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 3imp_1_C DATA FIRST_RESID 119 DATA SEQUENCE GIDPFTFENA TSDAINQDMM LYIERIAKII QKLPKRVHIN VRGFTDDTPL DATA SEQUENCE VKTRFKSHYE LAANRAYRVM KVLIQYGVNP NQLSFSSYGS TNPIAPNDSL DATA SEQUENCE ENRMKNNRVE IFFSTDANDL SKIHSILDNE FNP 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 3.959 3.960 -0.001 0.000 0.244 119 G C 0.000 174.805 174.900 -0.158 0.000 0.946 119 G CA 0.000 45.029 45.100 -0.119 0.000 0.502 120 I N 1.253 121.683 120.570 -0.233 0.000 2.692 120 I HA 0.177 4.346 4.170 -0.001 0.000 0.284 120 I C 0.021 176.013 176.117 -0.209 0.000 1.159 120 I CA 0.001 61.105 61.300 -0.328 0.000 1.423 120 I CB 0.796 38.493 38.000 -0.505 0.000 1.380 120 I HN 0.392 nan 8.210 nan 0.000 0.580 121 D N 7.297 127.616 120.400 -0.135 0.000 2.304 121 D HA 0.362 5.002 4.640 -0.001 0.000 0.247 121 D C -2.233 174.020 176.300 -0.078 0.000 1.089 121 D CA -0.978 52.975 54.000 -0.078 0.000 0.910 121 D CB 0.059 40.797 40.800 -0.104 0.000 1.199 121 D HN 0.293 nan 8.370 nan 0.000 0.426 122 P HA 0.281 nan 4.420 nan 0.000 0.282 122 P C -0.878 176.346 177.300 -0.126 0.000 1.287 122 P CA -0.690 62.276 63.100 -0.222 0.000 0.792 122 P CB 0.482 32.136 31.700 -0.075 0.000 1.163 123 F N -0.701 119.349 119.950 0.165 0.000 2.404 123 F HA 0.250 4.776 4.527 -0.001 0.000 0.359 123 F C 1.058 176.898 175.800 0.067 0.000 1.134 123 F CA -0.094 57.967 58.000 0.101 0.000 1.160 123 F CB -0.462 38.558 39.000 0.034 0.000 1.186 123 F HN -0.057 nan 8.300 nan 0.000 0.526 124 T N 4.653 119.297 114.554 0.150 0.000 2.780 124 T HA 0.352 4.702 4.350 -0.001 0.000 0.294 124 T C -0.381 174.329 174.700 0.017 0.000 0.949 124 T CA -0.185 61.996 62.100 0.135 0.000 1.074 124 T CB 0.040 68.957 68.868 0.081 0.000 0.910 124 T HN 0.182 nan 8.240 nan 0.000 0.501 125 F N 2.663 122.680 119.950 0.111 0.000 2.371 125 F HA 0.241 4.768 4.527 0.000 0.000 0.363 125 F C 1.701 177.540 175.800 0.064 0.000 1.122 125 F CA -0.764 57.287 58.000 0.086 0.000 1.129 125 F CB 0.885 39.931 39.000 0.075 0.000 1.173 125 F HN 0.685 nan 8.300 nan 0.000 0.489 126 E N 0.828 121.126 120.200 0.163 0.000 2.106 126 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 126 E C 0.472 177.146 176.600 0.123 0.000 0.984 126 E CA 0.485 56.953 56.400 0.113 0.000 0.806 126 E CB -0.080 29.660 29.700 0.066 0.000 0.750 126 E HN 0.332 nan 8.360 nan 0.000 0.458 127 N N 0.990 119.781 118.700 0.152 0.000 2.402 127 N HA 0.106 4.845 4.740 -0.001 0.000 0.252 127 N C 0.412 176.001 175.510 0.132 0.000 1.118 127 N CA 0.235 53.364 53.050 0.132 0.000 0.945 127 N CB 1.273 39.840 38.487 0.132 0.000 1.147 127 N HN 0.177 nan 8.380 nan 0.000 0.495 128 A N 2.660 125.539 122.820 0.098 0.000 2.024 128 A HA -0.161 4.158 4.320 -0.001 0.000 0.220 128 A C 1.737 179.346 177.584 0.041 0.000 1.164 128 A CA 2.170 54.252 52.037 0.077 0.000 0.643 128 A CB -0.435 18.607 19.000 0.070 0.000 0.806 128 A HN 0.719 nan 8.150 nan 0.000 0.451 129 T N -3.198 111.386 114.554 0.050 0.000 3.069 129 T HA 0.342 4.692 4.350 -0.001 0.000 0.252 129 T C 0.576 175.301 174.700 0.042 0.000 1.053 129 T CA 0.555 62.673 62.100 0.029 0.000 0.964 129 T CB -0.329 68.586 68.868 0.078 0.000 1.005 129 T HN 0.604 nan 8.240 nan 0.000 0.532 130 S N 1.221 116.953 115.700 0.053 0.000 2.638 130 S HA 0.502 4.971 4.470 -0.001 0.000 0.302 130 S C -0.172 174.434 174.600 0.010 0.000 1.096 130 S CA -0.471 57.792 58.200 0.106 0.000 0.953 130 S CB 1.939 65.241 63.200 0.171 0.000 1.107 130 S HN 0.250 nan 8.310 nan 0.000 0.503 131 D N 0.631 121.071 120.400 0.067 0.000 2.368 131 D HA 0.263 4.902 4.640 -0.001 0.000 0.218 131 D C 0.605 177.084 176.300 0.298 0.000 1.112 131 D CA -0.231 53.777 54.000 0.014 0.000 0.834 131 D CB -0.267 40.537 40.800 0.007 0.000 0.953 131 D HN 0.663 nan 8.370 nan 0.000 0.505 132 A N 0.853 123.853 122.820 0.300 0.000 2.450 132 A HA 0.410 4.730 4.320 -0.001 0.000 0.255 132 A C 0.206 177.935 177.584 0.242 0.000 1.096 132 A CA -0.301 51.876 52.037 0.234 0.000 0.778 132 A CB -0.023 19.073 19.000 0.161 0.000 1.031 132 A HN 0.332 nan 8.150 nan 0.000 0.494 133 I N 3.822 124.467 120.570 0.125 0.000 2.307 133 I HA 0.137 4.306 4.170 -0.001 0.000 0.289 133 I C 0.513 176.620 176.117 -0.017 0.000 1.021 133 I CA -0.631 60.661 61.300 -0.014 0.000 1.224 133 I CB 0.752 38.733 38.000 -0.033 0.000 1.376 133 I HN 0.913 nan 8.210 nan 0.000 0.470 134 N N 5.137 123.815 118.700 -0.037 0.000 2.294 134 N HA -0.058 4.682 4.740 -0.001 0.000 0.275 134 N C 0.773 176.277 175.510 -0.010 0.000 1.291 134 N CA -0.118 52.925 53.050 -0.011 0.000 0.933 134 N CB 0.296 38.781 38.487 -0.004 0.000 1.096 134 N HN 0.567 nan 8.380 nan 0.000 0.525 135 Q N -1.238 118.564 119.800 0.003 0.000 2.123 135 Q HA -0.015 4.325 4.340 -0.001 0.000 0.196 135 Q C 0.838 176.848 176.000 0.018 0.000 0.958 135 Q CA 1.420 57.231 55.803 0.014 0.000 0.841 135 Q CB -0.262 28.485 28.738 0.015 0.000 0.915 135 Q HN 0.590 nan 8.270 nan 0.000 0.455 136 D N 0.226 120.633 120.400 0.013 0.000 2.123 136 D HA -0.192 4.447 4.640 -0.001 0.000 0.196 136 D C 1.790 178.122 176.300 0.055 0.000 0.992 136 D CA 1.437 55.450 54.000 0.022 0.000 0.833 136 D CB -0.143 40.660 40.800 0.006 0.000 0.954 136 D HN 0.391 nan 8.370 nan 0.000 0.455 137 M N -0.054 119.565 119.600 0.031 0.000 2.132 137 M HA -0.127 4.352 4.480 -0.001 0.000 0.263 137 M C 1.997 178.300 176.300 0.005 0.000 1.065 137 M CA 0.817 56.143 55.300 0.043 0.000 1.122 137 M CB 0.027 32.572 32.600 -0.092 0.000 1.365 137 M HN -0.071 nan 8.290 nan 0.000 0.411 138 M N 0.329 119.926 119.600 -0.005 0.000 2.106 138 M HA -0.240 4.239 4.480 -0.001 0.000 0.259 138 M C 2.111 178.429 176.300 0.029 0.000 1.068 138 M CA 1.752 57.074 55.300 0.036 0.000 1.100 138 M CB -1.418 31.231 32.600 0.081 0.000 1.351 138 M HN 0.350 nan 8.290 nan 0.000 0.404 139 L N -1.748 119.494 121.223 0.033 0.000 2.093 139 L HA -0.242 4.098 4.340 -0.001 0.000 0.208 139 L C 2.578 179.484 176.870 0.059 0.000 1.085 139 L CA 1.106 55.945 54.840 -0.001 0.000 0.755 139 L CB -0.813 41.262 42.059 0.026 0.000 0.904 139 L HN 0.187 nan 8.230 nan 0.000 0.435 140 Y N 0.756 121.057 120.300 0.002 0.000 2.184 140 Y HA -0.180 4.369 4.550 -0.001 0.000 0.290 140 Y C 2.357 178.352 175.900 0.158 0.000 1.129 140 Y CA 1.046 59.215 58.100 0.116 0.000 1.144 140 Y CB -0.344 38.238 38.460 0.203 0.000 0.995 140 Y HN 0.006 nan 8.280 nan 0.000 0.513 141 I N 0.344 120.840 120.570 -0.124 0.000 2.248 141 I HA -0.346 3.824 4.170 -0.001 0.000 0.248 141 I C 2.562 178.577 176.117 -0.169 0.000 1.107 141 I CA 2.020 63.135 61.300 -0.309 0.000 1.373 141 I CB -0.441 37.319 38.000 -0.401 0.000 1.055 141 I HN 0.319 nan 8.210 nan 0.000 0.418 142 E N 1.011 121.028 120.200 -0.304 0.000 2.106 142 E HA -0.217 4.133 4.350 -0.001 0.000 0.192 142 E C 2.368 178.799 176.600 -0.281 0.000 0.984 142 E CA 0.930 56.947 56.400 -0.638 0.000 0.806 142 E CB 0.118 29.192 29.700 -1.044 0.000 0.750 142 E HN 0.420 nan 8.360 nan 0.000 0.458 143 R N 0.186 120.613 120.500 -0.121 0.000 2.062 143 R HA -0.104 4.235 4.340 -0.001 0.000 0.231 143 R C 2.464 178.780 176.300 0.026 0.000 1.136 143 R CA 1.251 57.332 56.100 -0.033 0.000 0.948 143 R CB -0.222 30.125 30.300 0.078 0.000 0.845 143 R HN 0.245 nan 8.270 nan 0.000 0.430 144 I N 0.980 121.593 120.570 0.072 0.000 2.194 144 I HA -0.278 3.891 4.170 -0.001 0.000 0.246 144 I C 2.515 178.695 176.117 0.105 0.000 1.093 144 I CA 1.502 62.885 61.300 0.138 0.000 1.355 144 I CB -1.365 36.719 38.000 0.140 0.000 1.046 144 I HN 0.201 nan 8.210 nan 0.000 0.413 145 A N 0.713 123.562 122.820 0.048 0.000 1.883 145 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 145 A C 2.487 180.099 177.584 0.046 0.000 1.186 145 A CA 2.124 54.196 52.037 0.058 0.000 0.624 145 A CB -0.634 18.410 19.000 0.074 0.000 0.822 145 A HN 0.419 nan 8.150 nan 0.000 0.444 146 K N -0.620 119.783 120.400 0.005 0.000 2.026 146 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 146 K C 1.831 178.450 176.600 0.031 0.000 1.048 146 K CA 1.596 57.885 56.287 0.002 0.000 0.929 146 K CB -0.286 32.191 32.500 -0.038 0.000 0.713 146 K HN 0.325 nan 8.250 nan 0.000 0.439 147 I N 1.912 122.517 120.570 0.058 0.000 2.118 147 I HA -0.300 3.869 4.170 -0.001 0.000 0.241 147 I C 2.399 178.585 176.117 0.115 0.000 1.070 147 I CA 1.365 62.725 61.300 0.100 0.000 1.327 147 I CB -1.008 37.111 38.000 0.197 0.000 1.034 147 I HN 0.260 nan 8.210 nan 0.000 0.405 148 I N 0.360 121.012 120.570 0.136 0.000 2.151 148 I HA -0.357 3.812 4.170 -0.001 0.000 0.243 148 I C 2.436 178.608 176.117 0.093 0.000 1.080 148 I CA 1.450 62.834 61.300 0.139 0.000 1.339 148 I CB -0.373 37.704 38.000 0.129 0.000 1.039 148 I HN 0.352 nan 8.210 nan 0.000 0.409 149 Q N 0.260 120.101 119.800 0.068 0.000 2.500 149 Q HA -0.161 4.178 4.340 -0.001 0.000 0.213 149 Q C 1.701 177.727 176.000 0.044 0.000 0.974 149 Q CA 0.840 56.672 55.803 0.049 0.000 0.918 149 Q CB -0.018 28.745 28.738 0.041 0.000 0.980 149 Q HN 0.490 nan 8.270 nan 0.000 0.505 150 K N -0.146 120.283 120.400 0.048 0.000 2.379 150 K HA 0.137 4.456 4.320 -0.001 0.000 0.194 150 K C 0.179 176.805 176.600 0.043 0.000 1.031 150 K CA -0.020 56.290 56.287 0.038 0.000 1.037 150 K CB 0.438 32.956 32.500 0.031 0.000 0.824 150 K HN 0.114 nan 8.250 nan 0.000 0.516 151 L N 2.157 123.415 121.223 0.058 0.000 2.439 151 L HA 0.215 4.555 4.340 -0.001 0.000 0.261 151 L C -2.131 174.775 176.870 0.060 0.000 1.153 151 L CA -2.303 52.574 54.840 0.062 0.000 0.808 151 L CB -0.106 42.010 42.059 0.096 0.000 1.126 151 L HN -0.163 nan 8.230 nan 0.000 0.460 152 P HA 0.057 nan 4.420 nan 0.000 0.269 152 P C -0.257 177.090 177.300 0.080 0.000 1.209 152 P CA -0.242 62.894 63.100 0.061 0.000 0.776 152 P CB 0.587 32.322 31.700 0.058 0.000 0.876 153 K N 1.376 121.820 120.400 0.073 0.000 2.280 153 K HA -0.086 4.233 4.320 -0.001 0.000 0.202 153 K C 1.596 178.283 176.600 0.145 0.000 1.047 153 K CA 1.308 57.643 56.287 0.081 0.000 0.942 153 K CB -0.186 32.354 32.500 0.066 0.000 0.739 153 K HN 0.312 nan 8.250 nan 0.000 0.457 154 R N -0.111 120.479 120.500 0.151 0.000 2.313 154 R HA 0.090 4.429 4.340 -0.001 0.000 0.199 154 R C -0.419 176.037 176.300 0.261 0.000 0.958 154 R CA 0.010 56.224 56.100 0.190 0.000 1.047 154 R CB 0.345 30.708 30.300 0.106 0.000 0.955 154 R HN -0.103 nan 8.270 nan 0.000 0.481 155 V N 1.959 122.033 119.914 0.266 0.000 2.406 155 V HA 0.115 4.235 4.120 -0.001 0.000 0.272 155 V C 0.228 176.549 176.094 0.379 0.000 1.043 155 V CA -0.376 62.099 62.300 0.292 0.000 0.915 155 V CB 0.936 32.889 31.823 0.215 0.000 0.988 155 V HN 0.262 nan 8.190 nan 0.000 0.466 156 H N 4.900 124.049 119.070 0.131 0.000 2.525 156 H HA 0.562 5.117 4.556 -0.001 0.000 0.340 156 H C -0.886 174.514 175.328 0.119 0.000 1.168 156 H CA -0.996 55.120 56.048 0.114 0.000 1.247 156 H CB 2.382 32.197 29.762 0.089 0.000 1.568 156 H HN 0.340 nan 8.280 nan 0.000 0.536 157 I N 2.165 122.828 120.570 0.154 0.000 2.436 157 I HA 0.103 4.273 4.170 -0.001 0.000 0.289 157 I C 0.031 176.203 176.117 0.091 0.000 1.010 157 I CA -0.400 60.937 61.300 0.061 0.000 1.098 157 I CB 1.389 39.398 38.000 0.015 0.000 1.266 157 I HN 0.580 nan 8.210 nan 0.000 0.434 158 N N 6.128 124.884 118.700 0.093 0.000 2.446 158 N HA 0.371 5.110 4.740 -0.001 0.000 0.265 158 N C -1.419 174.175 175.510 0.141 0.000 0.975 158 N CA -0.307 52.817 53.050 0.123 0.000 0.928 158 N CB 2.109 40.664 38.487 0.114 0.000 1.160 158 N HN 0.275 nan 8.380 nan 0.000 0.495 159 V N 4.807 124.822 119.914 0.169 0.000 2.368 159 V HA 0.351 4.471 4.120 -0.001 0.000 0.266 159 V C 0.427 176.646 176.094 0.208 0.000 1.045 159 V CA -0.452 61.969 62.300 0.202 0.000 0.899 159 V CB 0.419 32.368 31.823 0.209 0.000 1.006 159 V HN 0.545 nan 8.190 nan 0.000 0.470 160 R N 3.244 123.856 120.500 0.188 0.000 2.407 160 R HA 0.669 5.008 4.340 -0.001 0.000 0.303 160 R C 0.307 176.563 176.300 -0.073 0.000 0.981 160 R CA -0.467 55.661 56.100 0.047 0.000 0.905 160 R CB 1.948 32.206 30.300 -0.069 0.000 1.099 160 R HN 0.814 nan 8.270 nan 0.000 0.459 161 G N 2.562 111.215 108.800 -0.244 0.000 2.372 161 G HA2 0.622 4.582 3.960 -0.001 0.000 0.323 161 G HA3 0.622 4.582 3.960 -0.001 0.000 0.323 161 G C -1.032 173.553 174.900 -0.526 0.000 1.152 161 G CA -0.323 44.646 45.100 -0.219 0.000 0.906 161 G HN 0.350 nan 8.290 nan 0.000 0.460 162 F N 0.131 120.107 119.950 0.044 0.000 2.613 162 F HA 0.767 5.293 4.527 -0.001 0.000 0.314 162 F C 0.517 176.286 175.800 -0.051 0.000 1.075 162 F CA -0.731 57.271 58.000 0.004 0.000 0.945 162 F CB 2.929 41.934 39.000 0.009 0.000 1.310 162 F HN 0.647 nan 8.300 nan 0.000 0.467 163 T N -2.570 112.070 114.554 0.143 0.000 2.841 163 T HA 0.505 4.854 4.350 -0.001 0.000 0.296 163 T C -0.842 173.874 174.700 0.026 0.000 1.166 163 T CA -0.883 61.254 62.100 0.061 0.000 1.007 163 T CB 1.945 70.862 68.868 0.081 0.000 1.253 163 T HN 0.585 nan 8.240 nan 0.000 0.511 164 D N 0.471 120.879 120.400 0.014 0.000 2.315 164 D HA 0.175 4.814 4.640 -0.001 0.000 0.275 164 D C 0.443 176.644 176.300 -0.164 0.000 1.218 164 D CA 0.162 54.140 54.000 -0.037 0.000 1.040 164 D CB -0.095 40.708 40.800 0.004 0.000 1.123 164 D HN 0.707 nan 8.370 nan 0.000 0.541 165 D N -2.870 117.440 120.400 -0.150 0.000 2.535 165 D HA 0.066 4.706 4.640 -0.001 0.000 0.229 165 D C -0.336 175.959 176.300 -0.009 0.000 1.238 165 D CA -0.417 53.424 54.000 -0.265 0.000 0.824 165 D CB -0.833 39.857 40.800 -0.183 0.000 1.045 165 D HN 0.175 nan 8.370 nan 0.000 0.500 166 T N 3.280 117.893 114.554 0.099 0.000 2.866 166 T HA 0.117 4.466 4.350 -0.001 0.000 0.293 166 T C -2.304 172.529 174.700 0.223 0.000 1.005 166 T CA -0.360 61.822 62.100 0.136 0.000 1.162 166 T CB 0.620 69.550 68.868 0.104 0.000 0.968 166 T HN 0.092 nan 8.240 nan 0.000 0.530 167 P HA 0.024 nan 4.420 nan 0.000 0.264 167 P C 0.365 177.708 177.300 0.072 0.000 1.179 167 P CA 0.255 63.427 63.100 0.119 0.000 0.763 167 P CB 0.392 32.138 31.700 0.077 0.000 0.806 168 L N 2.715 123.952 121.223 0.023 0.000 2.693 168 L HA 0.034 4.373 4.340 -0.001 0.000 0.235 168 L C 2.178 179.070 176.870 0.036 0.000 1.127 168 L CA 0.047 54.885 54.840 -0.003 0.000 0.914 168 L CB -0.030 41.965 42.059 -0.107 0.000 1.193 168 L HN 0.254 nan 8.230 nan 0.000 0.502 169 V N 1.673 121.608 119.914 0.035 0.000 2.278 169 V HA -0.369 3.750 4.120 -0.001 0.000 0.251 169 V C 2.487 178.595 176.094 0.024 0.000 1.062 169 V CA 2.802 65.119 62.300 0.029 0.000 1.038 169 V CB -0.332 31.508 31.823 0.028 0.000 0.646 169 V HN 0.534 nan 8.190 nan 0.000 0.447 170 K N -0.031 120.387 120.400 0.029 0.000 2.476 170 K HA 0.257 4.576 4.320 -0.001 0.000 0.196 170 K C 0.777 177.389 176.600 0.020 0.000 1.025 170 K CA 0.771 57.070 56.287 0.021 0.000 1.138 170 K CB -0.987 31.528 32.500 0.024 0.000 0.860 170 K HN 0.887 nan 8.250 nan 0.000 0.515 171 T N -3.323 111.249 114.554 0.030 0.000 2.870 171 T HA 0.329 4.678 4.350 -0.001 0.000 0.277 171 T C 1.317 175.966 174.700 -0.086 0.000 1.000 171 T CA -0.099 62.010 62.100 0.014 0.000 0.982 171 T CB 1.399 70.366 68.868 0.164 0.000 1.249 171 T HN 0.350 nan 8.240 nan 0.000 0.589 172 R N -0.692 119.641 120.500 -0.278 0.000 2.240 172 R HA 0.197 4.536 4.340 -0.001 0.000 0.203 172 R C -0.221 175.865 176.300 -0.356 0.000 1.011 172 R CA 0.118 55.995 56.100 -0.372 0.000 1.007 172 R CB -0.596 29.394 30.300 -0.517 0.000 0.911 172 R HN 0.476 nan 8.270 nan 0.000 0.468 173 F N 1.809 121.731 119.950 -0.046 0.000 2.456 173 F HA 0.235 4.760 4.527 -0.002 0.000 0.358 173 F C 1.180 176.942 175.800 -0.063 0.000 1.095 173 F CA -0.737 57.228 58.000 -0.059 0.000 1.216 173 F CB 1.108 40.055 39.000 -0.088 0.000 1.125 173 F HN -0.269 nan 8.300 nan 0.000 0.549 174 K N 0.836 121.311 120.400 0.125 0.000 2.365 174 K HA 0.056 4.375 4.320 -0.001 0.000 0.197 174 K C 0.024 176.661 176.600 0.062 0.000 1.042 174 K CA 0.360 56.688 56.287 0.068 0.000 0.987 174 K CB 0.075 32.604 32.500 0.049 0.000 0.779 174 K HN 0.671 nan 8.250 nan 0.000 0.484 175 S N -2.609 113.132 115.700 0.067 0.000 2.588 175 S HA 0.297 4.766 4.470 -0.001 0.000 0.269 175 S C 0.096 174.663 174.600 -0.054 0.000 1.157 175 S CA -0.836 57.395 58.200 0.052 0.000 0.824 175 S CB 0.784 64.079 63.200 0.158 0.000 1.126 175 S HN 0.121 nan 8.310 nan 0.000 0.464 176 H N -0.361 118.719 119.070 0.016 0.000 2.428 176 H HA 0.173 4.728 4.556 -0.002 0.000 0.296 176 H C 1.140 176.396 175.328 -0.120 0.000 1.062 176 H CA 2.036 58.026 56.048 -0.096 0.000 1.350 176 H CB -0.331 29.350 29.762 -0.134 0.000 1.403 176 H HN 0.654 nan 8.280 nan 0.000 0.533 177 Y N 0.953 121.294 120.300 0.069 0.000 2.114 177 Y HA -0.295 4.254 4.550 -0.001 0.000 0.282 177 Y C 2.726 178.618 175.900 -0.014 0.000 1.165 177 Y CA 1.823 59.928 58.100 0.008 0.000 1.148 177 Y CB 0.022 38.480 38.460 -0.002 0.000 0.972 177 Y HN 0.322 nan 8.280 nan 0.000 0.504 178 E N 0.088 120.389 120.200 0.169 0.000 2.051 178 E HA -0.252 4.098 4.350 -0.001 0.000 0.192 178 E C 2.133 178.743 176.600 0.017 0.000 0.991 178 E CA 1.166 57.649 56.400 0.139 0.000 0.799 178 E CB -0.294 29.527 29.700 0.201 0.000 0.748 178 E HN 0.352 nan 8.360 nan 0.000 0.449 179 L N 0.976 122.041 121.223 -0.263 0.000 2.042 179 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 179 L C 2.244 178.876 176.870 -0.396 0.000 1.076 179 L CA 2.398 56.798 54.840 -0.734 0.000 0.749 179 L CB -0.761 40.777 42.059 -0.869 0.000 0.893 179 L HN 0.195 nan 8.230 nan 0.000 0.432 180 A N -0.844 121.849 122.820 -0.211 0.000 1.929 180 A HA 0.041 4.360 4.320 -0.001 0.000 0.216 180 A C 2.433 179.987 177.584 -0.049 0.000 1.176 180 A CA 1.440 53.387 52.037 -0.150 0.000 0.628 180 A CB -1.034 17.896 19.000 -0.118 0.000 0.816 180 A HN 0.572 nan 8.150 nan 0.000 0.444 181 A N 0.584 123.428 122.820 0.039 0.000 1.877 181 A HA -0.211 4.109 4.320 -0.001 0.000 0.216 181 A C 1.968 179.606 177.584 0.091 0.000 1.186 181 A CA 1.632 53.768 52.037 0.165 0.000 0.620 181 A CB -0.700 18.435 19.000 0.224 0.000 0.822 181 A HN 0.609 nan 8.150 nan 0.000 0.443 182 N N -0.509 118.215 118.700 0.041 0.000 2.166 182 N HA -0.146 4.593 4.740 -0.001 0.000 0.186 182 N C 1.957 177.476 175.510 0.016 0.000 1.019 182 N CA 1.315 54.410 53.050 0.075 0.000 0.856 182 N CB -0.256 38.337 38.487 0.177 0.000 0.993 182 N HN 0.504 nan 8.380 nan 0.000 0.426 183 R N 0.958 121.390 120.500 -0.113 0.000 2.070 183 R HA -0.028 4.312 4.340 -0.001 0.000 0.233 183 R C 2.380 178.688 176.300 0.014 0.000 1.137 183 R CA 1.452 57.449 56.100 -0.171 0.000 0.945 183 R CB -0.333 29.647 30.300 -0.534 0.000 0.845 183 R HN 0.165 nan 8.270 nan 0.000 0.430 184 A N 0.384 123.229 122.820 0.041 0.000 1.902 184 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 184 A C 2.024 179.606 177.584 -0.002 0.000 1.181 184 A CA 1.279 53.388 52.037 0.120 0.000 0.623 184 A CB -0.733 18.406 19.000 0.231 0.000 0.818 184 A HN 0.500 nan 8.150 nan 0.000 0.443 185 Y N 0.597 120.695 120.300 -0.337 0.000 2.181 185 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 185 Y C 2.376 178.108 175.900 -0.280 0.000 1.146 185 Y CA 2.107 59.810 58.100 -0.662 0.000 1.164 185 Y CB -0.407 37.510 38.460 -0.905 0.000 0.982 185 Y HN 0.250 nan 8.280 nan 0.000 0.515 186 R N -0.523 119.763 120.500 -0.357 0.000 2.092 186 R HA -0.101 4.239 4.340 -0.001 0.000 0.231 186 R C 2.288 178.435 176.300 -0.256 0.000 1.119 186 R CA 1.475 57.364 56.100 -0.351 0.000 0.970 186 R CB -0.599 29.649 30.300 -0.087 0.000 0.864 186 R HN 0.285 nan 8.270 nan 0.000 0.440 187 V N 0.921 120.760 119.914 -0.124 0.000 2.358 187 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 187 V C 2.300 178.307 176.094 -0.144 0.000 1.047 187 V CA 1.811 64.037 62.300 -0.124 0.000 1.035 187 V CB -0.390 31.424 31.823 -0.015 0.000 0.658 187 V HN 0.383 nan 8.190 nan 0.000 0.452 188 M N -0.548 118.973 119.600 -0.132 0.000 2.080 188 M HA -0.255 4.224 4.480 -0.001 0.000 0.260 188 M C 2.376 178.561 176.300 -0.190 0.000 1.068 188 M CA 1.976 57.212 55.300 -0.107 0.000 1.109 188 M CB -0.286 32.290 32.600 -0.039 0.000 1.342 188 M HN 0.201 nan 8.290 nan 0.000 0.405 189 K N -0.389 119.784 120.400 -0.378 0.000 2.020 189 K HA -0.189 4.130 4.320 -0.001 0.000 0.212 189 K C 1.693 178.146 176.600 -0.244 0.000 1.050 189 K CA 2.057 58.124 56.287 -0.367 0.000 0.929 189 K CB -0.346 31.834 32.500 -0.532 0.000 0.714 189 K HN 0.282 nan 8.250 nan 0.000 0.443 190 V N 1.929 121.704 119.914 -0.232 0.000 2.287 190 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 190 V C 2.352 178.378 176.094 -0.114 0.000 1.053 190 V CA 1.690 63.865 62.300 -0.207 0.000 1.027 190 V CB -0.454 31.281 31.823 -0.147 0.000 0.646 190 V HN 0.316 nan 8.190 nan 0.000 0.447 191 L N -0.730 120.467 121.223 -0.043 0.000 2.081 191 L HA -0.228 4.111 4.340 -0.001 0.000 0.212 191 L C 2.343 179.224 176.870 0.019 0.000 1.080 191 L CA 1.731 56.596 54.840 0.042 0.000 0.754 191 L CB -0.531 41.544 42.059 0.026 0.000 0.893 191 L HN 0.292 nan 8.230 nan 0.000 0.433 192 I N -0.996 119.545 120.570 -0.048 0.000 2.353 192 I HA -0.275 3.894 4.170 -0.001 0.000 0.248 192 I C 2.589 178.656 176.117 -0.084 0.000 1.119 192 I CA 1.008 62.279 61.300 -0.048 0.000 1.417 192 I CB -0.234 37.733 38.000 -0.054 0.000 1.078 192 I HN 0.286 nan 8.210 nan 0.000 0.421 193 Q N 0.010 119.699 119.800 -0.185 0.000 2.152 193 Q HA -0.220 4.120 4.340 -0.001 0.000 0.206 193 Q C 1.252 177.085 176.000 -0.277 0.000 0.985 193 Q CA 1.832 57.453 55.803 -0.304 0.000 0.863 193 Q CB -0.075 28.340 28.738 -0.539 0.000 0.904 193 Q HN 0.591 nan 8.270 nan 0.000 0.422 194 Y N -1.531 118.745 120.300 -0.040 0.000 2.532 194 Y HA 0.235 4.784 4.550 -0.001 0.000 0.283 194 Y C 1.120 177.010 175.900 -0.018 0.000 1.181 194 Y CA -0.018 58.065 58.100 -0.029 0.000 1.256 194 Y CB 0.921 39.362 38.460 -0.032 0.000 1.112 194 Y HN 0.206 nan 8.280 nan 0.000 0.521 195 G N -0.069 108.782 108.800 0.084 0.000 2.144 195 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 195 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 195 G C -0.204 174.723 174.900 0.046 0.000 0.988 195 G CA -0.146 44.986 45.100 0.055 0.000 0.659 195 G HN 0.085 nan 8.290 nan 0.000 0.522 196 V N 0.769 120.712 119.914 0.048 0.000 2.555 196 V HA 0.276 4.396 4.120 -0.001 0.000 0.286 196 V C 1.022 177.124 176.094 0.014 0.000 1.044 196 V CA -0.124 62.197 62.300 0.034 0.000 1.026 196 V CB 1.280 33.126 31.823 0.040 0.000 0.981 196 V HN 0.474 nan 8.190 nan 0.000 0.480 197 N N 6.086 124.788 118.700 0.003 0.000 2.468 197 N HA 0.128 4.868 4.740 -0.001 0.000 0.265 197 N C -1.658 173.845 175.510 -0.011 0.000 1.199 197 N CA -1.008 52.038 53.050 -0.005 0.000 0.928 197 N CB 1.179 39.658 38.487 -0.014 0.000 1.059 197 N HN 0.345 nan 8.380 nan 0.000 0.467 198 P HA -0.152 nan 4.420 nan 0.000 0.218 198 P C 0.625 177.937 177.300 0.021 0.000 1.146 198 P CA 0.984 64.098 63.100 0.024 0.000 0.813 198 P CB 0.162 31.884 31.700 0.036 0.000 0.778 199 N N -0.408 118.294 118.700 0.002 0.000 2.289 199 N HA -0.161 4.578 4.740 -0.001 0.000 0.184 199 N C 1.432 176.867 175.510 -0.125 0.000 1.016 199 N CA 1.115 54.164 53.050 -0.001 0.000 0.872 199 N CB -0.391 38.103 38.487 0.013 0.000 0.973 199 N HN 0.210 nan 8.380 nan 0.000 0.433 200 Q N -0.839 118.817 119.800 -0.240 0.000 2.360 200 Q HA 0.220 4.560 4.340 -0.001 0.000 0.202 200 Q C -0.389 175.518 176.000 -0.155 0.000 0.915 200 Q CA 0.086 55.581 55.803 -0.514 0.000 0.943 200 Q CB 0.614 29.131 28.738 -0.369 0.000 1.064 200 Q HN 0.338 nan 8.270 nan 0.000 0.511 201 L N 0.009 121.227 121.223 -0.008 0.000 2.319 201 L HA 0.560 4.900 4.340 -0.001 0.000 0.267 201 L C -0.153 176.795 176.870 0.130 0.000 1.011 201 L CA -0.672 54.212 54.840 0.073 0.000 0.818 201 L CB 2.052 44.154 42.059 0.071 0.000 1.316 201 L HN -0.029 nan 8.230 nan 0.000 0.432 202 S N 0.638 116.433 115.700 0.158 0.000 2.611 202 S HA 0.740 5.210 4.470 -0.001 0.000 0.268 202 S C -1.267 173.479 174.600 0.243 0.000 1.156 202 S CA -0.834 57.469 58.200 0.171 0.000 0.817 202 S CB 1.831 65.077 63.200 0.078 0.000 1.122 202 S HN 0.513 nan 8.310 nan 0.000 0.466 203 F N -0.667 119.327 119.950 0.074 0.000 2.588 203 F HA 0.940 5.466 4.527 -0.002 0.000 0.310 203 F C -0.919 174.905 175.800 0.040 0.000 1.082 203 F CA -0.610 57.434 58.000 0.074 0.000 0.929 203 F CB 1.741 40.810 39.000 0.115 0.000 1.254 203 F HN 0.658 nan 8.300 nan 0.000 0.455 204 S N 1.128 116.886 115.700 0.096 0.000 2.546 204 S HA 0.641 5.110 4.470 -0.001 0.000 0.274 204 S C -1.335 173.277 174.600 0.020 0.000 1.121 204 S CA -0.910 57.248 58.200 -0.070 0.000 0.887 204 S CB 1.768 64.930 63.200 -0.063 0.000 1.094 204 S HN 0.883 nan 8.310 nan 0.000 0.474 205 S N 0.838 116.488 115.700 -0.083 0.000 2.449 205 S HA 0.557 5.027 4.470 -0.001 0.000 0.310 205 S C -0.857 173.631 174.600 -0.186 0.000 1.096 205 S CA -0.450 57.728 58.200 -0.036 0.000 1.095 205 S CB 0.349 63.621 63.200 0.120 0.000 1.007 205 S HN 0.695 nan 8.310 nan 0.000 0.474 206 Y N 3.823 123.957 120.300 -0.277 0.000 2.467 206 Y HA 0.322 4.872 4.550 -0.000 0.000 0.250 206 Y C 1.858 177.483 175.900 -0.457 0.000 1.155 206 Y CA 0.243 58.210 58.100 -0.221 0.000 1.249 206 Y CB 0.265 38.551 38.460 -0.291 0.000 1.146 206 Y HN 1.081 nan 8.280 nan 0.000 0.524 207 G N 1.131 109.649 108.800 -0.471 0.000 2.596 207 G HA2 -0.420 3.539 3.960 -0.001 0.000 0.295 207 G HA3 -0.420 3.539 3.960 -0.001 0.000 0.295 207 G C 1.182 175.917 174.900 -0.276 0.000 1.240 207 G CA 0.715 45.428 45.100 -0.646 0.000 0.985 207 G HN 0.578 nan 8.290 nan 0.000 0.555 208 S N 0.150 115.668 115.700 -0.305 0.000 2.631 208 S HA 0.375 4.844 4.470 -0.001 0.000 0.217 208 S C 1.179 175.720 174.600 -0.098 0.000 0.958 208 S CA 1.250 59.330 58.200 -0.199 0.000 0.920 208 S CB -0.540 62.429 63.200 -0.384 0.000 0.776 208 S HN 1.967 nan 8.310 nan 0.000 0.517 209 T N 0.362 114.877 114.554 -0.065 0.000 2.828 209 T HA 0.326 4.675 4.350 -0.001 0.000 0.290 209 T C 0.258 175.052 174.700 0.156 0.000 1.019 209 T CA -0.492 61.639 62.100 0.052 0.000 1.031 209 T CB 0.038 68.972 68.868 0.110 0.000 1.001 209 T HN 0.374 nan 8.240 nan 0.000 0.531 210 N N 0.701 119.467 118.700 0.110 0.000 2.756 210 N HA -0.095 4.644 4.740 -0.001 0.000 0.248 210 N C -2.664 172.805 175.510 -0.068 0.000 1.062 210 N CA 0.154 53.239 53.050 0.058 0.000 0.696 210 N CB -1.210 37.365 38.487 0.147 0.000 0.946 210 N HN 0.577 nan 8.380 nan 0.000 0.548 211 P HA 0.185 nan 4.420 nan 0.000 0.272 211 P C 1.367 178.582 177.300 -0.142 0.000 1.223 211 P CA -0.373 62.666 63.100 -0.102 0.000 0.784 211 P CB 0.791 32.455 31.700 -0.060 0.000 0.923 212 I N 0.081 120.551 120.570 -0.167 0.000 2.286 212 I HA -0.065 4.105 4.170 -0.001 0.000 0.245 212 I C 1.125 177.191 176.117 -0.086 0.000 1.104 212 I CA 1.270 62.486 61.300 -0.140 0.000 1.397 212 I CB -0.139 37.779 38.000 -0.137 0.000 1.072 212 I HN 0.368 nan 8.210 nan 0.000 0.417 213 A N 0.126 122.904 122.820 -0.069 0.000 2.527 213 A HA 0.664 4.983 4.320 -0.001 0.000 0.293 213 A C -2.533 175.027 177.584 -0.040 0.000 1.117 213 A CA -1.415 50.594 52.037 -0.047 0.000 0.723 213 A CB 0.820 19.797 19.000 -0.038 0.000 1.313 213 A HN -0.182 nan 8.150 nan 0.000 0.411 214 P HA 0.130 nan 4.420 nan 0.000 0.271 214 P C -0.452 176.834 177.300 -0.024 0.000 1.244 214 P CA -0.006 63.078 63.100 -0.026 0.000 0.793 214 P CB 0.427 32.115 31.700 -0.020 0.000 0.984 215 N N -0.093 118.592 118.700 -0.024 0.000 2.327 215 N HA -0.030 4.709 4.740 -0.001 0.000 0.231 215 N C 0.892 176.395 175.510 -0.012 0.000 1.130 215 N CA -0.186 52.852 53.050 -0.021 0.000 0.845 215 N CB -0.223 38.245 38.487 -0.032 0.000 1.073 215 N HN 0.442 nan 8.380 nan 0.000 0.496 216 D N -0.291 120.103 120.400 -0.010 0.000 2.117 216 D HA -0.101 4.539 4.640 -0.001 0.000 0.198 216 D C 0.744 177.043 176.300 -0.001 0.000 0.982 216 D CA 1.009 55.006 54.000 -0.005 0.000 0.828 216 D CB -0.263 40.534 40.800 -0.006 0.000 0.967 216 D HN 0.182 nan 8.370 nan 0.000 0.464 217 S N -1.296 114.403 115.700 -0.001 0.000 2.638 217 S HA 0.397 4.867 4.470 -0.001 0.000 0.302 217 S C 0.759 175.362 174.600 0.006 0.000 1.096 217 S CA -0.885 57.316 58.200 0.002 0.000 0.953 217 S CB 2.012 65.213 63.200 0.001 0.000 1.107 217 S HN 0.032 nan 8.310 nan 0.000 0.503 218 L N 0.978 122.206 121.223 0.010 0.000 2.042 218 L HA -0.008 4.332 4.340 -0.001 0.000 0.210 218 L C 2.478 179.356 176.870 0.014 0.000 1.076 218 L CA 2.300 57.148 54.840 0.015 0.000 0.749 218 L CB -0.960 41.109 42.059 0.016 0.000 0.893 218 L HN 0.977 nan 8.230 nan 0.000 0.432 219 E N -0.049 120.156 120.200 0.008 0.000 2.031 219 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 219 E C 1.999 178.600 176.600 0.002 0.000 0.994 219 E CA 2.046 58.449 56.400 0.004 0.000 0.800 219 E CB -0.304 29.396 29.700 -0.000 0.000 0.752 219 E HN 0.665 nan 8.360 nan 0.000 0.447 220 N N -0.536 118.162 118.700 -0.003 0.000 2.244 220 N HA -0.077 4.663 4.740 -0.001 0.000 0.183 220 N C 1.767 177.274 175.510 -0.005 0.000 1.016 220 N CA 0.692 53.736 53.050 -0.009 0.000 0.866 220 N CB -0.032 38.447 38.487 -0.013 0.000 0.980 220 N HN 0.042 nan 8.380 nan 0.000 0.430 221 R N 0.413 120.915 120.500 0.004 0.000 2.152 221 R HA -0.005 4.334 4.340 -0.001 0.000 0.232 221 R C 1.979 178.295 176.300 0.027 0.000 1.117 221 R CA 0.958 57.064 56.100 0.011 0.000 0.981 221 R CB -0.158 30.152 30.300 0.016 0.000 0.870 221 R HN 0.337 nan 8.270 nan 0.000 0.451 222 M N 0.404 120.023 119.600 0.032 0.000 2.132 222 M HA -0.158 4.321 4.480 -0.001 0.000 0.263 222 M C 1.961 178.289 176.300 0.046 0.000 1.065 222 M CA 1.674 57.005 55.300 0.050 0.000 1.122 222 M CB -0.138 32.487 32.600 0.041 0.000 1.365 222 M HN 0.005 nan 8.290 nan 0.000 0.411 223 K N 0.215 120.624 120.400 0.015 0.000 2.113 223 K HA -0.149 4.171 4.320 -0.001 0.000 0.208 223 K C 1.497 178.089 176.600 -0.013 0.000 1.047 223 K CA 1.245 57.528 56.287 -0.007 0.000 0.928 223 K CB -0.300 32.182 32.500 -0.031 0.000 0.716 223 K HN 0.351 nan 8.250 nan 0.000 0.446 224 N N 0.738 119.435 118.700 -0.004 0.000 2.416 224 N HA -0.056 4.683 4.740 -0.001 0.000 0.177 224 N C -0.016 175.536 175.510 0.069 0.000 1.036 224 N CA 0.517 53.564 53.050 -0.005 0.000 0.901 224 N CB -0.020 38.457 38.487 -0.016 0.000 0.976 224 N HN 0.126 nan 8.380 nan 0.000 0.444 225 N N 2.560 121.321 118.700 0.101 0.000 2.807 225 N HA 0.047 4.786 4.740 -0.001 0.000 0.259 225 N C 0.036 175.729 175.510 0.305 0.000 1.149 225 N CA 0.132 53.280 53.050 0.162 0.000 1.042 225 N CB 0.511 39.091 38.487 0.156 0.000 1.367 225 N HN 0.302 nan 8.380 nan 0.000 0.516 226 R N -0.635 120.067 120.500 0.337 0.000 2.733 226 R HA 0.500 4.839 4.340 -0.001 0.000 0.272 226 R C -1.984 174.638 176.300 0.536 0.000 1.029 226 R CA -0.650 55.732 56.100 0.469 0.000 0.888 226 R CB 0.568 31.024 30.300 0.261 0.000 1.251 226 R HN -0.109 nan 8.270 nan 0.000 0.464 227 V N 0.899 121.168 119.914 0.590 0.000 2.604 227 V HA 0.480 4.599 4.120 -0.001 0.000 0.305 227 V C -0.404 175.932 176.094 0.403 0.000 1.043 227 V CA -0.681 61.944 62.300 0.542 0.000 0.888 227 V CB 1.909 34.106 31.823 0.623 0.000 0.995 227 V HN 0.726 nan 8.190 nan 0.000 0.429 228 E N 3.768 124.212 120.200 0.406 0.000 2.212 228 E HA 0.536 4.886 4.350 -0.001 0.000 0.268 228 E C -1.270 175.471 176.600 0.236 0.000 0.902 228 E CA -0.837 55.723 56.400 0.266 0.000 0.779 228 E CB 2.266 32.237 29.700 0.451 0.000 1.172 228 E HN 0.370 nan 8.360 nan 0.000 0.409 229 I N 3.056 123.634 120.570 0.013 0.000 2.331 229 I HA 0.272 4.441 4.170 -0.001 0.000 0.292 229 I C -0.551 175.443 176.117 -0.205 0.000 0.998 229 I CA -0.301 60.940 61.300 -0.099 0.000 1.267 229 I CB -0.006 37.804 38.000 -0.317 0.000 1.386 229 I HN 0.436 nan 8.210 nan 0.000 0.476 230 F N 6.095 125.877 119.950 -0.281 0.000 2.444 230 F HA 0.468 4.995 4.527 -0.000 0.000 0.342 230 F C -0.020 175.588 175.800 -0.320 0.000 1.121 230 F CA -0.559 57.302 58.000 -0.232 0.000 0.997 230 F CB 1.227 40.206 39.000 -0.035 0.000 1.130 230 F HN 0.162 nan 8.300 nan 0.000 0.454 231 F N 1.559 121.583 119.950 0.123 0.000 2.404 231 F HA 0.375 4.902 4.527 -0.001 0.000 0.345 231 F C 0.551 176.439 175.800 0.148 0.000 1.110 231 F CA -0.596 57.472 58.000 0.114 0.000 1.130 231 F CB 1.417 40.441 39.000 0.041 0.000 1.129 231 F HN 0.292 nan 8.300 nan 0.000 0.500 232 S N 2.710 118.597 115.700 0.312 0.000 2.474 232 S HA 0.617 5.086 4.470 -0.001 0.000 0.321 232 S C -0.529 174.193 174.600 0.204 0.000 1.080 232 S CA -0.252 58.084 58.200 0.226 0.000 1.106 232 S CB 0.865 64.170 63.200 0.175 0.000 0.984 232 S HN 0.801 nan 8.310 nan 0.000 0.464 233 T N 2.820 117.468 114.554 0.158 0.000 2.894 233 T HA 0.488 4.838 4.350 -0.001 0.000 0.309 233 T C -1.254 173.493 174.700 0.078 0.000 1.208 233 T CA -0.696 61.475 62.100 0.119 0.000 1.016 233 T CB 1.417 70.348 68.868 0.106 0.000 1.192 233 T HN 0.792 nan 8.240 nan 0.000 0.491 234 D N 1.922 122.357 120.400 0.059 0.000 2.451 234 D HA 0.528 5.168 4.640 -0.001 0.000 0.259 234 D C 1.495 177.816 176.300 0.035 0.000 1.201 234 D CA -0.049 53.976 54.000 0.042 0.000 1.028 234 D CB 0.383 41.202 40.800 0.033 0.000 1.095 234 D HN 0.577 nan 8.370 nan 0.000 0.539 235 A N 0.026 122.861 122.820 0.026 0.000 1.969 235 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 235 A C 1.787 179.379 177.584 0.012 0.000 1.169 235 A CA 1.115 53.163 52.037 0.018 0.000 0.635 235 A CB -0.677 18.332 19.000 0.014 0.000 0.810 235 A HN 0.584 nan 8.150 nan 0.000 0.445 236 N N 0.441 119.149 118.700 0.014 0.000 2.250 236 N HA -0.087 4.652 4.740 -0.001 0.000 0.181 236 N C 0.676 176.193 175.510 0.011 0.000 1.017 236 N CA 1.295 54.351 53.050 0.009 0.000 0.866 236 N CB -0.392 38.102 38.487 0.011 0.000 0.985 236 N HN 0.374 nan 8.380 nan 0.000 0.429 237 D N 1.126 121.538 120.400 0.020 0.000 2.269 237 D HA -0.036 4.603 4.640 -0.001 0.000 0.208 237 D C 2.040 178.345 176.300 0.008 0.000 0.963 237 D CA 0.029 54.042 54.000 0.022 0.000 0.864 237 D CB -0.092 40.733 40.800 0.041 0.000 0.936 237 D HN 0.172 nan 8.370 nan 0.000 0.505 238 L N 0.769 121.996 121.223 0.007 0.000 2.042 238 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 238 L C 2.157 179.027 176.870 -0.000 0.000 1.076 238 L CA 1.241 56.077 54.840 -0.007 0.000 0.749 238 L CB -0.137 41.925 42.059 0.006 0.000 0.893 238 L HN -0.064 nan 8.230 nan 0.000 0.432 239 S N -0.338 115.361 115.700 -0.002 0.000 2.359 239 S HA -0.226 4.243 4.470 -0.001 0.000 0.224 239 S C 1.840 176.451 174.600 0.019 0.000 1.035 239 S CA 1.566 59.763 58.200 -0.006 0.000 1.018 239 S CB -0.319 62.864 63.200 -0.028 0.000 0.876 239 S HN 0.425 nan 8.310 nan 0.000 0.448 240 K N 0.886 121.290 120.400 0.007 0.000 2.032 240 K HA -0.054 4.265 4.320 -0.001 0.000 0.209 240 K C 2.079 178.676 176.600 -0.004 0.000 1.048 240 K CA 1.416 57.708 56.287 0.008 0.000 0.927 240 K CB -0.502 32.003 32.500 0.008 0.000 0.712 240 K HN 0.330 nan 8.250 nan 0.000 0.441 241 I N 0.122 120.665 120.570 -0.045 0.000 2.127 241 I HA -0.326 3.843 4.170 -0.001 0.000 0.241 241 I C 2.542 178.592 176.117 -0.110 0.000 1.075 241 I CA 1.593 62.809 61.300 -0.141 0.000 1.334 241 I CB -0.456 37.351 38.000 -0.322 0.000 1.040 241 I HN 0.262 nan 8.210 nan 0.000 0.405 242 H N 0.315 119.296 119.070 -0.149 0.000 2.265 242 H HA -0.257 4.299 4.556 -0.001 0.000 0.295 242 H C 2.579 177.869 175.328 -0.063 0.000 1.084 242 H CA 2.430 58.410 56.048 -0.114 0.000 1.261 242 H CB -0.017 29.693 29.762 -0.087 0.000 1.360 242 H HN 0.292 nan 8.280 nan 0.000 0.487 243 S N -0.332 115.478 115.700 0.183 0.000 2.359 243 S HA -0.186 4.283 4.470 -0.001 0.000 0.224 243 S C 2.264 176.901 174.600 0.060 0.000 1.035 243 S CA 1.739 60.010 58.200 0.117 0.000 1.018 243 S CB -0.560 62.676 63.200 0.060 0.000 0.876 243 S HN 0.497 nan 8.310 nan 0.000 0.448 244 I N 1.069 121.657 120.570 0.031 0.000 2.226 244 I HA -0.157 4.013 4.170 -0.001 0.000 0.245 244 I C 2.417 178.562 176.117 0.048 0.000 1.100 244 I CA 1.216 62.532 61.300 0.026 0.000 1.374 244 I CB -0.287 37.724 38.000 0.018 0.000 1.057 244 I HN 0.342 nan 8.210 nan 0.000 0.413 245 L N 0.009 121.250 121.223 0.030 0.000 2.083 245 L HA -0.259 4.080 4.340 -0.001 0.000 0.209 245 L C 2.090 179.052 176.870 0.153 0.000 1.083 245 L CA 1.340 56.248 54.840 0.113 0.000 0.752 245 L CB -0.674 41.344 42.059 -0.067 0.000 0.899 245 L HN 0.258 nan 8.230 nan 0.000 0.433 246 D N -0.009 120.418 120.400 0.045 0.000 2.117 246 D HA -0.167 4.472 4.640 -0.001 0.000 0.197 246 D C 1.922 178.264 176.300 0.071 0.000 0.987 246 D CA 1.101 55.138 54.000 0.062 0.000 0.829 246 D CB -0.150 40.698 40.800 0.081 0.000 0.961 246 D HN 0.207 nan 8.370 nan 0.000 0.460 247 N N -0.001 118.728 118.700 0.049 0.000 2.188 247 N HA -0.132 4.607 4.740 -0.001 0.000 0.184 247 N C 1.542 177.039 175.510 -0.023 0.000 1.018 247 N CA 0.922 53.981 53.050 0.015 0.000 0.858 247 N CB -0.057 38.434 38.487 0.006 0.000 0.989 247 N HN 0.186 nan 8.380 nan 0.000 0.426 248 E N -0.956 119.214 120.200 -0.050 0.000 2.250 248 E HA 0.083 4.433 4.350 -0.001 0.000 0.192 248 E C 0.843 177.213 176.600 -0.383 0.000 0.986 248 E CA 0.839 57.097 56.400 -0.237 0.000 0.849 248 E CB -0.035 29.460 29.700 -0.341 0.000 0.797 248 E HN 0.300 nan 8.360 nan 0.000 0.482 249 F N -0.149 119.803 119.950 0.004 0.000 2.602 249 F HA 0.315 4.841 4.527 -0.001 0.000 0.284 249 F C 0.965 176.760 175.800 -0.007 0.000 1.111 249 F CA -0.004 58.000 58.000 0.007 0.000 1.405 249 F CB 0.399 39.405 39.000 0.009 0.000 1.121 249 F HN -0.111 nan 8.300 nan 0.000 0.603 250 N N 1.488 120.275 118.700 0.144 0.000 2.476 250 N HA 0.247 4.987 4.740 -0.001 0.000 0.257 250 N C -2.408 173.123 175.510 0.036 0.000 0.970 250 N CA -1.249 51.848 53.050 0.078 0.000 0.938 250 N CB 1.222 39.748 38.487 0.065 0.000 1.144 250 N HN -0.117 nan 8.380 nan 0.000 0.500 251 P HA 0.000 nan 4.420 nan 0.000 0.216 251 P CA 0.000 63.102 63.100 0.004 0.000 0.800 251 P CB 0.000 31.701 31.700 0.002 0.000 0.726