.029 0.000 1.088 127 E HN 0.133 nan 8.360 nan 0.000 0.397 128 P HA 0.139 nan 4.420 nan 0.000 0.268 128 P C 0.101 177.454 177.300 0.089 0.000 1.204 128 P CA 0.055 63.153 63.100 -0.003 0.000 0.768 128 P CB 0.750 32.395 31.700 -0.092 0.000 0.842 129 I N 3.863 124.472 120.570 0.065 0.000 2.496 129 I HA 0.085 4.257 4.170 0.003 0.000 0.285 129 I C 1.146 177.325 176.117 0.104 0.000 1.080 129 I CA -0.260 61.132 61.300 0.153 0.000 1.404 129 I CB 0.029 38.090 38.000 0.102 0.000 1.403 129 I HN 0.288 nan 8.210 nan 0.000 0.539 130 H N 6.017 125.172 119.070 0.142 0.000 2.640 130 H HA 0.283 4.841 4.556 0.003 0.000 0.297 130 H C -0.655 174.829 175.328 0.260 0.000 1.073 130 H CA -0.595 55.550 56.048 0.163 0.000 1.305 130 H CB 1.456 31.364 29.762 0.244 0.000 1.404 130 H HN 0.258 nan 8.280 nan 0.000 0.459 131 V N 6.128 126.145 119.914 0.171 0.000 2.350 131 V HA 0.119 4.241 4.120 0.003 0.000 0.276 131 V C -0.372 175.825 176.094 0.171 0.000 1.028 131 V CA -0.564 61.799 62.300 0.104 0.000 0.860 131 V CB 0.098 31.830 31.823 -0.151 0.000 0.990 131 V HN 0.644 nan 8.190 nan 0.000 0.453 132 Y N 5.967 126.375 120.300 0.181 0.000 2.320 132 Y HA 0.640 5.192 4.550 0.003 0.000 0.334 132 Y C 0.080 176.084 175.900 0.174 0.000 1.055 132 Y CA -0.567 57.595 58.100 0.105 0.000 1.143 132 Y CB 1.300 39.822 38.460 0.103 0.000 1.193 132 Y HN 0.752 nan 8.280 nan 0.000 0.477 133 Y N -1.054 119.366 120.300 0.200 0.000 2.677 133 Y HA 0.853 5.405 4.550 0.003 0.000 0.334 133 Y C 0.463 176.461 175.900 0.164 0.000 1.154 133 Y CA -1.417 56.803 58.100 0.200 0.000 1.070 133 Y CB 1.571 40.106 38.460 0.126 0.000 1.294 133 Y HN 0.598 nan 8.280 nan 0.000 0.475 134 G N 0.089 109.114 108.800 0.375 0.000 2.336 134 G HA2 0.267 4.229 3.960 0.003 0.000 0.194 134 G HA3 0.267 4.229 3.960 0.003 0.000 0.194 134 G C -0.183 174.826 174.900 0.181 0.000 0.999 134 G CA 0.197 45.436 45.100 0.232 0.000 0.669 134 G HN 1.834 nan 8.290 nan 0.000 0.482 135 S N -1.530 114.292 115.700 0.204 0.000 2.656 135 S HA 0.579 5.051 4.470 0.003 0.000 0.265 135 S C 0.783 175.505 174.600 0.204 0.000 1.110 135 S CA -0.144 58.157 58.200 0.168 0.000 0.821 135 S CB 0.395 63.674 63.200 0.132 0.000 1.099 135 S HN 0.462 nan 8.310 nan 0.000 0.471 136 I N 1.188 121.857 120.570 0.165 0.000 2.226 136 I HA -0.147 4.025 4.170 0.003 0.000 0.245 136 I C 1.818 178.072 176.117 0.229 0.000 1.100 136 I CA 1.591 62.998 61.300 0.179 0.000 1.374 136 I CB -0.419 37.675 38.000 0.156 0.000 1.057 136 I HN 0.649 nan 8.210 nan 0.000 0.413 137 D N 1.029 121.555 120.400 0.210 0.000 2.144 137 D HA -0.131 4.511 4.640 0.003 0.000 0.200 137 D C 2.264 178.662 176.300 0.162 0.000 0.978 137 D CA 1.519 55.637 54.000 0.198 0.000 0.833 137 D CB -0.177 40.728 40.800 0.176 0.000 0.961 137 D HN 0.360 nan 8.370 nan 0.000 0.470 138 A N 0.310 123.243 122.820 0.188 0.000 1.858 138 A HA -0.222 4.100 4.320 0.003 0.000 0.216 138 A C 2.214 179.943 177.584 0.243 0.000 1.190 138 A CA 1.238 53.403 52.037 0.214 0.000 0.617 138 A CB -1.217 17.910 19.000 0.212 0.000 0.827 138 A HN 0.287 nan 8.150 nan 0.000 0.443 139 Y N 0.453 120.864 120.300 0.185 0.000 2.081 139 Y HA -0.235 4.317 4.550 0.003 0.000 0.280 139 Y C 2.756 178.651 175.900 -0.009 0.000 1.163 139 Y CA 1.918 60.141 58.100 0.206 0.000 1.135 139 Y CB -0.338 38.242 38.460 0.200 0.000 0.970 139 Y HN 0.333 nan 8.280 nan 0.000 0.498 140 A N -0.267 122.643 122.820 0.149 0.000 1.933 140 A HA -0.245 4.077 4.320 0.003 0.000 0.218 140 A C 2.142 179.601 177.584 -0.210 0.000 1.175 140 A CA 1.816 53.773 52.037 -0.133 0.000 0.628 140 A CB -0.863 17.948 19.000 -0.314 0.000 0.814 140 A HN 0.672 nan 8.150 nan 0.000 0.444 141 E N -0.435 119.668 120.200 -0.162 0.000 2.051 141 E HA -0.119 4.233 4.350 0.003 0.000 0.192 141 E C 2.073 178.385 176.600 -0.480 0.000 0.991 141 E CA 1.191 57.416 56.400 -0.291 0.000 0.799 141 E CB -0.497 29.020 29.700 -0.305 0.000 0.748 141 E HN 0.474 nan 8.360 nan 0.000 0.449 142 G N 1.470 109.983 108.800 -0.478 0.000 2.440 142 G HA2 -0.229 3.733 3.960 0.003 0.000 0.218 142 G HA3 -0.229 3.733 3.960 0.003 0.000 0.218 142 G C 1.615 176.147 174.900 -0.614 0.000 1.154 142 G CA 0.838 45.714 45.100 -0.374 0.000 0.767 142 G HN 0.239 nan 8.290 nan 0.000 0.552 143 I N 1.002 121.060 120.570 -0.853 0.000 2.202 143 I HA -0.139 4.033 4.170 0.003 0.000 0.242 143 I C 2.425 178.309 176.117 -0.388 0.000 1.091 143 I CA 1.815 62.674 61.300 -0.735 0.000 1.368 143 I CB -0.663 37.000 38.000 -0.562 0.000 1.058 143 I HN 0.174 nan 8.210 nan 0.000 0.410 144 D N 1.231 121.442 120.400 -0.314 0.000 2.133 144 D HA -0.221 4.421 4.640 0.003 0.000 0.195 144 D C 2.165 178.374 176.300 -0.152 0.000 0.997 144 D CA 1.591 55.468 54.000 -0.205 0.000 0.840 144 D CB 0.108 40.801 40.800 -0.178 0.000 0.947 144 D HN 0.199 nan 8.370 nan 0.000 0.452 145 K N -0.690 119.598 120.400 -0.188 0.000 2.155 145 K HA -0.073 4.249 4.320 0.003 0.000 0.203 145 K C 1.954 178.544 176.600 -0.016 0.000 1.052 145 K CA 0.323 56.543 56.287 -0.112 0.000 0.948 145 K CB -0.058 32.347 32.500 -0.159 0.000 0.728 145 K HN 0.187 nan 8.250 nan 0.000 0.448 146 L N 1.523 122.735 121.223 -0.019 0.000 2.044 146 L HA -0.088 4.254 4.340 0.003 0.000 0.205 146 L C 1.914 178.874 176.870 0.150 0.000 1.075 146 L CA 1.407 56.300 54.840 0.088 0.000 0.747 146 L CB -0.419 41.652 42.059 0.021 0.000 0.903 146 L HN 0.069 nan 8.230 nan 0.000 0.435 147 L N -0.589 120.677 121.223 0.071 0.000 2.012 147 L HA -0.281 4.061 4.340 0.003 0.000 0.210 147 L C 2.583 179.627 176.870 0.289 0.000 1.073 147 L CA 1.714 56.691 54.840 0.227 0.000 0.748 147 L CB -0.721 41.409 42.059 0.117 0.000 0.891 147 L HN 0.251 nan 8.230 nan 0.000 0.431 148 K N -0.596 119.886 120.400 0.137 0.000 2.097 148 K HA -0.133 4.189 4.320 0.003 0.000 0.206 148 K C 2.094 178.781 176.600 0.145 0.000 1.049 148 K CA 1.722 58.076 56.287 0.112 0.000 0.933 148 K CB -0.229 32.291 32.500 0.033 0.000 0.717 148 K HN 0.268 nan 8.250 nan 0.000 0.442 149 T N 0.208 114.860 114.554 0.163 0.000 2.720 149 T HA -0.164 4.188 4.350 0.003 0.000 0.268 149 T C 1.465 176.221 174.700 0.093 0.000 1.037 149 T CA 1.432 63.600 62.100 0.115 0.000 1.144 149 T CB -0.268 68.678 68.868 0.130 0.000 0.864 149 T HN 0.200 nan 8.240 nan 0.000 0.444 150 Y N 1.022 121.393 120.300 0.118 0.000 2.206 150 Y HA 0.216 4.767 4.550 0.003 0.000 0.292 150 Y C 2.686 178.730 175.900 0.239 0.000 1.123 150 Y CA 0.455 58.638 58.100 0.138 0.000 1.142 150 Y CB -0.849 37.634 38.460 0.039 0.000 1.006 150 Y HN 0.163 nan 8.280 nan 0.000 0.518 151 A N 0.122 123.247 122.820 0.508 0.000 1.933 151 A HA -0.195 4.127 4.320 0.003 0.000 0.218 151 A C 1.820 179.515 177.584 0.186 0.000 1.175 151 A CA 1.979 54.243 52.037 0.379 0.000 0.628 151 A CB -0.773 18.343 19.000 0.194 0.000 0.814 151 A HN 0.366 nan 8.150 nan 0.000 0.444 152 D N 0.123 120.602 120.400 0.133 0.000 2.190 152 D HA -0.088 4.554 4.640 0.003 0.000 0.200 152 D C 1.009 177.339 176.300 0.050 0.000 0.992 152 D CA 1.190 55.230 54.000 0.068 0.000 0.854 152 D CB -0.032 40.794 40.800 0.043 0.000 0.936 152 D HN 0.525 nan 8.370 nan 0.000 0.462 156 L N -3.119 118.128 121.223 0.040 0.000 2.869 156 L HA 0.745 5.087 4.340 0.003 0.000 0.265 156 L C -1.019 175.852 176.870 0.003 0.000 1.011 156 L CA -0.518 54.335 54.840 0.021 0.000 0.913 156 L CB 1.674 43.750 42.059 0.029 0.000 1.490 156 L HN -0.151 nan 8.230 nan 0.000 0.410 157 T N 0.989 115.524 114.554 -0.031 0.000 2.797 157 T HA 0.899 5.251 4.350 0.003 0.000 0.279 157 T C -0.336 174.293 174.700 -0.118 0.000 0.991 157 T CA -0.024 62.051 62.100 -0.042 0.000 0.979 157 T CB 1.548 70.407 68.868 -0.016 0.000 0.943 157 T HN 0.976 nan 8.240 nan 0.000 0.444 158 A N 2.439 125.179 122.820 -0.133 0.000 2.374 158 A HA 0.904 5.226 4.320 0.003 0.000 0.317 158 A C -0.359 177.165 177.584 -0.100 0.000 1.094 158 A CA -0.673 51.242 52.037 -0.203 0.000 0.765 158 A CB 1.328 20.122 19.000 -0.343 0.000 1.268 158 A HN 0.733 nan 8.150 nan 0.000 0.438 159 S N -0.080 115.561 115.700 -0.100 0.000 2.579 159 S HA 0.625 5.097 4.470 0.003 0.000 0.272 159 S C -1.643 172.914 174.600 -0.072 0.000 1.141 159 S CA -0.487 57.675 58.200 -0.063 0.000 0.843 159 S CB 1.550 64.733 63.200 -0.029 0.000 1.122 159 S HN 0.894 nan 8.310 nan 0.000 0.468 160 L N 1.935 123.120 121.223 -0.063 0.000 2.298 160 L HA 0.662 5.004 4.340 0.003 0.000 0.284 160 L C -1.331 175.559 176.870 0.033 0.000 1.013 160 L CA -0.194 54.613 54.840 -0.055 0.000 0.824 160 L CB 0.221 42.185 42.059 -0.158 0.000 1.221 160 L HN 0.852 nan 8.230 nan 0.000 0.418 161 C N 3.847 123.218 119.300 0.118 0.000 2.382 161 C HA 0.487 4.949 4.460 0.003 0.000 0.327 161 C C 0.150 175.280 174.990 0.234 0.000 1.250 161 C CA -0.917 58.192 59.018 0.152 0.000 1.707 161 C CB 0.825 28.632 27.740 0.112 0.000 2.272 161 C HN 0.658 nan 8.230 nan 0.000 0.506 162 H N 1.028 120.220 119.070 0.203 0.000 2.897 162 H HA 0.007 4.565 4.556 0.004 0.000 0.347 162 H C -0.764 174.594 175.328 0.050 0.000 1.068 162 H CA 1.206 57.248 56.048 -0.011 0.000 1.426 162 H CB 0.517 30.243 29.762 -0.060 0.000 1.410 162 H HN 0.793 nan 8.280 nan 0.000 0.597 163 Y N 1.954 122.206 120.300 -0.079 0.000 2.624 163 Y HA 0.128 4.680 4.550 0.004 0.000 0.302 163 Y C 0.269 176.122 175.900 -0.079 0.000 0.939 163 Y CA -0.184 57.886 58.100 -0.050 0.000 1.116 163 Y CB 0.418 38.867 38.460 -0.019 0.000 1.173 163 Y HN 0.430 nan 8.280 nan 0.000 0.631 164 S N -1.253 114.344 115.700 -0.171 0.000 2.694 164 S HA 0.068 4.540 4.470 0.003 0.000 0.225 164 S C 0.732 175.212 174.600 -0.201 0.000 1.012 164 S CA 0.731 58.830 58.200 -0.167 0.000 0.896 164 S CB 0.010 63.133 63.200 -0.129 0.000 0.838 164 S HN 0.532 nan 8.310 nan 0.000 0.604 165 T N 0.721 115.167 114.554 -0.181 0.000 2.899 165 T HA 0.361 4.713 4.350 0.003 0.000 0.284 165 T C 0.670 175.254 174.700 -0.193 0.000 1.004 165 T CA -0.434 61.571 62.100 -0.158 0.000 1.043 165 T CB 1.099 69.893 68.868 -0.124 0.000 1.013 165 T HN 0.013 nan 8.240 nan 0.000 0.518 166 Q N 1.317 121.024 119.800 -0.155 0.000 2.181 166 Q HA -0.039 4.303 4.340 0.003 0.000 0.205 166 Q C 2.282 178.206 176.000 -0.127 0.000 0.980 166 Q CA 2.082 57.795 55.803 -0.150 0.000 0.862 166 Q CB -1.057 27.620 28.738 -0.101 0.000 0.905 166 Q HN 0.924 nan 8.270 nan 0.000 0.429 167 A N 0.488 123.248 122.820 -0.101 0.000 1.902 167 A HA -0.210 4.112 4.320 0.003 0.000 0.217 167 A C 1.776 179.316 177.584 -0.073 0.000 1.181 167 A CA 1.790 53.784 52.037 -0.072 0.000 0.623 167 A CB -0.756 18.209 19.000 -0.059 0.000 0.818 167 A HN 0.473 nan 8.150 nan 0.000 0.443 168 D N -0.020 120.320 120.400 -0.099 0.000 2.123 168 D HA -0.142 4.500 4.640 0.003 0.000 0.196 168 D C 1.930 178.175 176.300 -0.092 0.000 0.992 168 D CA 1.534 55.490 54.000 -0.073 0.000 0.833 168 D CB -0.272 40.479 40.800 -0.081 0.000 0.954 168 D HN 0.550 nan 8.370 nan 0.000 0.455 169 K N 0.425 120.692 120.400 -0.222 0.000 2.031 169 K HA -0.089 4.233 4.320 0.003 0.000 0.205 169 K C 1.667 178.233 176.600 -0.056 0.000 1.049 169 K CA 0.963 57.117 56.287 -0.222 0.000 0.939 169 K CB 0.015 32.273 32.500 -0.404 0.000 0.717 169 K HN 0.037 nan 8.250 nan 0.000 0.438 170 D N 0.872 121.233 120.400 -0.065 0.000 2.144 170 D HA -0.117 4.525 4.640 0.003 0.000 0.199 170 D C 1.979 178.272 176.300 -0.011 0.000 0.984 170 D CA 1.064 55.047 54.000 -0.028 0.000 0.834 170 D CB -0.126 40.659 40.800 -0.025 0.000 0.955 170 D HN 0.141 nan 8.370 nan 0.000 0.465 171 R N -0.057 120.434 120.500 -0.016 0.000 2.096 171 R HA -0.142 4.200 4.340 0.003 0.000 0.240 171 R C 2.243 178.474 176.300 -0.115 0.000 1.139 171 R CA 0.736 56.830 56.100 -0.010 0.000 0.952 171 R CB -0.477 29.824 30.300 0.000 0.000 0.854 171 R HN 0.120 nan 8.270 nan 0.000 0.436 172 L N 0.503 121.668 121.223 -0.097 0.000 1.994 172 L HA -0.151 4.191 4.340 0.003 0.000 0.208 172 L C 2.366 179.111 176.870 -0.209 0.000 1.071 172 L CA 2.343 57.082 54.840 -0.167 0.000 0.745 172 L CB -0.775 41.293 42.059 0.015 0.000 0.892 172 L HN 0.361 nan 8.230 nan 0.000 0.431 173 T N -3.479 111.028 114.554 -0.079 0.000 3.081 173 T HA -0.061 4.291 4.350 0.003 0.000 0.255 173 T C 1.427 176.132 174.700 0.009 0.000 1.113 173 T CA 0.579 62.645 62.100 -0.057 0.000 1.082 173 T CB -0.478 68.364 68.868 -0.042 0.000 0.939 173 T HN 0.622 nan 8.240 nan 0.000 0.506 174 E N 0.598 120.838 120.200 0.066 0.000 2.338 174 E HA -0.096 4.256 4.350 0.003 0.000 0.197 174 E C 0.616 177.353 176.600 0.228 0.000 1.007 174 E CA 0.351 56.834 56.400 0.138 0.000 0.849 174 E CB -0.575 29.211 29.700 0.143 0.000 0.774 174 E HN 0.728 nan 8.360 nan 0.000 0.506 178 D N 1.331 121.766 120.400 0.058 0.000 2.483 178 D HA 0.274 4.916 4.640 0.003 0.000 0.281 178 D C -1.839 174.459 176.300 -0.004 0.000 1.174 178 D CA -1.844 52.178 54.000 0.037 0.000 0.938 178 D CB 1.773 42.607 40.800 0.057 0.000 1.002 178 D HN -0.090 nan 8.370 nan 0.000 0.501 179 P HA -0.103 nan 4.420 nan 0.000 0.215 179 P C 1.225 178.506 177.300 -0.032 0.000 1.153 179 P CA 1.081 64.161 63.100 -0.032 0.000 0.853 179 P CB 0.308 32.004 31.700 -0.007 0.000 0.788 180 A N 0.018 122.832 122.820 -0.011 0.000 1.908 180 A HA -0.268 4.054 4.320 0.003 0.000 0.218 180 A C 2.203 179.785 177.584 -0.004 0.000 1.181 180 A CA 2.367 54.402 52.037 -0.004 0.000 0.627 180 A CB -1.643 17.359 19.000 0.004 0.000 0.818 180 A HN 0.248 nan 8.150 nan 0.000 0.445 181 D N -0.659 119.739 120.400 -0.002 0.000 2.103 181 D HA -0.105 4.537 4.640 0.003 0.000 0.199 181 D C 1.758 178.043 176.300 -0.025 0.000 0.978 181 D CA 1.561 55.569 54.000 0.014 0.000 0.829 181 D CB -0.183 40.648 40.800 0.052 0.000 0.981 181 D HN 0.132 nan 8.370 nan 0.000 0.464 182 V N 0.517 120.350 119.914 -0.136 0.000 2.282 182 V HA -0.282 3.840 4.120 0.003 0.000 0.249 182 V C 2.683 178.676 176.094 -0.169 0.000 1.057 182 V CA 2.227 64.309 62.300 -0.363 0.000 1.032 182 V CB -0.891 30.589 31.823 -0.571 0.000 0.645 182 V HN 0.370 nan 8.190 nan 0.000 0.447 183 Q N 0.031 119.791 119.800 -0.067 0.000 2.084 183 Q HA -0.229 4.114 4.340 0.003 0.000 0.202 183 Q C 2.358 178.390 176.000 0.053 0.000 0.978 183 Q CA 2.400 58.226 55.803 0.039 0.000 0.844 183 Q CB -0.177 28.585 28.738 0.041 0.000 0.898 183 Q HN 0.878 nan 8.270 nan 0.000 0.426 184 T N -1.380 113.188 114.554 0.024 0.000 2.821 184 T HA -0.084 4.269 4.350 0.003 0.000 0.267 184 T C 1.776 176.496 174.700 0.033 0.000 1.046 184 T CA 0.778 62.897 62.100 0.033 0.000 1.139 184 T CB -0.236 68.647 68.868 0.025 0.000 0.871 184 T HN 0.237 nan 8.240 nan 0.000 0.454 185 R N 0.863 121.380 120.500 0.027 0.000 2.073 185 R HA 0.084 4.426 4.340 0.003 0.000 0.234 185 R C 2.610 178.911 176.300 0.001 0.000 1.134 185 R CA 1.280 57.401 56.100 0.034 0.000 0.952 185 R CB -0.792 29.562 30.300 0.090 0.000 0.850 185 R HN 0.412 nan 8.270 nan 0.000 0.433 186 L N 0.738 121.938 121.223 -0.038 0.000 2.027 186 L HA -0.191 4.151 4.340 0.003 0.000 0.206 186 L C 1.931 178.777 176.870 -0.039 0.000 1.074 186 L CA 1.183 55.944 54.840 -0.132 0.000 0.745 186 L CB -0.543 41.313 42.059 -0.338 0.000 0.898 186 L HN 0.112 nan 8.230 nan 0.000 0.433 187 D N 0.337 120.795 120.400 0.097 0.000 2.149 187 D HA -0.211 4.431 4.640 0.003 0.000 0.198 187 D C 2.031 178.372 176.300 0.068 0.000 0.990 187 D CA 1.317 55.402 54.000 0.141 0.000 0.839 187 D CB -0.190 40.680 40.800 0.117 0.000 0.948 187 D HN 0.415 nan 8.370 nan 0.000 0.460 188 R N 0.459 120.982 120.500 0.039 0.000 2.319 188 R HA 0.074 4.416 4.340 0.003 0.000 0.204 188 R C 0.152 176.461 176.300 0.016 0.000 0.954 188 R CA 0.058 56.173 56.100 0.026 0.000 1.066 188 R CB 0.082 30.395 30.300 0.022 0.000 0.991 188 R HN -0.234 nan 8.270 nan 0.000 0.486 189 K N 0.780 121.185 120.400 0.007 0.000 3.299 189 K HA -0.092 4.230 4.320 0.003 0.000 0.284 189 K C -1.288 175.310 176.600 -0.004 0.000 1.235 189 K CA 0.986 57.274 56.287 0.001 0.000 0.833 189 K CB -1.461 31.049 32.500 0.016 0.000 1.330 189 K HN 0.476 nan 8.250 nan 0.000 0.510 190 D N -0.004 120.385 120.400 -0.018 0.000 2.228 190 D HA 0.357 4.999 4.640 0.003 0.000 0.247 190 D C 0.468 176.730 176.300 -0.064 0.000 0.995 190 D CA -0.639 53.343 54.000 -0.030 0.000 0.903 190 D CB 1.606 42.397 40.800 -0.015 0.000 1.205 190 D HN -0.214 nan 8.370 nan 0.000 0.459 191 V N 1.506 121.345 119.914 -0.125 0.000 2.740 191 V HA -0.029 4.093 4.120 0.003 0.000 0.303 191 V C -0.324 175.632 176.094 -0.230 0.000 1.054 191 V CA 0.130 62.282 62.300 -0.245 0.000 1.106 191 V CB 0.021 31.562 31.823 -0.471 0.000 0.957 191 V HN 0.454 nan 8.190 nan 0.000 0.486 192 Y N 4.756 124.827 120.300 -0.381 0.000 2.341 192 Y HA 0.622 5.174 4.550 0.004 0.000 0.338 192 Y C -0.977 174.697 175.900 -0.377 0.000 0.965 192 Y CA -0.877 57.056 58.100 -0.278 0.000 1.108 192 Y CB 1.235 39.605 38.460 -0.149 0.000 1.180 192 Y HN 0.566 nan 8.280 nan 0.000 0.458 193 Y N 4.337 124.233 120.300 -0.672 0.000 2.429 193 Y HA 0.267 4.819 4.550 0.004 0.000 0.342 193 Y C 0.102 175.480 175.900 -0.869 0.000 1.004 193 Y CA -1.219 56.562 58.100 -0.532 0.000 1.075 193 Y CB 1.055 39.328 38.460 -0.313 0.000 1.214 193 Y HN 0.655 nan 8.280 nan 0.000 0.455 194 D N 1.170 121.430 120.400 -0.233 0.000 2.377 194 D HA -0.015 4.627 4.640 0.003 0.000 0.245 194 D C 0.329 176.525 176.300 -0.174 0.000 1.196 194 D CA -0.246 53.679 54.000 -0.125 0.000 0.962 194 D CB 1.068 41.942 40.800 0.124 0.000 1.127 194 D HN 0.466 nan 8.370 nan 0.000 0.471 195 Q N 0.237 119.847 119.800 -0.316 0.000 2.369 195 Q HA -0.088 4.254 4.340 0.003 0.000 0.206 195 Q C 1.008 176.699 176.000 -0.516 0.000 0.963 195 Q CA 1.079 56.576 55.803 -0.511 0.000 0.894 195 Q CB -0.314 27.971 28.738 -0.757 0.000 0.965 195 Q HN 0.651 nan 8.270 nan 0.000 0.475 196 Y N -1.083 119.224 120.300 0.012 0.000 2.467 196 Y HA 0.316 4.868 4.550 0.003 0.000 0.250 196 Y C 1.259 177.177 175.900 0.030 0.000 1.155 196 Y CA 0.025 58.137 58.100 0.020 0.000 1.249 196 Y CB 0.823 39.301 38.460 0.030 0.000 1.146 196 Y HN 0.163 nan 8.280 nan 0.000 0.524 197 G N 0.862 109.740 108.800 0.130 0.000 2.182 197 G HA2 -0.252 3.710 3.960 0.003 0.000 0.248 197 G HA3 -0.252 3.710 3.960 0.003 0.000 0.248 197 G C 0.875 175.860 174.900 0.141 0.000 1.042 197 G CA 0.348 45.519 45.100 0.119 0.000 0.775 197 G HN 0.263 nan 8.290 nan 0.000 0.501 198 K N -1.159 119.335 120.400 0.156 0.000 2.399 198 K HA 0.386 4.708 4.320 0.003 0.000 0.196 198 K C 0.619 177.297 176.600 0.130 0.000 1.103 198 K CA 0.523 56.890 56.287 0.134 0.000 0.986 198 K CB 1.419 33.999 32.500 0.133 0.000 0.952 198 K HN 0.452 nan 8.250 nan 0.000 0.541 199 V N 1.876 121.882 119.914 0.154 0.000 2.638 199 V HA 0.392 4.514 4.120 0.003 0.000 0.306 199 V C -0.696 175.488 176.094 0.151 0.000 1.052 199 V CA -1.017 61.371 62.300 0.146 0.000 0.885 199 V CB 2.444 34.377 31.823 0.184 0.000 0.999 199 V HN -0.242 nan 8.190 nan 0.000 0.424 200 V N 5.864 125.837 119.914 0.098 0.000 2.487 200 V HA 0.566 4.688 4.120 0.003 0.000 0.298 200 V C -0.524 175.552 176.094 -0.031 0.000 1.028 200 V CA -0.490 61.812 62.300 0.004 0.000 0.860 200 V CB 1.777 33.642 31.823 0.070 0.000 0.991 200 V HN 0.672 nan 8.190 nan 0.000 0.427 201 L N 6.052 127.237 121.223 -0.064 0.000 2.333 201 L HA 0.662 5.004 4.340 0.003 0.000 0.280 201 L C -0.835 175.980 176.870 -0.093 0.000 1.004 201 L CA -0.415 54.395 54.840 -0.050 0.000 0.820 201 L CB 1.963 44.008 42.059 -0.022 0.000 1.247 201 L HN 0.508 nan 8.230 nan 0.000 0.416 202 I N 4.204 124.742 120.570 -0.053 0.000 2.448 202 I HA 0.333 4.505 4.170 0.003 0.000 0.281 202 I C -2.396 173.740 176.117 0.032 0.000 1.027 202 I CA -1.981 59.325 61.300 0.010 0.000 1.111 202 I CB 1.898 39.956 38.000 0.096 0.000 1.236 202 I HN 0.252 nan 8.210 nan 0.000 0.452 203 P HA 0.115 nan 4.420 nan 0.000 0.268 203 P C -1.014 176.405 177.300 0.198 0.000 1.204 203 P CA 0.249 63.358 63.100 0.015 0.000 0.768 203 P CB 0.363 32.035 31.700 -0.045 0.000 0.842 204 F N 2.199 122.171 119.950 0.036 0.000 2.581 204 F HA 0.509 5.038 4.527 0.004 0.000 0.311 204 F C -1.141 174.743 175.800 0.141 0.000 1.113 204 F CA -0.212 57.833 58.000 0.074 0.000 0.935 204 F CB 1.663 40.697 39.000 0.057 0.000 1.232 204 F HN 0.075 nan 8.300 nan 0.000 0.445 205 T N 7.042 121.233 114.554 -0.604 0.000 2.840 205 T HA 0.577 4.929 4.350 0.003 0.000 0.287 205 T C -0.563 173.788 174.700 -0.581 0.000 0.991 205 T CA -0.354 61.521 62.100 -0.375 0.000 0.964 205 T CB 1.052 69.815 68.868 -0.175 0.000 0.954 205 T HN 0.418 nan 8.240 nan 0.000 0.438 206 I N 3.432 123.812 120.570 -0.317 0.000 2.330 206 I HA 0.293 4.466 4.170 0.003 0.000 0.289 206 I C 1.041 177.069 176.117 -0.149 0.000 1.001 206 I CA -0.479 60.640 61.300 -0.302 0.000 1.193 206 I CB 0.853 38.728 38.000 -0.208 0.000 1.345 206 I HN 0.823 nan 8.210 nan 0.000 0.461 207 E N 2.427 122.516 120.200 -0.184 0.000 3.418 207 E HA -0.379 3.973 4.350 0.003 0.000 0.455 207 E C 1.161 177.722 176.600 -0.065 0.000 1.600 207 E CA 2.519 58.855 56.400 -0.106 0.000 1.186 207 E CB -0.795 28.859 29.700 -0.076 0.000 1.319 207 E HN 0.838 nan 8.360 nan 0.000 0.429 208 T N -1.279 113.256 114.554 -0.032 0.000 3.054 208 T HA 0.196 4.548 4.350 0.003 0.000 0.255 208 T C 0.429 175.119 174.700 -0.016 0.000 1.035 208 T CA -0.052 62.035 62.100 -0.022 0.000 0.941 208 T CB 0.385 69.246 68.868 -0.012 0.000 1.026 208 T HN 0.139 nan 8.240 nan 0.000 0.533 209 Q N 1.777 121.580 119.800 0.005 0.000 2.271 209 Q HA 0.426 4.768 4.340 0.003 0.000 0.258 209 Q C -0.952 175.029 176.000 -0.032 0.000 0.936 209 Q CA -0.773 55.023 55.803 -0.012 0.000 0.909 209 Q CB 1.223 30.002 28.738 0.068 0.000 1.253 209 Q HN 0.223 nan 8.270 nan 0.000 0.440 210 N N 1.983 120.601 118.700 -0.136 0.000 2.456 210 N HA 0.408 5.150 4.740 0.003 0.000 0.288 210 N C -1.233 174.158 175.510 -0.200 0.000 1.059 210 N CA 0.119 53.142 53.050 -0.045 0.000 0.946 210 N CB 0.824 39.350 38.487 0.065 0.000 1.150 210 N HN 0.415 nan 8.380 nan 0.000 0.479 211 Y N -0.764 119.613 120.300 0.128 0.000 2.677 211 Y HA 0.610 5.162 4.550 0.004 0.000 0.334 211 Y C -0.402 175.568 175.900 0.116 0.000 1.154 211 Y CA -0.999 57.190 58.100 0.149 0.000 1.070 211 Y CB 1.582 40.136 38.460 0.157 0.000 1.294 211 Y HN 0.043 nan 8.280 nan 0.000 0.475 212 V N 2.357 122.420 119.914 0.249 0.000 2.569 212 V HA 0.354 4.476 4.120 0.003 0.000 0.301 212 V C -0.710 175.421 176.094 0.062 0.000 1.044 212 V CA -0.846 61.493 62.300 0.066 0.000 0.874 212 V CB 1.742 33.492 31.823 -0.122 0.000 1.002 212 V HN 0.506 nan 8.190 nan 0.000 0.424 213 I N 4.619 125.197 120.570 0.013 0.000 2.421 213 I HA 0.235 4.407 4.170 0.003 0.000 0.291 213 I C 0.536 176.613 176.117 -0.066 0.000 1.089 213 I CA 0.206 61.464 61.300 -0.070 0.000 1.354 213 I CB 0.413 38.322 38.000 -0.150 0.000 1.413 213 I HN 0.503 nan 8.210 nan 0.000 0.513 214 K N 8.056 128.416 120.400 -0.067 0.000 2.262 214 K HA 0.494 4.816 4.320 0.003 0.000 0.282 214 K C -1.137 175.401 176.600 -0.102 0.000 1.066 214 K CA -0.459 55.791 56.287 -0.062 0.000 0.901 214 K CB 0.583 33.060 32.500 -0.039 0.000 1.089 214 K HN 0.572 nan 8.250 nan 0.000 0.476 215 L N 4.770 125.935 121.223 -0.098 0.000 2.305 215 L HA 0.411 4.753 4.340 0.003 0.000 0.284 215 L C 0.068 176.916 176.870 -0.037 0.000 1.013 215 L CA -0.768 53.990 54.840 -0.135 0.000 0.819 215 L CB 1.618 43.573 42.059 -0.173 0.000 1.227 215 L HN 0.768 nan 8.230 nan 0.000 0.417 216 T N -0.695 113.841 114.554 -0.031 0.000 2.916 216 T HA 0.755 5.107 4.350 0.003 0.000 0.292 216 T C -0.544 174.167 174.700 0.018 0.000 1.064 216 T CA -0.869 61.244 62.100 0.022 0.000 1.011 216 T CB 2.266 71.157 68.868 0.039 0.000 1.152 216 T HN 0.439 nan 8.240 nan 0.000 0.510 217 S N -0.709 115.014 115.700 0.039 0.000 2.542 217 S HA 0.337 4.809 4.470 0.003 0.000 0.276 217 S C -0.294 174.326 174.600 0.034 0.000 1.148 217 S CA -0.618 57.602 58.200 0.032 0.000 0.886 217 S CB 1.734 64.958 63.200 0.040 0.000 1.109 217 S HN 0.741 nan 8.310 nan 0.000 0.458 218 D N 1.840 122.252 120.400 0.020 0.000 2.183 218 D HA -0.021 4.621 4.640 0.003 0.000 0.203 218 D C 1.828 178.134 176.300 0.011 0.000 0.969 218 D CA 1.667 55.676 54.000 0.014 0.000 0.842 218 D CB 0.122 40.924 40.800 0.005 0.000 0.957 218 D HN 0.572 nan 8.370 nan 0.000 0.484 219 S N -0.258 115.445 115.700 0.005 0.000 2.291 219 S HA 0.166 4.638 4.470 0.003 0.000 0.185 219 S C 0.851 175.462 174.600 0.019 0.000 0.996 219 S CA -0.079 58.120 58.200 -0.001 0.000 0.997 219 S CB 0.629 63.812 63.200 -0.028 0.000 0.899 219 S HN 0.057 nan 8.310 nan 0.000 0.493 220 I N 1.407 121.988 120.570 0.018 0.000 2.680 220 I HA 0.450 4.622 4.170 0.003 0.000 0.291 220 I C -1.845 174.335 176.117 0.106 0.000 1.244 220 I CA -0.971 60.365 61.300 0.060 0.000 1.042 220 I CB 2.485 40.512 38.000 0.045 0.000 1.277 220 I HN 0.421 nan 8.210 nan 0.000 0.423 221 V N 1.893 121.904 119.914 0.163 0.000 2.709 221 V HA 0.921 5.043 4.120 0.003 0.000 0.308 221 V C -0.245 176.014 176.094 0.275 0.000 1.062 221 V CA -0.343 62.099 62.300 0.237 0.000 0.901 221 V CB 1.327 33.256 31.823 0.177 0.000 1.003 221 V HN 0.852 nan 8.190 nan 0.000 0.425 222 T N -0.609 114.153 114.554 0.348 0.000 2.669 222 T HA 0.452 4.804 4.350 0.003 0.000 0.283 222 T C 0.889 175.770 174.700 0.302 0.000 1.019 222 T CA 0.224 62.471 62.100 0.246 0.000 1.039 222 T CB 1.735 70.738 68.868 0.224 0.000 1.374 222 T HN 0.870 nan 8.240 nan 0.000 0.523 223 E N 0.630 120.911 120.200 0.135 0.000 2.233 223 E HA -0.188 4.164 4.350 0.003 0.000 0.199 223 E C 1.518 178.196 176.600 0.130 0.000 1.004 223 E CA 1.560 58.058 56.400 0.164 0.000 0.819 223 E CB -0.953 28.702 29.700 -0.075 0.000 0.738 223 E HN 0.685 nan 8.360 nan 0.000 0.478 224 F N 2.389 122.267 119.950 -0.120 0.000 2.126 224 F HA -0.158 4.370 4.527 0.002 0.000 0.299 224 F C 2.181 177.978 175.800 -0.005 0.000 1.096 224 F CA 1.927 59.773 58.000 -0.256 0.000 1.255 224 F CB -0.168 38.238 39.000 -0.989 0.000 0.997 224 F HN 0.010 nan 8.300 nan 0.000 0.479 225 D N -1.275 119.350 120.400 0.375 0.000 2.149 225 D HA -0.213 4.429 4.640 0.003 0.000 0.201 225 D C 1.994 178.542 176.300 0.413 0.000 0.972 225 D CA 1.070 55.349 54.000 0.465 0.000 0.835 225 D CB -0.766 40.311 40.800 0.461 0.000 0.966 225 D HN 0.340 nan 8.370 nan 0.000 0.476 226 Y N 2.214 122.643 120.300 0.215 0.000 2.102 226 Y HA -0.255 4.297 4.550 0.003 0.000 0.280 226 Y C 2.199 178.156 175.900 0.094 0.000 1.178 226 Y CA 1.485 59.669 58.100 0.140 0.000 1.146 226 Y CB -0.551 37.984 38.460 0.124 0.000 0.968 226 Y HN -0.112 nan 8.280 nan 0.000 0.504 227 L N -0.608 120.606 121.223 -0.015 0.000 2.027 227 L HA -0.228 4.114 4.340 0.003 0.000 0.206 227 L C 2.559 179.302 176.870 -0.211 0.000 1.074 227 L CA 1.326 56.053 54.840 -0.189 0.000 0.745 227 L CB -0.623 41.379 42.059 -0.096 0.000 0.898 227 L HN 0.310 nan 8.230 nan 0.000 0.433 228 L N -1.496 119.640 121.223 -0.145 0.000 2.027 228 L HA -0.194 4.148 4.340 0.003 0.000 0.206 228 L C 2.458 179.127 176.870 -0.334 0.000 1.074 228 L CA 1.381 56.023 54.840 -0.330 0.000 0.745 228 L CB -0.432 41.420 42.059 -0.345 0.000 0.898 228 L HN 0.107 nan 8.230 nan 0.000 0.433 229 F N -0.104 119.773 119.950 -0.122 0.000 2.259 229 F HA -0.169 4.361 4.527 0.004 0.000 0.298 229 F C 2.831 178.500 175.800 -0.217 0.000 1.088 229 F CA 1.556 59.475 58.000 -0.135 0.000 1.358 229 F CB -0.705 38.242 39.000 -0.088 0.000 1.040 229 F HN 0.184 nan 8.300 nan 0.000 0.505 230 T N -3.815 110.628 114.554 -0.185 0.000 2.857 230 T HA -0.120 4.232 4.350 0.003 0.000 0.266 230 T C 2.177 176.777 174.700 -0.168 0.000 1.048 230 T CA 1.283 63.232 62.100 -0.251 0.000 1.139 230 T CB -0.726 67.871 68.868 -0.452 0.000 0.874 230 T HN 0.089 nan 8.240 nan 0.000 0.455 231 S N 1.804 117.404 115.700 -0.167 0.000 2.380 231 S HA -0.046 4.426 4.470 0.003 0.000 0.229 231 S C 1.907 176.478 174.600 -0.048 0.000 1.043 231 S CA 1.478 59.630 58.200 -0.081 0.000 1.038 231 S CB -0.658 62.504 63.200 -0.064 0.000 0.872 231 S HN 0.442 nan 8.310 nan 0.000 0.456 232 L N 1.059 122.217 121.223 -0.108 0.000 2.056 232 L HA -0.117 4.225 4.340 0.003 0.000 0.207 232 L C 2.975 179.802 176.870 -0.071 0.000 1.078 232 L CA 1.583 56.332 54.840 -0.152 0.000 0.749 232 L CB -1.174 40.690 42.059 -0.325 0.000 0.901 232 L HN 0.499 nan 8.230 nan 0.000 0.433 233 T N -4.218 110.286 114.554 -0.085 0.000 2.759 233 T HA -0.169 4.183 4.350 0.003 0.000 0.269 233 T C 1.978 176.755 174.700 0.129 0.000 1.042 233 T CA 1.643 63.733 62.100 -0.017 0.000 1.140 233 T CB -0.381 68.410 68.868 -0.128 0.000 0.864 233 T HN 0.188 nan 8.240 nan 0.000 0.455 234 S N 1.403 117.150 115.700 0.078 0.000 2.368 234 S HA 0.137 4.609 4.470 0.003 0.000 0.224 234 S C 1.965 176.620 174.600 0.092 0.000 1.029 234 S CA 1.064 59.323 58.200 0.098 0.000 0.988 234 S CB -0.453 62.779 63.200 0.053 0.000 0.838 234 S HN 0.512 nan 8.310 nan 0.000 0.462 235 I N 0.243 120.847 120.570 0.057 0.000 2.226 235 I HA -0.219 3.953 4.170 0.003 0.000 0.245 235 I C 2.199 178.356 176.117 0.068 0.000 1.100 235 I CA 1.332 62.654 61.300 0.036 0.000 1.374 235 I CB -0.386 37.607 38.000 -0.012 0.000 1.057 235 I HN 0.260 nan 8.210 nan 0.000 0.413 236 Y N 1.523 121.806 120.300 -0.028 0.000 2.128 236 Y HA -0.369 4.183 4.550 0.003 0.000 0.284 236 Y C 2.405 178.308 175.900 0.005 0.000 1.154 236 Y CA 2.149 60.225 58.100 -0.039 0.000 1.149 236 Y CB -0.266 38.140 38.460 -0.091 0.000 0.976 236 Y HN 0.210 nan 8.280 nan 0.000 0.505 237 D N -0.013 120.535 120.400 0.248 0.000 2.117 237 D HA -0.176 4.466 4.640 0.003 0.000 0.197 237 D C 2.099 178.448 176.300 0.081 0.000 0.987 237 D CA 1.385 55.530 54.000 0.242 0.000 0.829 237 D CB -0.146 40.833 40.800 0.298 0.000 0.961 237 D HN 0.462 nan 8.370 nan 0.000 0.460 238 L N 0.124 121.377 121.223 0.050 0.000 2.275 238 L HA -0.097 4.245 4.340 0.003 0.000 0.215 238 L C 2.469 179.318 176.870 -0.034 0.000 1.119 238 L CA 0.216 55.063 54.840 0.011 0.000 0.790 238 L CB 0.055 42.122 42.059 0.013 0.000 0.919 238 L HN -0.062 nan 8.230 nan 0.000 0.443 239 V N -0.042 119.825 119.914 -0.078 0.000 3.129 239 V HA -0.036 4.087 4.120 0.003 0.000 0.259 239 V C 1.270 177.275 176.094 -0.148 0.000 1.116 239 V CA 0.271 62.501 62.300 -0.117 0.000 1.127 239 V CB -0.139 31.597 31.823 -0.146 0.000 0.742 239 V HN 0.182 nan 8.190 nan 0.000 0.474 240 L N 1.358 122.490 121.223 -0.152 0.000 2.456 240 L HA 0.182 4.524 4.340 0.003 0.000 0.272 240 L C -1.357 175.441 176.870 -0.119 0.000 1.189 240 L CA -1.100 53.655 54.840 -0.142 0.000 0.846 240 L CB -0.200 41.822 42.059 -0.062 0.000 1.111 240 L HN 0.198 nan 8.230 nan 0.000 0.475 241 P HA 0.000 nan 4.420 nan 0.000 0.216 241 P CA 0.000 63.014 63.100 -0.144 0.000 0.800 241 P CB 0.000 31.584 31.700 -0.192 0.000 0.726