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 3cyq_1_K DATA FIRST_RESID 119 DATA SEQUENCE GIDPFTFENA TSDAINQDMM LYIERIAKII QKLPKRVHIN VRGFTDDTPL DATA SEQUENCE VKTRFKSHYE LAANRAYRVM KVLIQYGVNP NQLSFSSYGS TNPIAPNDSL DATA SEQUENCE ENRMKNNRVE IFFSTDANDL SKIHSILDNE FN 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 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 119 G C 0.000 174.819 174.900 -0.135 0.000 0.946 119 G CA 0.000 45.053 45.100 -0.079 0.000 0.502 120 I N 2.194 122.663 120.570 -0.168 0.000 2.379 120 I HA 0.213 4.383 4.170 0.000 0.000 0.290 120 I C -0.176 175.825 176.117 -0.195 0.000 1.063 120 I CA -0.293 60.842 61.300 -0.275 0.000 1.351 120 I CB 0.949 38.764 38.000 -0.309 0.000 1.410 120 I HN 0.231 nan 8.210 nan 0.000 0.505 121 D N 8.585 128.879 120.400 -0.176 0.000 2.313 121 D HA 0.288 4.928 4.640 0.000 0.000 0.247 121 D C -2.015 174.231 176.300 -0.090 0.000 1.094 121 D CA -1.168 52.761 54.000 -0.119 0.000 0.925 121 D CB 0.560 41.276 40.800 -0.141 0.000 1.188 121 D HN 0.229 nan 8.370 nan 0.000 0.430 122 P HA 0.150 nan 4.420 nan 0.000 0.275 122 P C -0.439 176.806 177.300 -0.092 0.000 1.266 122 P CA -0.382 62.605 63.100 -0.187 0.000 0.793 122 P CB 0.302 31.971 31.700 -0.052 0.000 1.074 123 F N -0.580 119.458 119.950 0.148 0.000 2.439 123 F HA 0.208 4.735 4.527 -0.000 0.000 0.356 123 F C 1.057 176.893 175.800 0.060 0.000 1.161 123 F CA 0.019 58.071 58.000 0.086 0.000 1.151 123 F CB -0.807 38.192 39.000 -0.002 0.000 1.222 123 F HN -0.068 nan 8.300 nan 0.000 0.558 124 T N 4.493 119.145 114.554 0.163 0.000 2.771 124 T HA 0.397 4.747 4.350 0.000 0.000 0.291 124 T C -0.017 174.705 174.700 0.036 0.000 0.954 124 T CA -0.290 61.895 62.100 0.143 0.000 1.045 124 T CB 0.320 69.245 68.868 0.095 0.000 0.917 124 T HN 0.132 nan 8.240 nan 0.000 0.484 125 F N 1.368 121.388 119.950 0.117 0.000 2.375 125 F HA 0.255 4.782 4.527 0.000 0.000 0.313 125 F C 1.953 177.797 175.800 0.074 0.000 1.176 125 F CA -0.568 57.489 58.000 0.096 0.000 1.142 125 F CB 0.718 39.771 39.000 0.088 0.000 1.275 125 F HN 0.507 nan 8.300 nan 0.000 0.544 126 E N 0.612 120.963 120.200 0.251 0.000 2.072 126 E HA -0.112 4.238 4.350 0.000 0.000 0.191 126 E C -0.098 176.582 176.600 0.133 0.000 0.985 126 E CA 1.133 57.620 56.400 0.145 0.000 0.801 126 E CB -0.338 29.437 29.700 0.124 0.000 0.750 126 E HN 0.727 nan 8.360 nan 0.000 0.452 127 N N -2.883 115.910 118.700 0.155 0.000 3.204 127 N HA 0.384 5.124 4.740 0.000 0.000 0.285 127 N C 0.317 175.895 175.510 0.114 0.000 1.536 127 N CA 0.042 53.160 53.050 0.114 0.000 0.832 127 N CB 0.432 38.976 38.487 0.095 0.000 1.645 127 N HN -0.146 nan 8.380 nan 0.000 0.586 128 A N -0.876 121.997 122.820 0.088 0.000 1.978 128 A HA -0.098 4.222 4.320 0.000 0.000 0.220 128 A C 1.594 179.224 177.584 0.078 0.000 1.170 128 A CA 2.485 54.569 52.037 0.078 0.000 0.636 128 A CB -1.374 17.673 19.000 0.078 0.000 0.810 128 A HN 0.882 nan 8.150 nan 0.000 0.448 129 T N -3.920 110.691 114.554 0.094 0.000 3.044 129 T HA 0.292 4.642 4.350 0.000 0.000 0.260 129 T C 0.716 175.496 174.700 0.134 0.000 1.019 129 T CA 0.550 62.719 62.100 0.115 0.000 0.921 129 T CB -0.215 68.741 68.868 0.146 0.000 1.053 129 T HN 0.323 nan 8.240 nan 0.000 0.533 130 S N 2.826 118.596 115.700 0.118 0.000 2.523 130 S HA 0.281 4.751 4.470 0.000 0.000 0.275 130 S C 0.426 175.083 174.600 0.095 0.000 1.281 130 S CA -0.478 57.817 58.200 0.159 0.000 1.050 130 S CB 0.520 63.838 63.200 0.196 0.000 0.937 130 S HN 0.474 nan 8.310 nan 0.000 0.492 131 D N 3.189 123.667 120.400 0.130 0.000 2.463 131 D HA 0.252 4.892 4.640 0.000 0.000 0.224 131 D C 0.393 176.891 176.300 0.331 0.000 1.174 131 D CA -0.358 53.650 54.000 0.014 0.000 0.829 131 D CB -0.151 40.652 40.800 0.005 0.000 0.993 131 D HN 0.506 nan 8.370 nan 0.000 0.497 132 A N 0.788 123.837 122.820 0.382 0.000 2.440 132 A HA 0.471 4.791 4.320 0.000 0.000 0.251 132 A C 0.266 178.001 177.584 0.252 0.000 1.089 132 A CA -0.360 51.843 52.037 0.276 0.000 0.779 132 A CB 0.179 19.286 19.000 0.178 0.000 1.022 132 A HN 0.370 nan 8.150 nan 0.000 0.492 133 I N 3.855 124.496 120.570 0.118 0.000 2.388 133 I HA 0.146 4.316 4.170 0.000 0.000 0.281 133 I C 0.048 176.154 176.117 -0.017 0.000 1.046 133 I CA -0.721 60.568 61.300 -0.018 0.000 1.187 133 I CB 0.567 38.552 38.000 -0.025 0.000 1.351 133 I HN 0.880 nan 8.210 nan 0.000 0.472 134 N N 4.963 123.643 118.700 -0.032 0.000 2.374 134 N HA 0.091 4.831 4.740 0.000 0.000 0.284 134 N C 0.521 176.028 175.510 -0.006 0.000 1.280 134 N CA -0.207 52.839 53.050 -0.007 0.000 0.963 134 N CB 0.503 38.991 38.487 0.002 0.000 1.141 134 N HN 0.373 nan 8.380 nan 0.000 0.565 135 Q N -1.067 118.739 119.800 0.009 0.000 2.187 135 Q HA 0.038 4.378 4.340 0.000 0.000 0.199 135 Q C 0.851 176.870 176.000 0.032 0.000 0.957 135 Q CA 1.126 56.941 55.803 0.021 0.000 0.857 135 Q CB -0.048 28.703 28.738 0.023 0.000 0.929 135 Q HN 0.575 nan 8.270 nan 0.000 0.453 136 D N 0.354 120.771 120.400 0.027 0.000 2.117 136 D HA -0.176 4.464 4.640 0.000 0.000 0.197 136 D C 1.730 178.078 176.300 0.080 0.000 0.987 136 D CA 1.083 55.110 54.000 0.044 0.000 0.829 136 D CB -0.107 40.709 40.800 0.027 0.000 0.961 136 D HN 0.265 nan 8.370 nan 0.000 0.460 137 M N -0.153 119.470 119.600 0.039 0.000 2.132 137 M HA -0.145 4.335 4.480 0.000 0.000 0.263 137 M C 1.984 178.276 176.300 -0.013 0.000 1.065 137 M CA 0.997 56.311 55.300 0.024 0.000 1.122 137 M CB 0.070 32.591 32.600 -0.132 0.000 1.365 137 M HN -0.108 nan 8.290 nan 0.000 0.411 138 M N 0.267 119.864 119.600 -0.004 0.000 2.082 138 M HA -0.234 4.246 4.480 0.000 0.000 0.258 138 M C 2.144 178.498 176.300 0.090 0.000 1.069 138 M CA 1.804 57.135 55.300 0.051 0.000 1.102 138 M CB -1.425 31.221 32.600 0.077 0.000 1.336 138 M HN 0.378 nan 8.290 nan 0.000 0.404 139 L N -1.630 119.643 121.223 0.084 0.000 2.131 139 L HA -0.243 4.097 4.340 0.000 0.000 0.210 139 L C 2.567 179.514 176.870 0.129 0.000 1.092 139 L CA 1.068 55.949 54.840 0.069 0.000 0.759 139 L CB -0.709 41.395 42.059 0.074 0.000 0.903 139 L HN 0.211 nan 8.230 nan 0.000 0.435 140 Y N 0.538 120.866 120.300 0.046 0.000 2.243 140 Y HA -0.124 4.426 4.550 0.000 0.000 0.293 140 Y C 2.295 178.315 175.900 0.200 0.000 1.124 140 Y CA 0.925 59.119 58.100 0.157 0.000 1.159 140 Y CB -0.283 38.310 38.460 0.222 0.000 1.008 140 Y HN 0.011 nan 8.280 nan 0.000 0.527 141 I N 0.437 120.936 120.570 -0.119 0.000 2.208 141 I HA -0.328 3.842 4.170 0.000 0.000 0.245 141 I C 2.535 178.562 176.117 -0.150 0.000 1.097 141 I CA 2.009 63.120 61.300 -0.316 0.000 1.363 141 I CB -0.515 37.212 38.000 -0.455 0.000 1.051 141 I HN 0.288 nan 8.210 nan 0.000 0.413 142 E N 1.394 121.431 120.200 -0.272 0.000 2.118 142 E HA -0.262 4.088 4.350 0.000 0.000 0.195 142 E C 2.352 178.742 176.600 -0.349 0.000 0.992 142 E CA 1.304 57.261 56.400 -0.739 0.000 0.804 142 E CB 0.042 29.188 29.700 -0.923 0.000 0.741 142 E HN 0.427 nan 8.360 nan 0.000 0.458 143 R N -0.079 120.360 120.500 -0.102 0.000 2.092 143 R HA -0.080 4.260 4.340 0.000 0.000 0.231 143 R C 2.401 178.746 176.300 0.074 0.000 1.119 143 R CA 1.046 57.150 56.100 0.007 0.000 0.970 143 R CB -0.101 30.309 30.300 0.183 0.000 0.864 143 R HN 0.283 nan 8.270 nan 0.000 0.440 144 I N 0.674 121.321 120.570 0.129 0.000 2.252 144 I HA -0.176 3.994 4.170 0.000 0.000 0.245 144 I C 2.476 178.659 176.117 0.110 0.000 1.102 144 I CA 1.183 62.589 61.300 0.176 0.000 1.385 144 I CB -1.338 36.778 38.000 0.193 0.000 1.064 144 I HN 0.127 nan 8.210 nan 0.000 0.414 145 A N 0.846 123.687 122.820 0.035 0.000 1.902 145 A HA -0.250 4.071 4.320 0.000 0.000 0.217 145 A C 2.468 180.067 177.584 0.026 0.000 1.181 145 A CA 1.850 53.911 52.037 0.040 0.000 0.623 145 A CB -0.584 18.446 19.000 0.049 0.000 0.818 145 A HN 0.373 nan 8.150 nan 0.000 0.443 146 K N -0.294 120.091 120.400 -0.025 0.000 2.001 146 K HA -0.184 4.136 4.320 0.000 0.000 0.214 146 K C 1.890 178.492 176.600 0.004 0.000 1.050 146 K CA 1.954 58.225 56.287 -0.027 0.000 0.934 146 K CB -0.400 32.056 32.500 -0.073 0.000 0.718 146 K HN 0.450 nan 8.250 nan 0.000 0.443 147 I N 1.129 121.713 120.570 0.024 0.000 2.118 147 I HA -0.351 3.819 4.170 0.000 0.000 0.241 147 I C 2.337 178.513 176.117 0.099 0.000 1.070 147 I CA 1.531 62.869 61.300 0.063 0.000 1.327 147 I CB -0.197 37.889 38.000 0.143 0.000 1.034 147 I HN 0.254 nan 8.210 nan 0.000 0.405 148 I N -0.096 120.552 120.570 0.130 0.000 2.208 148 I HA -0.346 3.824 4.170 0.000 0.000 0.245 148 I C 2.413 178.585 176.117 0.092 0.000 1.097 148 I CA 1.484 62.870 61.300 0.143 0.000 1.363 148 I CB -0.378 37.703 38.000 0.134 0.000 1.051 148 I HN 0.320 nan 8.210 nan 0.000 0.413 149 Q N 0.400 120.238 119.800 0.063 0.000 2.364 149 Q HA -0.161 4.179 4.340 0.000 0.000 0.207 149 Q C 1.861 177.884 176.000 0.038 0.000 0.970 149 Q CA 0.954 56.784 55.803 0.045 0.000 0.888 149 Q CB 0.052 28.811 28.738 0.035 0.000 0.951 149 Q HN 0.459 nan 8.270 nan 0.000 0.469 150 K N -0.092 120.330 120.400 0.036 0.000 2.418 150 K HA 0.075 4.395 4.320 0.000 0.000 0.195 150 K C 0.210 176.830 176.600 0.033 0.000 1.035 150 K CA 0.066 56.368 56.287 0.025 0.000 1.003 150 K CB 0.251 32.756 32.500 0.009 0.000 0.793 150 K HN 0.141 nan 8.250 nan 0.000 0.494 151 L N 2.264 123.520 121.223 0.054 0.000 2.452 151 L HA 0.155 4.496 4.340 0.000 0.000 0.267 151 L C -2.076 174.830 176.870 0.059 0.000 1.188 151 L CA -2.213 52.664 54.840 0.061 0.000 0.821 151 L CB -0.258 41.863 42.059 0.104 0.000 1.102 151 L HN -0.153 nan 8.230 nan 0.000 0.470 152 P HA -0.016 nan 4.420 nan 0.000 0.266 152 P C 0.066 177.416 177.300 0.084 0.000 1.195 152 P CA -0.370 62.766 63.100 0.060 0.000 0.768 152 P CB 0.373 32.106 31.700 0.054 0.000 0.838 153 K N 4.744 125.191 120.400 0.078 0.000 2.209 153 K HA -0.161 4.159 4.320 0.000 0.000 0.204 153 K C 1.232 177.926 176.600 0.156 0.000 1.048 153 K CA 1.635 57.978 56.287 0.094 0.000 0.940 153 K CB -0.442 32.102 32.500 0.072 0.000 0.729 153 K HN 0.330 nan 8.250 nan 0.000 0.451 154 R N 0.814 121.400 120.500 0.143 0.000 2.280 154 R HA 0.096 4.436 4.340 0.000 0.000 0.207 154 R C 0.093 176.529 176.300 0.227 0.000 1.043 154 R CA 0.122 56.320 56.100 0.163 0.000 1.006 154 R CB 0.049 30.401 30.300 0.087 0.000 0.885 154 R HN -0.055 nan 8.270 nan 0.000 0.467 155 V N 1.995 122.046 119.914 0.229 0.000 2.455 155 V HA 0.055 4.175 4.120 0.000 0.000 0.273 155 V C 0.297 176.607 176.094 0.360 0.000 1.045 155 V CA -0.082 62.373 62.300 0.259 0.000 0.976 155 V CB 0.711 32.658 31.823 0.208 0.000 0.993 155 V HN 0.249 nan 8.190 nan 0.000 0.475 156 H N 4.759 123.910 119.070 0.136 0.000 2.567 156 H HA 0.565 5.121 4.556 0.000 0.000 0.345 156 H C -0.836 174.569 175.328 0.128 0.000 1.169 156 H CA -0.981 55.139 56.048 0.119 0.000 1.227 156 H CB 2.363 32.182 29.762 0.094 0.000 1.607 156 H HN 0.355 nan 8.280 nan 0.000 0.534 157 I N 2.362 123.029 120.570 0.162 0.000 2.465 157 I HA 0.109 4.279 4.170 0.000 0.000 0.291 157 I C -0.018 176.155 176.117 0.093 0.000 1.014 157 I CA -0.452 60.888 61.300 0.067 0.000 1.093 157 I CB 1.590 39.599 38.000 0.015 0.000 1.267 157 I HN 0.585 nan 8.210 nan 0.000 0.431 158 N N 6.122 124.878 118.700 0.093 0.000 2.442 158 N HA 0.338 5.078 4.740 0.000 0.000 0.274 158 N C -1.457 174.137 175.510 0.140 0.000 1.002 158 N CA -0.315 52.810 53.050 0.125 0.000 0.910 158 N CB 2.329 40.888 38.487 0.118 0.000 1.244 158 N HN 0.258 nan 8.380 nan 0.000 0.492 159 V N 4.711 124.729 119.914 0.174 0.000 2.389 159 V HA 0.332 4.452 4.120 0.000 0.000 0.264 159 V C 0.533 176.756 176.094 0.215 0.000 1.049 159 V CA -0.370 62.057 62.300 0.211 0.000 0.932 159 V CB 0.055 32.018 31.823 0.234 0.000 1.011 159 V HN 0.501 nan 8.190 nan 0.000 0.475 160 R N 3.476 124.085 120.500 0.182 0.000 2.338 160 R HA 0.626 4.966 4.340 0.000 0.000 0.317 160 R C 0.355 176.629 176.300 -0.043 0.000 0.968 160 R CA -0.383 55.742 56.100 0.041 0.000 0.849 160 R CB 1.986 32.202 30.300 -0.141 0.000 1.128 160 R HN 0.819 nan 8.270 nan 0.000 0.448 161 G N 2.669 111.380 108.800 -0.150 0.000 2.371 161 G HA2 0.632 4.592 3.960 0.000 0.000 0.326 161 G HA3 0.632 4.592 3.960 0.000 0.000 0.326 161 G C -0.974 173.643 174.900 -0.471 0.000 1.127 161 G CA -0.314 44.706 45.100 -0.133 0.000 0.885 161 G HN 0.364 nan 8.290 nan 0.000 0.477 162 F N -0.228 119.762 119.950 0.067 0.000 2.613 162 F HA 0.708 5.235 4.527 0.000 0.000 0.314 162 F C 0.565 176.331 175.800 -0.057 0.000 1.075 162 F CA -0.753 57.255 58.000 0.014 0.000 0.945 162 F CB 2.775 41.779 39.000 0.006 0.000 1.310 162 F HN 0.668 nan 8.300 nan 0.000 0.467 163 T N -2.746 111.858 114.554 0.084 0.000 2.888 163 T HA 0.559 4.909 4.350 0.000 0.000 0.288 163 T C -0.810 173.827 174.700 -0.106 0.000 1.063 163 T CA -0.892 61.176 62.100 -0.054 0.000 1.010 163 T CB 1.843 70.610 68.868 -0.169 0.000 1.214 163 T HN 0.558 nan 8.240 nan 0.000 0.533 164 D N -0.099 120.215 120.400 -0.143 0.000 2.376 164 D HA 0.180 4.820 4.640 0.000 0.000 0.268 164 D C 0.480 176.557 176.300 -0.372 0.000 1.252 164 D CA -0.208 53.691 54.000 -0.167 0.000 1.041 164 D CB 0.062 40.814 40.800 -0.079 0.000 1.109 164 D HN 0.687 nan 8.370 nan 0.000 0.552 165 D N -2.880 117.372 120.400 -0.246 0.000 2.431 165 D HA 0.024 4.664 4.640 0.000 0.000 0.213 165 D C -0.243 176.050 176.300 -0.011 0.000 1.130 165 D CA -0.368 53.496 54.000 -0.227 0.000 0.834 165 D CB -0.936 39.803 40.800 -0.101 0.000 0.985 165 D HN 0.232 nan 8.370 nan 0.000 0.504 166 T N 3.740 118.305 114.554 0.019 0.000 2.656 166 T HA 0.010 4.360 4.350 0.000 0.000 0.258 166 T C -2.308 172.524 174.700 0.220 0.000 1.020 166 T CA -0.281 61.885 62.100 0.110 0.000 1.191 166 T CB 0.198 69.130 68.868 0.108 0.000 1.004 166 T HN 0.144 nan 8.240 nan 0.000 0.498 167 P HA 0.013 nan 4.420 nan 0.000 0.263 167 P C -0.146 177.192 177.300 0.062 0.000 1.175 167 P CA 0.006 63.164 63.100 0.097 0.000 0.761 167 P CB 0.349 32.083 31.700 0.058 0.000 0.794 168 L N 4.012 125.221 121.223 -0.023 0.000 2.342 168 L HA 0.202 4.542 4.340 0.000 0.000 0.285 168 L C 0.406 177.280 176.870 0.007 0.000 1.095 168 L CA -0.246 54.573 54.840 -0.034 0.000 0.843 168 L CB 0.031 42.004 42.059 -0.143 0.000 1.201 168 L HN 0.184 nan 8.230 nan 0.000 0.445 169 V N 0.430 120.365 119.914 0.035 0.000 2.815 169 V HA 0.713 4.833 4.120 0.000 0.000 0.314 169 V C 0.468 176.585 176.094 0.039 0.000 1.064 169 V CA -0.882 61.437 62.300 0.031 0.000 0.952 169 V CB 1.238 33.081 31.823 0.033 0.000 1.020 169 V HN 0.702 nan 8.190 nan 0.000 0.439 170 K N -0.599 119.817 120.400 0.026 0.000 3.540 170 K HA -0.085 4.235 4.320 0.000 0.000 0.274 170 K C 0.173 176.791 176.600 0.031 0.000 0.890 170 K CA 1.670 57.971 56.287 0.023 0.000 0.701 170 K CB -2.268 30.247 32.500 0.025 0.000 1.523 170 K HN 2.083 nan 8.250 nan 0.000 0.450 171 T N -2.045 112.524 114.554 0.024 0.000 2.932 171 T HA 0.567 4.917 4.350 0.000 0.000 0.318 171 T C 1.085 175.758 174.700 -0.044 0.000 1.265 171 T CA 0.118 62.235 62.100 0.028 0.000 1.036 171 T CB 1.271 70.220 68.868 0.136 0.000 1.209 171 T HN 0.857 nan 8.240 nan 0.000 0.484 172 R N 2.251 122.647 120.500 -0.173 0.000 2.237 172 R HA 0.182 4.522 4.340 0.000 0.000 0.219 172 R C -0.108 176.012 176.300 -0.300 0.000 1.080 172 R CA 0.778 56.714 56.100 -0.273 0.000 0.995 172 R CB -0.482 29.593 30.300 -0.376 0.000 0.875 172 R HN 0.406 nan 8.270 nan 0.000 0.462 173 F N 2.052 121.990 119.950 -0.021 0.000 2.456 173 F HA 0.228 4.755 4.527 -0.000 0.000 0.358 173 F C 1.157 176.925 175.800 -0.054 0.000 1.095 173 F CA -0.490 57.490 58.000 -0.032 0.000 1.216 173 F CB 1.391 40.371 39.000 -0.033 0.000 1.125 173 F HN -0.082 nan 8.300 nan 0.000 0.549 174 K N 0.614 121.097 120.400 0.138 0.000 2.354 174 K HA 0.138 4.458 4.320 0.000 0.000 0.194 174 K C 0.299 176.909 176.600 0.016 0.000 1.045 174 K CA 0.185 56.501 56.287 0.048 0.000 1.026 174 K CB 0.710 33.231 32.500 0.036 0.000 0.866 174 K HN 0.439 nan 8.250 nan 0.000 0.530 175 S N -0.440 115.284 115.700 0.040 0.000 2.540 175 S HA 0.235 4.705 4.470 0.000 0.000 0.275 175 S C 0.130 174.702 174.600 -0.046 0.000 1.123 175 S CA -0.705 57.498 58.200 0.005 0.000 0.907 175 S CB 1.075 64.342 63.200 0.111 0.000 1.081 175 S HN 0.243 nan 8.310 nan 0.000 0.476 176 H N 2.276 121.327 119.070 -0.031 0.000 2.387 176 H HA -0.053 4.503 4.556 0.000 0.000 0.299 176 H C 0.939 176.171 175.328 -0.160 0.000 1.099 176 H CA 2.493 58.459 56.048 -0.138 0.000 1.315 176 H CB -0.121 29.534 29.762 -0.179 0.000 1.380 176 H HN 0.734 nan 8.280 nan 0.000 0.513 177 Y N 1.089 121.417 120.300 0.048 0.000 2.151 177 Y HA -0.259 4.291 4.550 0.000 0.000 0.284 177 Y C 2.419 178.294 175.900 -0.041 0.000 1.166 177 Y CA 1.397 59.489 58.100 -0.014 0.000 1.163 177 Y CB 0.005 38.451 38.460 -0.024 0.000 0.974 177 Y HN 0.333 nan 8.280 nan 0.000 0.511 178 E N -0.346 119.929 120.200 0.125 0.000 2.072 178 E HA -0.219 4.131 4.350 0.000 0.000 0.191 178 E C 2.036 178.532 176.600 -0.175 0.000 0.985 178 E CA 1.137 57.595 56.400 0.097 0.000 0.801 178 E CB -0.325 29.541 29.700 0.276 0.000 0.750 178 E HN 0.303 nan 8.360 nan 0.000 0.452 179 L N 1.383 122.240 121.223 -0.611 0.000 1.989 179 L HA -0.167 4.173 4.340 0.000 0.000 0.211 179 L C 2.290 178.856 176.870 -0.507 0.000 1.071 179 L CA 2.218 56.354 54.840 -1.172 0.000 0.749 179 L CB -0.833 40.651 42.059 -0.958 0.000 0.890 179 L HN 0.048 nan 8.230 nan 0.000 0.431 180 A N -0.397 122.267 122.820 -0.259 0.000 1.892 180 A HA -0.200 4.120 4.320 0.000 0.000 0.218 180 A C 2.462 180.028 177.584 -0.029 0.000 1.188 180 A CA 2.333 54.292 52.037 -0.131 0.000 0.631 180 A CB -1.354 17.602 19.000 -0.073 0.000 0.822 180 A HN 0.642 nan 8.150 nan 0.000 0.447 181 A N -0.208 122.641 122.820 0.048 0.000 1.933 181 A HA -0.215 4.105 4.320 0.000 0.000 0.218 181 A C 1.922 179.593 177.584 0.144 0.000 1.175 181 A CA 2.011 54.168 52.037 0.199 0.000 0.628 181 A CB -0.751 18.378 19.000 0.216 0.000 0.814 181 A HN 0.645 nan 8.150 nan 0.000 0.444 182 N N -0.837 117.891 118.700 0.046 0.000 2.188 182 N HA -0.082 4.658 4.740 0.000 0.000 0.184 182 N C 1.907 177.427 175.510 0.017 0.000 1.018 182 N CA 1.193 54.292 53.050 0.082 0.000 0.858 182 N CB -0.172 38.413 38.487 0.163 0.000 0.989 182 N HN 0.476 nan 8.380 nan 0.000 0.426 183 R N 0.268 120.686 120.500 -0.136 0.000 2.083 183 R HA -0.065 4.275 4.340 0.000 0.000 0.237 183 R C 2.133 178.461 176.300 0.046 0.000 1.137 183 R CA 1.545 57.525 56.100 -0.201 0.000 0.951 183 R CB -0.332 29.643 30.300 -0.541 0.000 0.851 183 R HN 0.211 nan 8.270 nan 0.000 0.434 184 A N 0.181 123.051 122.820 0.082 0.000 1.872 184 A HA -0.177 4.143 4.320 0.000 0.000 0.214 184 A C 1.987 179.584 177.584 0.022 0.000 1.187 184 A CA 0.976 53.111 52.037 0.163 0.000 0.614 184 A CB -0.766 18.406 19.000 0.286 0.000 0.826 184 A HN 0.432 nan 8.150 nan 0.000 0.442 185 Y N 0.982 121.067 120.300 -0.359 0.000 2.114 185 Y HA -0.278 4.272 4.550 0.000 0.000 0.282 185 Y C 2.441 178.156 175.900 -0.309 0.000 1.165 185 Y CA 2.234 59.895 58.100 -0.731 0.000 1.148 185 Y CB -0.442 37.516 38.460 -0.837 0.000 0.972 185 Y HN 0.272 nan 8.280 nan 0.000 0.504 186 R N -0.804 119.515 120.500 -0.301 0.000 2.081 186 R HA -0.138 4.202 4.340 0.000 0.000 0.235 186 R C 2.220 178.392 176.300 -0.214 0.000 1.131 186 R CA 1.733 57.669 56.100 -0.274 0.000 0.960 186 R CB -0.633 29.645 30.300 -0.037 0.000 0.856 186 R HN 0.283 nan 8.270 nan 0.000 0.436 187 V N 1.204 121.058 119.914 -0.099 0.000 2.358 187 V HA -0.267 3.853 4.120 0.000 0.000 0.246 187 V C 2.360 178.376 176.094 -0.131 0.000 1.047 187 V CA 1.742 63.971 62.300 -0.119 0.000 1.035 187 V CB -0.420 31.384 31.823 -0.031 0.000 0.658 187 V HN 0.365 nan 8.190 nan 0.000 0.452 188 M N -0.422 119.108 119.600 -0.118 0.000 2.108 188 M HA -0.219 4.261 4.480 0.000 0.000 0.261 188 M C 2.351 178.547 176.300 -0.173 0.000 1.066 188 M CA 1.868 57.112 55.300 -0.094 0.000 1.107 188 M CB -0.239 32.339 32.600 -0.037 0.000 1.356 188 M HN 0.214 nan 8.290 nan 0.000 0.406 189 K N -0.441 119.756 120.400 -0.339 0.000 2.063 189 K HA -0.152 4.169 4.320 0.000 0.000 0.208 189 K C 1.776 178.246 176.600 -0.217 0.000 1.048 189 K CA 1.702 57.795 56.287 -0.324 0.000 0.928 189 K CB -0.441 31.780 32.500 -0.465 0.000 0.713 189 K HN 0.315 nan 8.250 nan 0.000 0.442 190 V N 2.077 121.868 119.914 -0.204 0.000 2.307 190 V HA -0.231 3.889 4.120 0.000 0.000 0.245 190 V C 2.359 178.409 176.094 -0.072 0.000 1.045 190 V CA 1.469 63.658 62.300 -0.184 0.000 1.024 190 V CB -0.514 31.221 31.823 -0.146 0.000 0.651 190 V HN 0.251 nan 8.190 nan 0.000 0.449 191 L N -0.505 120.712 121.223 -0.010 0.000 2.043 191 L HA -0.244 4.096 4.340 0.000 0.000 0.212 191 L C 2.405 179.301 176.870 0.042 0.000 1.075 191 L CA 1.856 56.736 54.840 0.066 0.000 0.752 191 L CB -0.612 41.471 42.059 0.040 0.000 0.891 191 L HN 0.269 nan 8.230 nan 0.000 0.432 192 I N -0.782 119.773 120.570 -0.024 0.000 2.226 192 I HA -0.317 3.853 4.170 0.000 0.000 0.245 192 I C 2.631 178.718 176.117 -0.050 0.000 1.100 192 I CA 1.327 62.609 61.300 -0.030 0.000 1.374 192 I CB -0.287 37.686 38.000 -0.046 0.000 1.057 192 I HN 0.333 nan 8.210 nan 0.000 0.413 193 Q N -0.366 119.359 119.800 -0.124 0.000 2.170 193 Q HA -0.179 4.162 4.340 0.000 0.000 0.203 193 Q C 1.554 177.433 176.000 -0.201 0.000 0.976 193 Q CA 1.427 57.107 55.803 -0.205 0.000 0.858 193 Q CB -0.030 28.498 28.738 -0.350 0.000 0.907 193 Q HN 0.602 nan 8.270 nan 0.000 0.433 194 Y N -1.275 119.002 120.300 -0.039 0.000 2.471 194 Y HA 0.118 4.668 4.550 -0.000 0.000 0.286 194 Y C 1.335 177.226 175.900 -0.015 0.000 1.188 194 Y CA 0.100 58.185 58.100 -0.026 0.000 1.286 194 Y CB 0.839 39.282 38.460 -0.028 0.000 1.072 194 Y HN 0.237 nan 8.280 nan 0.000 0.517 195 G N -0.346 108.516 108.800 0.103 0.000 2.184 195 G HA2 -0.249 3.711 3.960 0.000 0.000 0.206 195 G HA3 -0.249 3.711 3.960 0.000 0.000 0.206 195 G C -0.085 174.846 174.900 0.052 0.000 0.995 195 G CA -0.145 44.993 45.100 0.064 0.000 0.651 195 G HN 0.048 nan 8.290 nan 0.000 0.511 196 V N 1.626 121.575 119.914 0.059 0.000 2.655 196 V HA 0.270 4.390 4.120 0.000 0.000 0.300 196 V C 1.052 177.158 176.094 0.020 0.000 1.044 196 V CA -0.163 62.162 62.300 0.041 0.000 1.095 196 V CB 1.346 33.198 31.823 0.048 0.000 0.952 196 V HN 0.482 nan 8.190 nan 0.000 0.485 197 N N 7.224 125.928 118.700 0.008 0.000 2.438 197 N HA 0.088 4.828 4.740 0.000 0.000 0.267 197 N C -1.474 174.027 175.510 -0.015 0.000 1.222 197 N CA -1.552 51.495 53.050 -0.005 0.000 0.930 197 N CB 1.267 39.746 38.487 -0.013 0.000 1.083 197 N HN 0.263 nan 8.380 nan 0.000 0.476 198 P HA -0.192 nan 4.420 nan 0.000 0.218 198 P C 0.974 178.273 177.300 -0.002 0.000 1.154 198 P CA 1.256 64.364 63.100 0.013 0.000 0.872 198 P CB 0.160 31.876 31.700 0.026 0.000 0.790 199 N N -0.518 118.172 118.700 -0.017 0.000 2.192 199 N HA -0.193 4.547 4.740 0.000 0.000 0.188 199 N C 1.563 176.956 175.510 -0.196 0.000 1.013 199 N CA 1.268 54.300 53.050 -0.030 0.000 0.863 199 N CB -0.497 37.989 38.487 -0.002 0.000 0.990 199 N HN 0.228 nan 8.380 nan 0.000 0.430 200 Q N -0.949 118.674 119.800 -0.294 0.000 2.403 200 Q HA 0.192 4.532 4.340 0.000 0.000 0.203 200 Q C -0.400 175.436 176.000 -0.274 0.000 0.932 200 Q CA 0.165 55.619 55.803 -0.582 0.000 0.945 200 Q CB 0.499 29.056 28.738 -0.303 0.000 1.045 200 Q HN 0.362 nan 8.270 nan 0.000 0.511 201 L N 0.054 121.228 121.223 -0.081 0.000 2.370 201 L HA 0.484 4.824 4.340 0.000 0.000 0.266 201 L C -0.393 176.541 176.870 0.108 0.000 1.002 201 L CA -0.660 54.203 54.840 0.038 0.000 0.818 201 L CB 2.169 44.260 42.059 0.052 0.000 1.325 201 L HN -0.036 nan 8.230 nan 0.000 0.418 202 S N 1.050 116.839 115.700 0.149 0.000 2.625 202 S HA 0.792 5.262 4.470 0.000 0.000 0.271 202 S C -1.142 173.609 174.600 0.251 0.000 1.161 202 S CA -0.752 57.552 58.200 0.173 0.000 0.820 202 S CB 2.183 65.435 63.200 0.086 0.000 1.137 202 S HN 0.475 nan 8.310 nan 0.000 0.470 203 F N -0.766 119.230 119.950 0.076 0.000 2.588 203 F HA 0.931 5.458 4.527 0.000 0.000 0.310 203 F C -0.993 174.834 175.800 0.045 0.000 1.082 203 F CA -0.647 57.400 58.000 0.080 0.000 0.929 203 F CB 1.685 40.757 39.000 0.120 0.000 1.254 203 F HN 0.644 nan 8.300 nan 0.000 0.455 204 S N 1.181 116.884 115.700 0.006 0.000 2.546 204 S HA 0.605 5.075 4.470 0.000 0.000 0.274 204 S C -1.354 173.241 174.600 -0.007 0.000 1.121 204 S CA -0.907 57.210 58.200 -0.138 0.000 0.887 204 S CB 1.728 64.885 63.200 -0.071 0.000 1.094 204 S HN 0.850 nan 8.310 nan 0.000 0.474 205 S N 0.822 116.449 115.700 -0.123 0.000 2.437 205 S HA 0.527 4.997 4.470 0.000 0.000 0.305 205 S C -0.787 173.723 174.600 -0.150 0.000 1.109 205 S CA -0.445 57.739 58.200 -0.028 0.000 1.099 205 S CB 0.233 63.488 63.200 0.091 0.000 1.004 205 S HN 0.693 nan 8.310 nan 0.000 0.475 206 Y N 3.813 123.998 120.300 -0.191 0.000 2.467 206 Y HA 0.290 4.840 4.550 0.000 0.000 0.250 206 Y C 1.852 177.636 175.900 -0.194 0.000 1.155 206 Y CA 0.299 58.328 58.100 -0.119 0.000 1.249 206 Y CB 0.211 38.452 38.460 -0.364 0.000 1.146 206 Y HN 1.045 nan 8.280 nan 0.000 0.524 207 G N 1.117 109.759 108.800 -0.264 0.000 2.634 207 G HA2 -0.429 3.531 3.960 0.000 0.000 0.309 207 G HA3 -0.429 3.531 3.960 0.000 0.000 0.309 207 G C 1.180 175.936 174.900 -0.240 0.000 1.265 207 G CA 0.837 45.595 45.100 -0.570 0.000 0.998 207 G HN 0.591 nan 8.290 nan 0.000 0.551 208 S N 0.253 115.781 115.700 -0.286 0.000 2.577 208 S HA 0.417 4.887 4.470 0.000 0.000 0.219 208 S C 1.123 175.696 174.600 -0.046 0.000 0.962 208 S CA 1.125 59.220 58.200 -0.175 0.000 0.921 208 S CB -0.424 62.601 63.200 -0.291 0.000 0.789 208 S HN 1.927 nan 8.310 nan 0.000 0.497 209 T N 0.635 115.200 114.554 0.018 0.000 2.766 209 T HA 0.258 4.608 4.350 0.000 0.000 0.295 209 T C 0.312 175.130 174.700 0.196 0.000 1.024 209 T CA -0.399 61.770 62.100 0.115 0.000 1.018 209 T CB -0.158 68.822 68.868 0.186 0.000 1.002 209 T HN 0.411 nan 8.240 nan 0.000 0.532 210 N N 0.767 119.544 118.700 0.129 0.000 2.705 210 N HA -0.105 4.635 4.740 0.000 0.000 0.255 210 N C -2.353 173.107 175.510 -0.084 0.000 1.008 210 N CA 0.394 53.478 53.050 0.056 0.000 0.742 210 N CB -1.249 37.311 38.487 0.121 0.000 0.906 210 N HN 0.652 nan 8.380 nan 0.000 0.541 211 P HA 0.080 nan 4.420 nan 0.000 0.270 211 P C 1.450 178.652 177.300 -0.163 0.000 1.223 211 P CA -0.285 62.737 63.100 -0.130 0.000 0.785 211 P CB 0.847 32.503 31.700 -0.074 0.000 0.923 212 I N 0.103 120.559 120.570 -0.188 0.000 2.202 212 I HA -0.125 4.045 4.170 0.000 0.000 0.242 212 I C 1.331 177.392 176.117 -0.093 0.000 1.091 212 I CA 1.519 62.728 61.300 -0.152 0.000 1.368 212 I CB -0.331 37.582 38.000 -0.144 0.000 1.058 212 I HN 0.397 nan 8.210 nan 0.000 0.410 213 A N 0.269 123.044 122.820 -0.076 0.000 2.479 213 A HA 0.655 4.975 4.320 0.000 0.000 0.296 213 A C -2.539 175.017 177.584 -0.047 0.000 1.121 213 A CA -1.424 50.582 52.037 -0.053 0.000 0.743 213 A CB 0.863 19.837 19.000 -0.044 0.000 1.323 213 A HN -0.135 nan 8.150 nan 0.000 0.415 214 P HA 0.113 nan 4.420 nan 0.000 0.271 214 P C -0.581 176.703 177.300 -0.027 0.000 1.218 214 P CA 0.010 63.093 63.100 -0.029 0.000 0.780 214 P CB 0.290 31.978 31.700 -0.020 0.000 0.901 215 N N 1.070 119.754 118.700 -0.027 0.000 2.878 215 N HA -0.017 4.723 4.740 0.000 0.000 0.282 215 N C 0.165 175.666 175.510 -0.015 0.000 1.284 215 N CA -0.016 53.019 53.050 -0.025 0.000 1.053 215 N CB -0.517 37.950 38.487 -0.033 0.000 1.382 215 N HN 0.422 nan 8.380 nan 0.000 0.529 216 D N -1.495 118.898 120.400 -0.012 0.000 2.402 216 D HA 0.028 4.668 4.640 0.000 0.000 0.216 216 D C -0.060 176.237 176.300 -0.005 0.000 1.128 216 D CA -0.326 53.669 54.000 -0.007 0.000 0.833 216 D CB -0.031 40.765 40.800 -0.007 0.000 0.971 216 D HN 0.132 nan 8.370 nan 0.000 0.503 217 S N -1.651 114.046 115.700 -0.006 0.000 2.596 217 S HA 0.316 4.786 4.470 0.000 0.000 0.270 217 S C 0.396 174.996 174.600 -0.001 0.000 1.155 217 S CA -0.934 57.264 58.200 -0.003 0.000 0.827 217 S CB 1.078 64.275 63.200 -0.005 0.000 1.130 217 S HN 0.003 nan 8.310 nan 0.000 0.467 218 L N 0.523 121.748 121.223 0.003 0.000 2.056 218 L HA -0.014 4.326 4.340 0.000 0.000 0.207 218 L C 2.584 179.458 176.870 0.007 0.000 1.078 218 L CA 2.110 56.954 54.840 0.007 0.000 0.749 218 L CB -0.395 41.670 42.059 0.010 0.000 0.901 218 L HN 1.026 nan 8.230 nan 0.000 0.433 219 E N -0.083 120.119 120.200 0.003 0.000 2.107 219 E HA -0.197 4.153 4.350 0.000 0.000 0.191 219 E C 1.859 178.457 176.600 -0.004 0.000 0.982 219 E CA 1.160 57.561 56.400 0.001 0.000 0.809 219 E CB 0.125 29.823 29.700 -0.003 0.000 0.756 219 E HN 0.391 nan 8.360 nan 0.000 0.459 220 N N 0.272 118.967 118.700 -0.009 0.000 2.142 220 N HA -0.098 4.642 4.740 0.000 0.000 0.186 220 N C 1.659 177.159 175.510 -0.016 0.000 1.023 220 N CA 1.025 54.064 53.050 -0.017 0.000 0.852 220 N CB -0.180 38.294 38.487 -0.021 0.000 0.998 220 N HN 0.138 nan 8.380 nan 0.000 0.424 221 R N 0.242 120.736 120.500 -0.010 0.000 2.083 221 R HA -0.049 4.291 4.340 0.000 0.000 0.237 221 R C 2.205 178.507 176.300 0.003 0.000 1.137 221 R CA 0.991 57.085 56.100 -0.010 0.000 0.951 221 R CB -0.314 29.983 30.300 -0.004 0.000 0.851 221 R HN 0.252 nan 8.270 nan 0.000 0.434 222 M N 1.974 121.582 119.600 0.015 0.000 2.080 222 M HA -0.216 4.264 4.480 0.000 0.000 0.260 222 M C 1.718 178.041 176.300 0.038 0.000 1.068 222 M CA 1.969 57.288 55.300 0.033 0.000 1.109 222 M CB -0.234 32.385 32.600 0.031 0.000 1.342 222 M HN 0.032 nan 8.290 nan 0.000 0.405 223 K N -1.229 119.181 120.400 0.016 0.000 2.439 223 K HA -0.034 4.286 4.320 0.000 0.000 0.197 223 K C 1.149 177.750 176.600 0.001 0.000 1.041 223 K CA 1.147 57.441 56.287 0.011 0.000 0.970 223 K CB -0.436 32.057 32.500 -0.013 0.000 0.773 223 K HN 0.298 nan 8.250 nan 0.000 0.479 224 N N 1.201 119.897 118.700 -0.007 0.000 2.463 224 N HA -0.033 4.707 4.740 0.000 0.000 0.181 224 N C -0.350 175.187 175.510 0.045 0.000 1.078 224 N CA 0.395 53.431 53.050 -0.023 0.000 0.902 224 N CB -0.036 38.424 38.487 -0.046 0.000 0.970 224 N HN 0.253 nan 8.380 nan 0.000 0.451 225 N N 2.526 121.275 118.700 0.082 0.000 2.663 225 N HA 0.056 4.796 4.740 0.000 0.000 0.250 225 N C -0.010 175.663 175.510 0.272 0.000 1.129 225 N CA 0.090 53.223 53.050 0.138 0.000 0.995 225 N CB 0.699 39.261 38.487 0.125 0.000 1.324 225 N HN 0.284 nan 8.380 nan 0.000 0.512 226 R N -0.444 120.247 120.500 0.319 0.000 2.752 226 R HA 0.504 4.844 4.340 0.000 0.000 0.271 226 R C -1.883 174.731 176.300 0.522 0.000 1.026 226 R CA -0.644 55.722 56.100 0.442 0.000 0.901 226 R CB 0.579 31.029 30.300 0.249 0.000 1.243 226 R HN -0.100 nan 8.270 nan 0.000 0.463 227 V N 0.992 121.245 119.914 0.566 0.000 2.555 227 V HA 0.466 4.586 4.120 0.000 0.000 0.302 227 V C -0.273 176.043 176.094 0.370 0.000 1.038 227 V CA -0.687 61.927 62.300 0.524 0.000 0.887 227 V CB 1.822 34.009 31.823 0.606 0.000 0.991 227 V HN 0.712 nan 8.190 nan 0.000 0.434 228 E N 3.739 124.164 120.200 0.374 0.000 2.227 228 E HA 0.532 4.882 4.350 0.000 0.000 0.268 228 E C -1.242 175.484 176.600 0.210 0.000 0.907 228 E CA -0.875 55.666 56.400 0.235 0.000 0.786 228 E CB 2.323 32.260 29.700 0.395 0.000 1.191 228 E HN 0.370 nan 8.360 nan 0.000 0.411 229 I N 2.777 123.350 120.570 0.005 0.000 2.331 229 I HA 0.264 4.434 4.170 0.000 0.000 0.292 229 I C -0.492 175.521 176.117 -0.173 0.000 0.998 229 I CA -0.237 61.004 61.300 -0.099 0.000 1.267 229 I CB -0.138 37.682 38.000 -0.300 0.000 1.386 229 I HN 0.428 nan 8.210 nan 0.000 0.476 230 F N 6.053 125.834 119.950 -0.281 0.000 2.458 230 F HA 0.482 5.009 4.527 0.000 0.000 0.336 230 F C -0.061 175.563 175.800 -0.294 0.000 1.114 230 F CA -0.562 57.318 58.000 -0.200 0.000 0.987 230 F CB 1.316 40.297 39.000 -0.030 0.000 1.130 230 F HN 0.158 nan 8.300 nan 0.000 0.458 231 F N 1.447 121.475 119.950 0.130 0.000 2.404 231 F HA 0.394 4.921 4.527 -0.000 0.000 0.339 231 F C 0.517 176.409 175.800 0.153 0.000 1.105 231 F CA -0.664 57.411 58.000 0.124 0.000 1.087 231 F CB 1.547 40.582 39.000 0.059 0.000 1.143 231 F HN 0.286 nan 8.300 nan 0.000 0.491 232 S N 2.530 118.414 115.700 0.305 0.000 2.438 232 S HA 0.639 5.109 4.470 0.000 0.000 0.316 232 S C -0.535 174.177 174.600 0.186 0.000 1.084 232 S CA -0.183 58.147 58.200 0.216 0.000 1.107 232 S CB 0.804 64.103 63.200 0.165 0.000 0.981 232 S HN 0.801 nan 8.310 nan 0.000 0.466 233 T N 3.016 117.654 114.554 0.139 0.000 2.942 233 T HA 0.423 4.773 4.350 0.000 0.000 0.327 233 T C -1.633 173.106 174.700 0.064 0.000 1.360 233 T CA -0.714 61.449 62.100 0.105 0.000 1.055 233 T CB 1.318 70.250 68.868 0.106 0.000 1.261 233 T HN 0.798 nan 8.240 nan 0.000 0.485 234 D N 2.181 122.609 120.400 0.048 0.000 2.423 234 D HA 0.531 5.171 4.640 0.000 0.000 0.255 234 D C 1.586 177.900 176.300 0.024 0.000 1.174 234 D CA -0.060 53.959 54.000 0.032 0.000 1.008 234 D CB 0.603 41.419 40.800 0.026 0.000 1.101 234 D HN 0.587 nan 8.370 nan 0.000 0.516 235 A N 0.754 123.583 122.820 0.016 0.000 1.940 235 A HA -0.255 4.065 4.320 0.000 0.000 0.219 235 A C 1.795 179.381 177.584 0.004 0.000 1.176 235 A CA 1.541 53.582 52.037 0.007 0.000 0.631 235 A CB -0.725 18.277 19.000 0.004 0.000 0.814 235 A HN 0.607 nan 8.150 nan 0.000 0.446 236 N N 0.136 118.842 118.700 0.009 0.000 2.250 236 N HA -0.065 4.676 4.740 0.000 0.000 0.181 236 N C 0.697 176.214 175.510 0.011 0.000 1.017 236 N CA 1.246 54.301 53.050 0.009 0.000 0.866 236 N CB -0.341 38.153 38.487 0.011 0.000 0.985 236 N HN 0.395 nan 8.380 nan 0.000 0.429 237 D N 0.646 121.056 120.400 0.016 0.000 2.347 237 D HA -0.011 4.629 4.640 0.000 0.000 0.215 237 D C 1.934 178.236 176.300 0.003 0.000 0.976 237 D CA -0.003 54.008 54.000 0.017 0.000 0.884 237 D CB 0.133 40.953 40.800 0.034 0.000 0.915 237 D HN 0.214 nan 8.370 nan 0.000 0.526 238 L N 0.825 122.046 121.223 -0.003 0.000 2.109 238 L HA -0.163 4.177 4.340 0.000 0.000 0.207 238 L C 2.129 178.989 176.870 -0.018 0.000 1.086 238 L CA 1.261 56.086 54.840 -0.025 0.000 0.760 238 L CB -0.177 41.867 42.059 -0.024 0.000 0.910 238 L HN -0.037 nan 8.230 nan 0.000 0.437 239 S N -0.823 114.878 115.700 0.002 0.000 2.383 239 S HA -0.173 4.297 4.470 0.000 0.000 0.227 239 S C 1.912 176.541 174.600 0.049 0.000 1.026 239 S CA 0.926 59.151 58.200 0.041 0.000 0.981 239 S CB -0.405 62.813 63.200 0.029 0.000 0.818 239 S HN 0.432 nan 8.310 nan 0.000 0.472 240 K N 1.229 121.639 120.400 0.015 0.000 2.032 240 K HA -0.013 4.307 4.320 0.000 0.000 0.209 240 K C 2.015 178.603 176.600 -0.020 0.000 1.048 240 K CA 1.780 58.067 56.287 0.001 0.000 0.927 240 K CB -0.574 31.926 32.500 0.001 0.000 0.712 240 K HN 0.376 nan 8.250 nan 0.000 0.441 241 I N 0.341 120.882 120.570 -0.047 0.000 2.163 241 I HA -0.350 3.820 4.170 0.000 0.000 0.243 241 I C 2.650 178.711 176.117 -0.093 0.000 1.085 241 I CA 1.473 62.695 61.300 -0.129 0.000 1.347 241 I CB -0.466 37.365 38.000 -0.283 0.000 1.044 241 I HN 0.342 nan 8.210 nan 0.000 0.408 242 H N 0.219 119.207 119.070 -0.137 0.000 2.290 242 H HA -0.223 4.333 4.556 0.000 0.000 0.298 242 H C 2.558 177.853 175.328 -0.054 0.000 1.087 242 H CA 2.050 58.039 56.048 -0.099 0.000 1.291 242 H CB 0.080 29.796 29.762 -0.076 0.000 1.369 242 H HN 0.325 nan 8.280 nan 0.000 0.492 243 S N 0.221 115.842 115.700 -0.132 0.000 2.359 243 S HA -0.172 4.298 4.470 0.000 0.000 0.223 243 S C 2.383 176.910 174.600 -0.123 0.000 1.039 243 S CA 1.785 59.895 58.200 -0.150 0.000 1.042 243 S CB -0.567 62.601 63.200 -0.054 0.000 0.915 243 S HN 0.466 nan 8.310 nan 0.000 0.439 244 I N 0.710 121.232 120.570 -0.079 0.000 2.226 244 I HA -0.144 4.026 4.170 0.000 0.000 0.245 244 I C 2.259 178.349 176.117 -0.045 0.000 1.100 244 I CA 0.691 61.956 61.300 -0.058 0.000 1.374 244 I CB -0.302 37.676 38.000 -0.035 0.000 1.057 244 I HN 0.309 nan 8.210 nan 0.000 0.413 245 L N 0.360 121.569 121.223 -0.024 0.000 2.017 245 L HA -0.251 4.089 4.340 0.000 0.000 0.208 245 L C 2.090 179.021 176.870 0.102 0.000 1.073 245 L CA 1.899 56.803 54.840 0.106 0.000 0.745 245 L CB -1.069 41.035 42.059 0.076 0.000 0.894 245 L HN 0.199 nan 8.230 nan 0.000 0.432 246 D N -0.622 119.739 120.400 -0.066 0.000 2.104 246 D HA -0.174 4.466 4.640 0.000 0.000 0.194 246 D C 1.905 178.167 176.300 -0.063 0.000 0.994 246 D CA 1.018 54.965 54.000 -0.089 0.000 0.830 246 D CB -0.198 40.465 40.800 -0.229 0.000 0.959 246 D HN 0.283 nan 8.370 nan 0.000 0.452 247 N N 0.439 119.086 118.700 -0.088 0.000 2.149 247 N HA -0.168 4.572 4.740 0.000 0.000 0.188 247 N C 1.728 177.159 175.510 -0.132 0.000 1.019 247 N CA 0.898 53.893 53.050 -0.092 0.000 0.857 247 N CB -0.231 38.204 38.487 -0.086 0.000 0.997 247 N HN 0.284 nan 8.380 nan 0.000 0.426 248 E N -0.214 119.860 120.200 -0.210 0.000 2.086 248 E HA 0.048 4.398 4.350 0.000 0.000 0.190 248 E C 0.766 177.053 176.600 -0.522 0.000 0.975 248 E CA 0.871 57.008 56.400 -0.439 0.000 0.813 248 E CB -0.101 29.185 29.700 -0.690 0.000 0.768 248 E HN 0.283 nan 8.360 nan 0.000 0.457 249 F N 0.162 120.106 119.950 -0.010 0.000 2.695 249 F HA 0.343 4.870 4.527 -0.000 0.000 0.303 249 F C 0.294 176.080 175.800 -0.024 0.000 1.091 249 F CA -0.384 57.612 58.000 -0.006 0.000 1.300 249 F CB 0.018 39.025 39.000 0.012 0.000 1.071 249 F HN -0.131 nan 8.300 nan 0.000 0.578 250 N N 0.000 118.739 118.700 0.065 0.000 1.763 250 N HA 0.000 4.740 4.740 0.000 0.000 0.220 250 N CA 0.000 53.060 53.050 0.016 0.000 0.885 250 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 250 N HN 0.000 nan 8.380 nan 0.000 0.667